Dortmund Data Bank (DDB) Retrieval, Display, Plot, and Calculation Tutorial and Documentation DDBSP - Dortmund Data Bank Software Package DDBST Software & Separation Technology GmbH Marie-Curie-Straße 10 D-26129 Oldenburg Tel.: +49 (0) 441 361819 0 Fax: +49 (0) 441 361819 10 E-Mail:
[email protected] Web: www.ddbst.com DDBSP- Dortmund Data Bank Software Package 2012 Content 1 Introduction.........................................................................................................................................................5 2 Starting the Dortmund Data Bank Retrieval Program .........................................................................................6 3 Searching.............................................................................................................................................................7 3.1 Building a Simple Systems Query ..........................................................................................................................7 3.2 Building a Query with Component Lists.................................................................................................................9 3.3 Examining Further Query List Functionality........................................................................................................10 3.4 Import Aspen Components....................................................................................................................................13 3.5 Searching for the Data Sets of a Reference ..........................................................................................................15 3.6 Search Data Sets by Data Set or Reference Numbers...........................................................................................16 3.7 Searching Data Sets With Specified Pure Component Properties........................................................................17 3.8 Searching Vapor-Liquid and Solid-Liquid Equilibria with Specified Temperatures and Pressures....................20 3.9 Selectivity Search...................................................................................................................................................22 3.10 Search Options.....................................................................................................................................................23 Data Banks Preselection.................................................................................................................23 Pure Component Properties Preselection........................................................................................24 Extended Database Properties........................................................................................................25 Other Search Options......................................................................................................................26 4 Exploring the Data Bank – Statistics.................................................................................................................27 4.1 DDB Statistics........................................................................................................................................................27 4.2 Journals and Data Sets per Year............................................................................................................................29 Data Sets per Year..........................................................................................................................29 Journals...........................................................................................................................................30 References per Year........................................................................................................................31 5 A First Look at Predictions................................................................................................................................32 6 Using and Understanding the Query Result Window........................................................................................34 6.1 File Menu...............................................................................................................................................................34 6.2 Edit Menu..............................................................................................................................................................36 7 Saving and Loading Data Files..........................................................................................................................38 8 Exploring the Data Set List Grid.......................................................................................................................40 9 Displaying Sub Lists..........................................................................................................................................43 10 Single Dataset Display ....................................................................................................................................44 11 Data Set Display Options................................................................................................................................47 11.1 Display Additional Information...........................................................................................................................47 11.2 Query Result Options..........................................................................................................................................51 12 Compact Data Display.....................................................................................................................................53 13 Units................................................................................................................................................................ 54 Mixture Data Banks – Compositions..............................................................................................54 Mixture Data Banks – Properties....................................................................................................54 Pure Component Properties...........................................................................................................55 14 Consistency Tests............................................................................................................................................56 14.1 Point-to-Point Test...............................................................................................................................................56 14.2 Area Test..............................................................................................................................................................57 Isothermal data................................................................................................................................57 Isobaric data....................................................................................................................................57 14.3 Automatic Tests...................................................................................................................................................58 15 Modifying and Editing Datasets......................................................................................................................59 Dortmund Data Bank Page 2 of 122 DDBSP- Dortmund Data Bank Software Package 2012 15.1 Editing Experimental Data .................................................................................................................................59 15.2 Specifying Quality and Data Source...................................................................................................................59 15.3 Evaluate Azeotropy.............................................................................................................................................60 15.4 Change LEAR Number ......................................................................................................................................62 15.5 Edit Comment......................................................................................................................................................63 15.6 Append Comment ...............................................................................................................................................64 15.7 Change Component Order...................................................................................................................................64 15.8 Add/Modify Extended References......................................................................................................................64 15.9 Convert GLE Data Sets to HPV Data Sets..........................................................................................................64 15.10 Convert HPV Data Sets to VLE Data Sets........................................................................................................64 15.11 Convert VLE/HPV TPxy to Pxy(T) Datasets and Txy(P) Datasets.................................................................65 15.12 Split VIS Datasets (Isoplethic Ranges, Marked Sets).......................................................................................65 15.13 Create gE Model Interaction Parameters...........................................................................................................65 15.14 Apelblat Correlation..........................................................................................................................................66 16 Query Result Statistics....................................................................................................................................68 16.1 Summary.............................................................................................................................................................68 16.2 Systems List........................................................................................................................................................69 16.3 Triangle for Binary Systems...............................................................................................................................70 17 Predict ............................................................................................................................................................ 72 17.1 ACM....................................................................................................................................................................72 17.2 ACT.....................................................................................................................................................................72 Selectivity Calculation...................................................................................................................73 17.3 AZD.....................................................................................................................................................................75 17.4 ELE......................................................................................................................................................................76 17.5 GLE......................................................................................................................................................................77 17.6 HE........................................................................................................................................................................77 17.7 VLE/HPV............................................................................................................................................................78 Predict with EOS............................................................................................................................80 Calculation of the Solubility of Solids in Supercritical Fluids.......................................................81 Deviation Plot................................................................................................................................83 17.8 LLE......................................................................................................................................................................83 17.9 PCP......................................................................................................................................................................84 17.10 POW...................................................................................................................................................................85 17.11 SLE....................................................................................................................................................................86 17.12 VE......................................................................................................................................................................87 17.13 Entering gE Model Parameters..........................................................................................................................88 17.14 Checking Availability of Model Parameters.....................................................................................................90 17.15 Using Aspen Projects........................................................................................................................................91 17.16 PRO/II Calculations...........................................................................................................................................93 18 Fit Equation Parameters...................................................................................................................................99 18.1 AAE.....................................................................................................................................................................99 18.2 CPE, VE, HE, VIS ..............................................................................................................................................99 18.3 GLE....................................................................................................................................................................102 18.4 LLE....................................................................................................................................................................103 18.5 PCP ...................................................................................................................................................................104 18.6 SLE....................................................................................................................................................................105 18.7 VLE/HPV..........................................................................................................................................................106 19 Simultaneous Fit – RecVal/3.........................................................................................................................108 20 Simultaneous Fit – RecPar/1.........................................................................................................................111 21 Plot................................................................................................................................................................ 112 Dortmund Data Bank Page 3 of 122 ..................................Dortmund Data Bank Software Package 2012 22 Data Export.....................................113 22......................................2 Aspen INP Format..............................................................................................................................................................................116 22.....................119 23 Appendix............................121 Dortmund Data Bank Page 4 of 122 .......................................3 Data Points Export ......................................................................113 22.........................................................................................................................................................................1 PPDX format...1 Example for “Display Component or List Related Statistics”...............................................................................................................................................................................DDBSP..............121 23....... ) are used extensively in this tutorial so please keep them in mind. transport Surface tension of mixtures Speeds of sound of mixtures Thermal conductivities of mixtures Liquid-liquid equilibria Vapor-liquid equilibria for systems containing components with boiling points below 0 °C Heats of mixing Gas solubilities Salt solubilities Vapor-liquid equilibria for systems containing solved salts Gas solubilities of electrolyte-containing systems Critical Data of Mixtures Excess heat capacities Azeotropic/zeotropic information Activity coefficients at infinite dilution .DDBSP. volumes. densities Solid-liquid equilibria for systems without salt Octanol-Water partition coefficients Thermodynamic data of polymer containing systems Pure component properties – P-v-T.Dortmund Data Bank Software Package 2012 1 Introduction This document describes the main program for searching and using experimental data from the Dortmund Data Bank (DDB). The data banks are Short Term VLE VIS VE SLE POW POLYMER PCP MSFT MSOS MTCN LLE HPV HE GLE ESLE ELE EGLE CRI CPE AZD ACT ACM AAE Mixture viscosities Excess volumes. caloric.ternary systems Adsorbent/adsorptive equilibria Data Banks Descriptions Vapor-liquid equilibria for systems containing components with boiling points above 0 °C The short terms (VLE etc. This document does not cover all features if they are part of other standalone programs – like the component management and the editors.binary systems Activity coefficients at infinite dilution . It is organized in chapters – every chapter describing a typical approach for using the DDB in a productive and efficient way. The Dortmund Data Bank is actually not a single database but contains over a dozen different data banks for different data types. This document tries to be a tutorial but also tries to cover every function at least cursorily. Dortmund Data Bank Page 5 of 122 . Dortmund Data Bank Software Package 2012 2 Starting the Dortmund Data Bank Retrieval Program Figure 1 Figure 1 shows a typical program group (Windows package.DDBSP. Figure 2 Dortmund Data Bank Dortmund Data Bank Page 6 of 122 . The program itself starts with a query definition dialog. Possible queries can be • • • • • / Menu) for the DDB software Systems (build of components and of component lists) References (literature information) Single sets (data set numbers) Pure component properties A special query for selectivity searches (in the ACT database). Dortmund Data Bank Software Package 2012 3 Searching 3. A system in our terms means a list of DDB specific components.1 Building a Simple Systems Query In this step we will build a systems query for a three components system and take a look at the different search options for such a system. DDB components are stored in a component definition file which can be searched with the ComponentSelection program. For the purposes of this tutorial it is sufficient to take a rather quick look at the program. Dortmund Data Bank Page 7 of 122 . Component Selection displays the list of components with their • DDB internal number. Press and the ComponentSelection search dialog is displayed: Figure 3 Component Selection This programs has a lot of different search modes which we will not cover here in depth.DDBSP. ComponentSelection displays all components which names contain “nonane”. Dortmund Data Bank Page 8 of 122 . customer defined components). the CAS registry number. • • • • A component can be selected by a double-click or by checking its line and pressing the button. and the molecular weight. and for private. Figure 4 Component Selection Search Modes After pressing the search button or by pressing the return/enter key the search is performed. Note: Dibutyl sulfide has been found be cause of the also stored synonym Thianonane. salt → 'S'.DDBSP. adsorbent → 'A'. The query result window now contains three components and the search buttons are all enabled now. the empirical formula. The single exact matching name is the first of the list. Nonane has to be searched since it isn't displayed under the first twelve components which are initially shown.Dortmund Data Bank Software Package • 2012 their type (normal → 'C'. After double-clicking the Nonane line the component is added to the query list. their location ( for the public – DDBST – component list. The third component shall be CH 4O – Methanol. The search string “nonane” (cases are ignored) has to be typed in the search field. polymer → 'P'). 2012 A 'System and Subsystem' search finds all data sets build of the three components plus all data sets build by the binary (Acetone/Nonane.Dortmund Data Bank Software Package The single buttons perform different type of searches: Button Function An 'Exact Search' finds only data sets build of the three collected components.2 Building a Query with Component Lists Besides single components like Acetone it is also possible to introduce component lists in the query list. An 'As Subsystem' search find all data sets build of the three collected components plus all data sets with these components and any other (quaternary and higher systems).DDBSP. Nonane/Methanol) subsystems and data sets for the pure components. Component lists can be build in ComponentSelection by selecting multiple components and press the button. The resulting query window is Dortmund Data Bank Page 9 of 122 . An exact match search of this three-component-system yields the following data sets for LLE. This button is only enabled if a single line in the query result window is selected. 3. If this line only contains a single components. This search only find sets for the components in that marked line. only pure component data sets will be found. Acetone/Methanol. STL” or “. This means that an 'Exact Match Search' now finds ternary systems with Nonane/Methanol and any the three components of the list Acetone/Ethanol/Diethyl Ether. can be stored within ComponentSelection) it is also possible to load these files by the button. The component is treated like a single component. The 'Name' column contains hyper links which allow to display component details in the component editor. 1.3 Examining Further Query List Functionality The component list contains three active areas.DDBSP. 3. 2.STX” files. The search mode now has the effect that data sets are found (pure. binary. 3. two. The 'Number' column contains hyper links which allow to display the content of the line in ComponentSelection. or three of the list's components. and ternary) which are only containing one. The button removes the component or list. This allows to display and modify list members and to replace components. If the mouse hovers over the “[List]” hyper link the Dortmund Data Bank displays the content of the list in a hint window – if the list contains less than 10 components. Dortmund Data Bank Page 10 of 122 .Dortmund Data Bank Software Package 2012 If a component list is available on disk (“. “Alternative” Names allows to switch between the two main synonyms stored in the component basic file. • “Main” resp.Dortmund Data Bank Software Package 2012 Figure 5 Component Editor The component list also has a context menu with some repeated and few new functions.DDBSP. Dortmund Data Bank Page 11 of 122 . 'Expand List to Single Entries' breaks a list into pieces. Figure 7: Display Structure Figure 6: Context Menu . • 'Display Component/List Related Statistics' starts a sub list search for the selected component or list and display a detailed list of available data sets. The edit field below the list allows to enter DDB component numbers directly and add the components either separately or as a list. which are stored in separate definition files) have to be typed the data type can be Figure 8: Entering DDB Component Codes switched to salts. 'Combine Entries to Single List' builds a single list from all components (disregarding lists or single components) currently in the query list (in the current example the result is a single list with five components). In this special case the salt numbers will be displayed as salt number plus one million.Query Window • • • • • • 'Clear' remove all components and lists and does the same as pressing the “Search Data for Component List” or “Search Data for Component” allow the “Exact Match” or “As Subsystem “ search for components or lists from a single selected line in the Query table without having to remove all other entries first. An example is given in the appendix: Example for “Display Component or List Related Statistics” on page 121. adsorbents or polymers by pressing the 's'. the adsorbent numbers as adsorbent number plus two millions and the polymer number plus three millions: After adding the line the query list looks like Dortmund Data Bank Page 12 of 122 . button. 'p'. or 'a' key. 'Display Structure' allows to take a look at the structure of the selected component.Dortmund Data Bank Software Package • 2012 'Add Component' and 'Add Compound List' are calling the same functions as the buttons. 'Remove Component/List' removes the selected component or list (same as pressing the 'Remove' button). If non-normal components (such as salts.DDBSP. polymers and adsorbents. and • 'Display/Edit Compound List Entries' displays the current line in ComponentSelection (same function as the hyper link in the 'Number' column. This field is only useful for experienced users knowing DDB codes for at least some components. salts. The DDB maintains currently four component lists (normal components. This procedure is rather slow because Page 13 of 122 Dortmund Data Bank . adsorbents. and “.apt”.Dortmund Data Bank Software Package 2012 The “Add connected salts/components” check box is useful for adding components which are stored as normal components as well as salts. This is only working if Aspen is installed on the same workstation where the Dortmund Data Bank program is running. If this check box is checked the program automatically creates this list. using Aspen directly via an OLE access. To find all occurrences of a salt (as a salt in the ESLE and the ELE data banks and as a normal component in all other data banks) it is necessary to create a list of both manifestations. The program recognizes valid CAS registry numbers and allows starting a direct search. The import can be done by • • using native internal routines inside the Dortmund Data Bank program.DDBSP. This is the quick and recommended way and supports the Aspen file types “. “. 3.inp”.bkp”.4 Import Aspen Components The Dortmund Data Bank program can read component information from Aspen projects and files. This feature is not available for adsorbents and polymers because these type of components don't have duplicate entries in two lists. polymers) and almost all salts are having entries also in the normal component list. DDBSP- Dortmund Data Bank Software Package 2012 Aspen has to be started in the background including a license request. The only advantage is that beside the three file types “.inp”, “.bkp” and “.apt” also “.apw” files can be opened. Figure 9: Importing Aspen Components The most important column is the “DDB Number” column. If a component has been identified the DDB number is displayed. If the component is not known a “0” is displayed. In this case there are two possibilities: • “Change the DDB Number”: This allows to search an already existing DDB component and use its number. Figure 10: Adding a New Component • “Add as New Component”: This open a “New Component” dialog where the component can be added to the DDB component list (a private component number is preferred). Dortmund Data Bank Page 14 of 122 DDBSP- Dortmund Data Bank Software Package 2012 The component identification is done by a list of Aspen aliases, IDs, and names stored in the synonyms data base of the Dortmund Data Bank. This list has been created from Aspen's version 11. 3.5 Searching for the Data Sets of a Reference All data sets in the DDB are referenced. Sources are articles, theses, private communications, company data, deposited documents like VINITI, proceedings and so on. These papers have been retrieved, evaluated and the experimental data are now building the DDB. The literature management program (LEAR) is a separate program but the dialogs are incorporated seamlessly. The literature search is started by pressing the Figure 11 Search for References Figure 12 Literature Search Result Dortmund Data Bank Page 15 of 122 DDBSP- Dortmund Data Bank Software Package 2012 button. LEAR provides two search modes, one for experienced users with many possible search items and possible combinations and one easier quick search mode which we'll use here. The dialog has six fields where authors, publication year, first page, journal number, volume, title words, and LEAR record numbers can be entered. Any non-empty field must be found for a successful match – e. g. if authors and a year are specified only articles from these authors published in the specified year will be found. The “Libraries to be Searched” field contains one or two literature data banks – one public (DDBST) database and one private (customer) database if available. The search result is a list with the found articles. The details of the article can be displayed by a double-click and the reference is selected by pressing the button. The search is started now automatically and all data sets from the specified reference or references are displayed. “Figure 13: Data Sets from Specified Literature” show a query result for reference 48664 (Wittig et al.).: Figure 13: Data Sets from Specified Literature 3.6 Search Data Sets by Data Set or Reference Numbers Data set and reference numbers are the most basic identifiers of a DDB data set. Dortmund Data Bank Page 16 of 122 “Data set Numbers” and “REF numbers” are database specific and if either a data set number or a REF number shall be searched the database has to selected from the drop-down menu. for the SLE database and for almost any other database.7 Searching Data Sets With Specified Pure Component Properties The property search dialog can be displayed by pressing the button.2. These sub numbers are called “REF Numbers” whereas the numbers from the complete list are denoted LEAR numbers (the program's name). Dortmund Data Bank Page 17 of 122 . The literature database contains special sub list numbers valid only for single data banks.Dortmund Data Bank Software Package 2012 Figure 14 Search by Data Set Numbers The reference numbers are actually coming in two flavors.DDBSP. If ranges are used blanks are not allowed as separators.3. for the VLE database.2. There are references numbers 1. 3. In case of a search for LEAR number this data bank menu is deactivated. The input edit fields allow to enter multiple numbers separated by spaces or semicolons and it is possible to define ranges of numbers by writing “lower number slash upper number” (“1/99”). and reference numbers 1.4 etc.4 etc.3. DDBSP.Dortmund Data Bank Software Package 2012 Figure 15: Pure Component Properties Search The property search dialog allows to specify the property. The questions (criteria) are simply upper and lower limits for a specific table item and are entered through a simple dialog. to restrict the search to a list of components and states. and allows to specify if a wanted value only needs to be present in a data set or if all data points of a set must meet the given criteria. Dortmund Data Bank Page 18 of 122 . one component list and a data set list.DDBSP.Dortmund Data Bank Software Package 2012 The results of a search are two lists.Data Set List The component list can be saved (as a “.STL” file) or directly used in subsequent searches and the data set list can be displayed as a Query Result window in the Dortmund Data Bank program.Component List Figure 17: Pure Component Property Search . Dortmund Data Bank Page 19 of 122 . Figure 16: Pure Component Property Search . The SLE (solubilities) data bank contains mainly only melting temperatures of mixtures without a given pressure. Figure 18: VLE/AZD/SLE Temperature/Pressure Search Menu Entry Figure 19: VLE/AZD/SLE Temperature/Pressure Search Criteria The search result are two different kind of windows. Both the VLE and the HPV data bank contain saturated vapor-liquid equilibrium temperature/pressure data values for specific compositions of binary or higher mixtures. The AZD (azeotropic data) contains also many data points where pressures and temperatures are given. For this reason it is possible to exclude the pressure limits from the search criterion. A table output with all matching data points Dortmund Data Bank Page 20 of 122 .8 Searching Vapor-Liquid and Solid-Liquid Equilibria with Specified Temperatures and Pressures This function is accessible through the “File” menu of the main window of the Dortmund Data Bank program.DDBSP.Dortmund Data Bank Software Package 2012 3. A standard query result window showing all the found data sets 2. 1. DDBSP.Dortmund Data Bank Software Package 2012 Figure 20: Search Result in Standard Query Window Figure 21: Search Result as Data Point Table Dortmund Data Bank Page 21 of 122 . Dortmund Data Bank Page 22 of 122 . The resulting query result and plot displays the usability of the solvent as entrainer in separation process mainly used to break azeotropes. 2.Dortmund Data Bank Software Package 2012 3. Search for all data sets for two solutes. This leads to a list of all solvents stored in the ACT data bank which can be further examined. This is useful if a specific solvent is known. Specification of two solutes and a single solvent. This dialog allows to perform three different tasks: 1.DDBSP.9 Selectivity Search Figure 22: Selectivity Search This selectivity search is specific search for ACT data bank (activity coefficients at infinite dilution of a single solute in a single solvent). Predicting selectivity.DDBSP.10 Search Options Data Banks Preselection Figure 24: Data Banks and Pure Component Property Preselection The search can be restricted to specified data banks. If a data bank is not available it is marked as “n. The resulting plot is the same as for the data set search with the exception that only predicted data are displayed.” and cannot be selected. 3. The prediction calculates activity coefficients at infinite dilution for both solvents in a single solvent and displays the result either as a table or as a query result in the Dortmund Data Bank program. a.Dortmund Data Bank Software Package 2012 Figure 23: Selectivity Diagram 3. The list shows always all possible parts of the Dortmund Data Bank. Dortmund Data Bank Page 23 of 122 . Pure Component Properties Preselection Figure 26: Pure Component Properties .Property Preselection The search for pure component properties can be restricted to specified properties.Dortmund Data Bank Software Package 2012 Figure 25: Data Bank Preselection Single data banks can be selected with a right-click with the mouse. Single properties can be selected with a right-click with the mouse.DDBSP. Dortmund Data Bank Page 24 of 122 . Dortmund Data Bank Software Package 2012 Extended Database Properties Figure 27: Extended Database .DDBSP. Single properties can be selected with a right-click with the mouse. Dortmund Data Bank Page 25 of 122 .Property Preselection The extended database contains multiple properties. The preselection allows limiting the search to single or some properties. Dortmund Data Bank Page 26 of 122 . This option now allows to avoid the retrieval of demo data sets during initial search.DDBSP. These data sets are normally displayed either as a density or as a heat capacity data set. It is then possible to hide the demo data sets in the search query result form.Dortmund Data Bank Software Package 2012 Other Search Options Figure 28: Other Search Options Salt Solubilities – Handling of Precipitated Components Salt solubility data contain solved and precipitated components and salts. These data sets only contain only a list of components but no experimental data. The number of precipitated components and salts can be very large because mainly of many different hydrates and other associates. Demo Data Sets The DDB is delivered with empty sets if a specific data base is not licensed. Switching on this option allows to duplicate the display of these data sets and the single data set will be displayed as a density data set and as a heat capacity data set as well. The option “Ignore Precipitated Components” allows to neglect the precipitated components. The search for an exact match of such a system containing seven or even more components is very difficult. These data sets are normally searched and displayed together with licensed data sets. Expand PCP Data Sets Containing Multiple Properties A pure component property data set can contain several properties like densities and heat capacities in the data table. Dortmund Data Bank Page 27 of 122 . table items. and references for public and private data banks.DDBSP.Dortmund Data Bank Software Package 2012 Source Specification: Property. state Figure 29: Multiple Properties PCP Data Set Expansion 4 Exploring the Data Bank – Statistics 4. The list will be shorter if not all data banks are available.1 DDB Statistics The DDB statistics main page (“Sets/Points/Ref's”) shows the number of data sets. data points. But because many references are used in more than one database the real number of references is lower and shown separately. Dortmund Data Bank Page 28 of 122 .Dortmund Data Bank Software Package 2012 Figure 30 Data Bank Statistics The sum of references is shown twice. binary and higher systems. The second and third pages are more detailed statistics. The values are not the sum of the single line because many systems are present in two or more data banks. The “Pure Component Properties” statistics shows the data sets and points for all the single properties.DDBSP. The value in brackets is the sum of the reference counts shown above for the single data banks. They display the number of different systems in the data banks separated in a summary. The row with the title “=All=” is shown on the top of all other data base specific lines and show the entire list of systems. additionally. Besides a diagram the data are also available as data table and. Sets aren't deleted but only marked as deleted by removing the reference information.2 Journals and Data Sets per Year Data Sets per Year This statistics show the distribution of data sets publication years. and data sets for single properties. The “Polymer Data” page shows detailed information about the properties stored for polymers and their mixture in the Dortmund Data Bank. references.DDBSP. These sets can still be shown through their data set numbers. It is possible to either select a single data bank or a statistics for all data banks together. The pure component properties grid has a context menu Figure 32 Statistics on Pure Component Properties which allows to save list of components. “Save List of Deleted Sets” is a special feature of the pure component data base. Dortmund Data Bank Page 29 of 122 .Dortmund Data Bank Software Package 2012 Figure 31 Statistics on Systems The compounds columns shows the number of components for which the DDB contains data. 4. a list for single year can be displayed. DDBSP- Dortmund Data Bank Software Package 2012 Figure 33: Additional Statistics Journals The journals statistics show the top journals a pie diagram and a data table with all journals. Additionally, a diagram for single journals can be displayed. The number of journals displayed in the diagram can be set by “Show top ?? journal”. Other than the top journals are show together as “Other Journals” in the diagram. Dortmund Data Bank Page 30 of 122 DDBSP- Dortmund Data Bank Software Package 2012 Figure 34: Journals References per Year This statistics shows a similar diagram than the “Data Sets per Year” diagram. The difference between these both diagrams give an insight how many publications have been evaluated and an estimation about the amount of data per published paper. Dortmund Data Bank Page 31 of 122 DDBSP- Dortmund Data Bank Software Package 2012 Figure 35: References per Year 5 A First Look at Predictions This part of the DDB software package contains lot of dialogs for the different data banks and is explained in other chapters in more details. In this step we'll focus on some common features. Predicting from the main window has been introduced for obtaining thermo physical data where no experimental data sets are available. This 'direct' prediction creates artificial – predicted – data sets which will be added to a query result just like experimental data. After pressing the 'Predict' button a dialog is displayed where a system of components has to be specified. Dortmund Data Bank Page 32 of 122 Dortmund Data Bank Page 33 of 122 . ) by the standard ComponentSelection dialog or. ACM (activity coefficients at infinite dilution of pure solutes in binary solvents) need three components with two solvents on the top and the solute below. AZD. HPV. LLE. ELE. and POW. Some databases are requiring special component orders. SLE. two solutes first and a single solvent. Sorting is possible by DDB number. ACM. The programs displays a short help text above the component list showing these requirements. A repeated click in the sort row reverses the sort order. GLE. T c.Dortmund Data Bank Software Package 2012 If components already have been specified in the query definition dialog they will be inserted here automatically. clears the entire shows the prediction dialog for the current data bank. ELE (vapor-liquid equilibria for electrolyte containing systems) needs one or two solvents at the top and one salt following. A special calculation for selectivities completes the list. if the DDB ). and Pc. HE. The single dialogs for the single data banks are described in chapters below. New components can be added ( component numbers are known. The component grid can be sorted either by clicking in the first (fixed) row of the grid or by manual drag and drop of the components. • • • • GLE (gas solubilities) predictions need one gas and one solvent with the gas on top position. Direct predictions are currently possible for the data banks VLE.DDBSP. typed in directly ( list. ACT. name. Selectivity needs three components. Dortmund Data Bank Software Package 2012 6 Using and Understanding the Query Result Window The menu contains typical function like loading from disk and saving to disk. Menu List of Databanks Overview 6.1 File Tool Bars Menu Systems/References Overview Dataset List Details 'Append Data' resp. 'Show' allows to display the single data sets in different ways. 'Save Grid' saves only “Data Set List” grid content.DDBSP. The single formats are described in the next steps (see chapter “Saving and Loading Data Files“). Dortmund Data Bank Page 34 of 122 . the 'Save Data' menu entries allows to load and save data in different formats – but all only in DDB specific formats. Dortmund Data Bank Page 35 of 122 . references. 'Show Components' display the component of the data sets in the compound list editor.Dortmund Data Bank Software Package The 'Show List' entries display the same content as the single data set display but all data sets in a row. This function does not check if every needed data types are available – it only checks for the model specific parameters but not. for example. 'Export in PPDX Format ' exports (saves) the data sets in the PPDX format – the format and this export feature is described in a separate document. and value ranges. 'Show References ' display the references of the data sets in the literature management program LEAR. The model has to be selected first. 'Check Available Parameters for Prediction Methods ' searches the parameter files of several models for the availability of parameters for all the systems of marked sets. data set count. This functions make most sense when an experimental and a predicted set is compared. 'Export in Aspen INP Format ' allows to store the data sets in the Aspen INP format – still the standard data exchange format in Aspen. the availability of critical data which are needed for PSRK. “All models” is only enabled if a single system is selected. 2012 'Show Difference' compares two data sets and shows all differences in a table. The 'Compact' displays are only showing some descriptive information – like components. 'Show PCP Data Overview (Selected Sets) ' produces a statistic for pure component property data sets.DDBSP. for example. 'Copy to Clipboard' copies the selected part of the data grid to the Windows clipboard. This function is only available for pure component properties and if a single property is displayed. Dortmund Data Bank Page 36 of 122 .2 Edit Menu The 'Edit' Menu contains typical functions like copying and editing.Dortmund Data Bank Software Package 2012 'Export Plot Interface File Format ' writes a file for the plot program (MixPlot) which when can be loaded in the plot program. 'Select' contains functions to select all data sets in the current result grid or to select data sets for the current system or current system plus sub system. 6.DDBSP. 'Export Datapoints' allows to write a table containing all data points 'Close All' closes not only the current query result window but all. This function only copies the data grid not any additional data. 'Export to Excel' allows to write pure component data directly to Microsoft Excel (via OLE). 'Show Query Windows' brings the main query definition window to front. 'Options' are explained in an extra step like the three 'Statistics' entries. 'Rename this Query Result ' allows to change the caption of the query result window. This is explained in another chapter. 2012 Figure 36: Modification Sub Menu Dortmund Data Bank Page 37 of 122 . Consistency Tests starts consistency tests.DDBSP.Dortmund Data Bank Software Package 'Modify ' allows to change data sets. Details are explained in another chapter. 'Save Grid' only stores the 'Data set List' grid content. the 'Load Data Files' menu entries allows loading data in different formats – but all only in DDB specific formats.qr” format but allows storing the entire query result in one file. not the data themselves. “Save Single Set”: This function stores a single data sets in the “.qr” format “Save All Sets – All Databanks ”: The format is also the “.DDBSP.qr”. 'Append Datafiles' resp. 'Save Data' allows storing the data sets in different formats – but all only in DDB specific formats. Page 38 of 122 • • Dortmund Data Bank . The formats are • “Save Marked Sets”: This format is the free formatted but extended by database names. It stores all data sets from all databases in the current query result (and allows to restore it). We now use it as standard exchange format. It's extension is “.Dortmund Data Bank Software Package 2012 7 Saving and Loading Data Files Data sets can be loaded from the query result window and from the query definition window. This format is defined for all data banks. This file can be loaded in different programs (Component Management. This file (also . This file (also .) • • • • There are two types of saved data file.TXT'. MSOS. This format only stores the database name and data set identifiers (data set numbers.STX) stores the DDB numbers of the components. Files containing the complete experimental data (binary. The extension of the files is '. This file only contains data sets from a single database.STX) only stores the data set numbers Data bank information and location ids are lost.DDBSP. This file can be loaded in the literature management program (LEAR). “Literature Numbers”. data bank location). free and F77 formatted. File containing only data descriptors (Data set identifiers. Please consider these files only for temporary storage. • • • • • • • VLS → VLE and HPV database SLS → SLE database GLS → GLE database HES → HE database ALS → ACT database AMS → ACM database • • • • • • CPS → CRI database ELS → ELE database VES → VE database LLS → LLE database AAS → AAE database GLX → EGLE database For the data banks ESLE. and CRI a binary format is not supported • “Free Formatted Data/Interface File ”. MTCN. This format contains a list of data sets in a FORTRAN binary format. etc. 1. “Dataset Identifiers”. “Raw Dataset Numbers”.STX) stores the literature numbers of the data sets. The files containing only descriptors are damageable by data bank changes because the descriptor might point to a replaced data sets. Dortmund Data Bank. “Component Numbers”. The files can contain only data sets from a single database and have database specific extensions. literature numbers. component numbers). raw data set numbers. Query Result data sets). POW. This format contains a list of data sets in text format. This format (extension . 2. MSFT.Dortmund Data Bank Software Package • 2012 “Binary Data/Interface File”. Dortmund Data Bank Page 39 of 122 . see “Literature Management” manual for more details) • • The data set grid allows to sort the data sets by clicking in the first – fixed – row. “Comment”: Further database-dependent details for the data set. A single-click opens the single-dataset display window (see next steps).DDBSP.”: A set number is a combination of data set number. Journal. The literature numbers are hyper links and allow displaying a special literature detail dialog that has functions to • • • • • • • • search for all data sets for the current reference. database location.Dortmund Data Bank Software Package 2012 8 Exploring the Data Set List Grid The grid contains the list of data sets found in a specific database.No. and an additional number if both previous numbers are the same – for duplicate entries. an 'A' an adsorbent.”: Number of points in the dataset. “Pmin [kPa]” and “Pmax [kPa]”: Pressure range of the data set. “Reference”: Author. The location is '0' for the public (DDBST) database and '1' for the private (customer) data bank. and some other details of the reference. The prefix 'C' determines normal components.”: Reference number. The grid contains the following columns: • “Set No. Other numbers are used for predicted data – the numbers are model specific in that case. This is a number specific for the current database. The 'Details' window below the grid displays the component names when the mouse cursor hovers above a component number. “Pts. “#DDB”: DDB component numbers. The number in brackets is the main literature number – database independent. For the PolymerDDB the temperature and pressure columns are used to display mean molecular weights and the polydispersity index (PDI). The 'Links Details' window below the grid displays the dataset id details when the mouse cursor hovers above a link. “Ref. “Tmin [K]” and “Tmax [K]”: Temperature range of the data set. a 'P' a polymer. display a dialog in LEAR with all available details for the current reference (“Further Details”). an 'S' salts and electrolytes. The result will be displayed in a new query result window. The set numbers are hyper links. display linked files (“Linked Info” button. Dortmund Data Bank Page 40 of 122 . “Show Dataset” display the set in the single data set display. Dortmund Data Bank Page 41 of 122 . Both function are described in another step. y. Subsystems ” can be used for data sets of ternary systems and will plot all the data sets of the ternary and all three binary subsystems together. It is sorted alphabetically after the first author and not by the numbers. and from tool bars.Dortmund Data Bank Software Package 2012 A repeated click reverses the sort order.) “Plot” plots the marked data sets. The “Query Result Grid” sub menu allows the • selection of all data sets in the grid. “Show List” display a list of sets in the single dataset or in a compact format. This menu repeats several function from the main menu. CAS registry number etc. “Show Reference Details” shows the complete reference information. The reference column has a special sort order. “Plot Current System Incl. The data set grid has a large context menu. and z axes can be arbitrarily selected. “Component Details” allows to display the component's basic data (like names. “Quick Plot” open a plot dialog where the properties on the x.DDBSP. formula. “Fit“ calls the fit routines. “ Predict” the prediction routines. Some features are unique. “Plot Current System” marks automatically all data sets build of the same components and plots them together. Details can be found in another step. DDBSP. “Retrieve Datasets for System” performs a new search on the current system. The “Save Data”. This allows to collect all data sets for a specific article. These switches are also available in the 'options' dialog. copying the grid content to the Windows clipboard. selection of all data sets build of the same components including subsystems adjusting the columns widths to the content's width.Dortmund Data Bank Software Package • • • • • • • • 2012 selection of all data sets build of the same components. selecting which columns are visible. “Remove Selected Sets From Query Result ” deletes the data sets from the search result but leaves the databases unchanged. “Create New Query Result From Selected Sets ” builds a new query result windows only from the marked sets. “Export”. Figure 37 Remove Data sets Dialog “Delete Selected Sets in Database ” opens a dialog inside EditMixtureData (Editor) with the marked sets and allows to remove these data sets from the database (Figure 37). saving the grid content to a CSV (comma separated values) file. “Retrieve Datasets for Reference ” performs a new search for the current reference. In this single case EditMixtureData is also used for pure component property data sets. “Consistency Tests” starts the two consistency tests for VLE data. Dortmund Data Bank Page 42 of 122 . exporting and modifying data sets. and “Modify ” entries are clones of the main menu function for saving. saving the grid to a HTML formatted file switching between different display modes for names and DDB numbers. Display data sets for a single system.Dortmund Data Bank Software Package 2012 9 Displaying Sub Lists Figure 38 Sub List Overview The complete list of data sets can be reduced by certain criteria. ternary. The check boxes can be used to select single or multiple references (for example). Sources are private or public DDB ACM Figure 40 References Figure 42 Components Figure 41 Systems The query result window displays separate statistics on the entire list currently loaded and the currently active sub list in its overview grid.DDBSP. • • • • • • • Display data set of single references. Display data sets for single solvents or solute (ACT and ACM data banks) or data sets predicted by different models. only if multiple data sets with the same data set number and source are available the counter will be 1 or higher. Display data sets of single components. The counter is normally zero. Display data sets from single sources. or higher systems. quinary. Dortmund Data Bank Page 43 of 122 . A left-mouse-button-click in column two checks single lines. Display only binary. quaternary. Display data sets with special counters. Figure 39 Overview for ACT. Page 44 of 122 Dortmund Data Bank . “Save”: Saves the window content as normal text.Dortmund Data Bank Software Package 2012 10 Single Dataset Display Figure 43: Single Data Set The tool bar functions are • • • • • • • • • • • • “Close”: Closes the display window (the window can be closed also by pressing the Esc key). the text editors entries allow to edit the data sets in a normal editor – displaying the rather cryptic free formatted format. “Copy”: Copies the window content to the Windows clipboard. “Print”: Prints the window content (shows the standard printer dialog).DDBSP. calls the standard mail program with an empty new mail window with the temporary file appended. “Export”: Creates a data point table “Reference”: Display reference details “Edit”: Allows to modify the current dataset (but will not alter the database). “Plot”: Plot the current dataset (details in another chapter). “Fit”: Fits the current dataset (details in another chapter). “Mail”: Saves the current window content to a temporary file. “Predict”: Predicts the current dataset (details in another chapter). • “Edit in EditMixtureData” uses the standard editor. “Options”: Calls the options dialog (details in another chapter). 316000 Dortmund Data Bank Page 45 of 122 . 1956 code no.75 x1 [mol/mol] ---------0.410000 0.000000 0. and “Evaluate Azeotropy” allows testing a VLE or HPV data set for an azeotrope. -------4 11 formula -------------------C3H6O C2H6O [kPa] y1 [mol/mol] ---------0..Chem. Paxton R.DDBSP. and the “Datasets” drop down-menu contains the entire list of data sets in the query results.55 347.345000 0.534000 molw't -------58.: [308] Amer H. p142-146.H.033000 0.Dortmund Data Bank Software Package 2012 Figure 44 Quality and Source Settings • • “Specify Quality” allows to specify the quality and the source of the data. The data set display is slightly different for the different data banks.25 338.149000 0.216000 0.R.078000 0. van Winkle M.15 343.325 T [K] ---------351. A typical output for VLE is data set number: 579 (Public DDB) VLEDDB x y T P = constant DECHEMA Chemistry Data Series Volume I/2a page 321 number of components: 2 number of points: 11 quality check: 1 (Default check passed) data source: 0 (Experimental Data) reference number: 4 ref. The “Font size” control allows to change the size of the font.080 46..95 342.195000 0.Eng.111000 0.45 349. 48(1)..000000 0. Ind.069 name ---------------------------------------Acetone Ethanol Constant value/s: P 101.. Dortmund Data Bank Page 46 of 122 .414000 0. quality and data source.45 329.697000 0.000000 2012 The data set can be be divided in four major parts.DDBSP.000000 0.852000 1.691000 0.896000 1. Data table The four parts are always present for every database although the type of data will differ.Dortmund Data Bank Software Package 336.45 332. 2. Reference information 3.614000 0.55 334.15 330. 1.25 0.796000 0. Header information showing data point and component count. Component details 4.532000 0. 206787 0.0000 76.064553 0.5000 75.8000 80.173937 0.8000 78.6000 77.020166 0.041640 0.Dortmund Data Bank Software Package 2012 11 Data Set Display Options 11.7074 86. Figure 45: Data Set Display Options These options are 1.0000 3.1000 85. cp cpIdeal [J/mol*K] [J/mol*K] ---------.5000 88.4238 93.000000 2.3255 15.1000 92.7000 79.DDBSP.0000 x1 [mol/mol] ---------0.9300 83.115317 0.3000 82.4965 99.2926 9.4000 111.477107 1.089055 0.6287 0.6143 16.3745 95.143535 0. If pure component heat capacities are available it is possible to display the excess heat capacities as well.8000 81.4713 111.0632 12.9166 14.000000 0.1 Display Additional Information The DDB retrieval program allow to add some calculated values to the data tables with experimental data sets.3764 104.2000 75.7236 15. Always try to convert ESLE data sets for plots The ESLE data bank contains data in the originally published unit. For being able to combine data sets with Dortmund Data Bank Page 47 of 122 .4040 16.---------75.5368 90.4000 cpE [J/mol*K] ---------0.5834 107.281115 0.6857 102.3960 97. Display excess cP data sets.2000 79.3035 16.3762 14.5700 6.369708 0. 1000 X gas *10^4 Henry Recalculated Table ======================== T Henry Calculated Uncertain [K] [bar] [-] [-] ------------------------------------298. “Ostwald Conversion: Use given or calculated gas partial pressure” This option switches the conversion mode for data sets containing Ostwald coefficients.Dortmund Data Bank Software Package 2012 different units. “Display converted GLE to T-Henry data.019410 3.4000 194. many ESLE data sets can be converted to a standard form.” 2.698 0.15 56.15 49.300 427. 2. 1. 5.500 579. 4.3000 143.91328 Yes No TPxy Recalculated Table ======================= T P xgas [K] [kPa] [mol/mol] ---------------------------298.15 48. These options allow to convert these multiple formats into two standard forms. vE-Data Bank Options 1. “Display converted GLE to TPxy data.15 77.15 47. all data sets are shown in the original units and in different windows. If this option is set only partial pressures will be used.800 755.995 0. VLE/HPV Data Bank Options Dortmund Data Bank Page 48 of 122 .005089 298.300 0.07572 Yes No 298.” Ptot [mm Hg] -----------248.15 100. If this option is not set. 3.DDBSP.010030 298.50892 Yes No 298.15 33. If only a total pressure is given the conversion tries to calculate the partial pressure and fails if this is not possible.014340 298.70088 Yes No 298.104 0. If this option is not set the conversion will take the given pressures disregarding the difference between total or partial pressure.300 [-] --------------------50. “Display vE from densities” If a density dataset contains pure component densities the programs calculates the excess density/volume. “Display converted density from excess volume data sets” Densities will be calculated from excess volume data sets.8900 100.15 49. GLE Data Bank Options The GLE database contains data sets in many different forms and units. Pure component densities are needed. 000 598.-----------4910. T x1 y1 Rel. LLE Dabank Options Figure 46 Structure append to Single Set Display P DEN DEM [kPa] [kg/m3] [mol/l] -----------.---------.000 8.” 2012 y1 x1 Rel.8633 3.85 0.068 19620. This options allows to display the mole fraction of all components.Dortmund Data Bank Software Package 1.Vol. “Display Activity Coefficients” Additional columns with activity coefficients are displayed. K-factor1 K-factor2 [K] [mol/mol] [mol/mol] [-] [-] [-] ------------------. This is only possible for complete data sets containing pressure.048000 7.247 Dortmund Data Bank Page 49 of 122 . VLE/HPV/SLE Databank Options 1.9126 346.6190 0.000 588.DDBSP.---------349.---------.200 7. 8. “Display K factors” K= y x K factors displayed for every component if vapor and liquid composition are given.6609 7.9528 7.018900 0.Vol.000 611.75 0. temperature. Display Complete Mole Fractions The data banks normally only contains mole fractions for n-1 components.012500 0.098800 8.0952 0.153000 9. PCP Databank Options 1.9580 348. For some systems with associating carboxylic acids chemical theory is applied. For a binary systems only a single mole fraction is stored and displayed. 9. Display converted viscosity deviations from viscosities The deviations (sometimes called excess viscosities) can be calculated if pure component viscosities are available. 10. VIS Databank Options 1. vapor and liquid compositions.---------.25 0. PCP/POW Databank Options 1. 2.300 8. Display Molar Densities This option allows to display the molar density together with the specific density (which is the standard in the pure component properties data bank).3769 8.936 9810. 6. = y2 x2 As the equation shows relative volatilities can only be calculated for binary systems.9040 0.006300 0. The program uses the simplified equation x i i Pis= y i P . “Display relative volatility in VLE/HPV data sets. 7.-----------. Display Structure in Single Set Display This option allows to append the molecular structure of the component to the single set display. Dortmund Data Bank Software Package 1. Display K Factors 2012 K= xr xl The K factors show the distribution of single components in the two liquid phases. 2. Values can only be calculated for tie lines.DDBSP. Sort Point by T This option improves the readability of some sets. Dortmund Data Bank Page 50 of 122 . Both other options will display the components in their own lines. The “DDB numbers only” option delivers the most compact display and all component numbers are shown in a single row. “274 (const.Dortmund Data Bank Software Package 2012 11. Display of Components Three options are available. Figure 47: Query Result Display Options 1.2 Query Result Options The query result display can be changed by two different options. 3. 2. 5. Statistics – Triangle for Binary System This switches between the output of full component names and the usage of short names which are of the type “C” + DDB number like “C234”. Display of hyper links for components The grid is able to display hyper links for the components which makes it easier to call the component details dialog. “Ask always for confirmation before closing a query result window” Setting this option will let a confirmation dialog pop up every time a query result windows is closed. 4.DDBSP. Display of constant temperatures and pressures Normally constant temperatures and pressures are displayed as e. This option allows to show constant values like range values.)” in a single grid cell and ranges are display as “274 313”. Dortmund Data Bank Page 51 of 122 . g. 6. Sorting Components The components can either be sorted by ascending DDB numbers or displayed as they are stored in the data sets. Dortmund Data Bank Software Package 2012 Figure 50: DDB Number Only Figure 48: Names Only Figure 49: Numbers and Names Dortmund Data Bank Page 52 of 122 .DDBSP. A typical output for VLE is VLEDDB .00 760.Prikl. = Kogyo Kagakkai. p263-267. 1934 3 [477] Nagai J. Can.J.Phys. p711-717. List of references where data of this system or component has been entered 3. J. p353-366..Eng.F. and value ranges. Dortmund Data Bank Page 53 of 122 ..L.00 30....00 40. p86-95. Poggendorff's Ann.30 5414. 1946 2 [476] Kireev V.00 20.A. List of data sets with some descriptive entries.. 24. 1. Khachadurova E.Dortmund Data Bank Software Package 2012 12 Compact Data Display The compact displays can be used to get a compact overview on a list of data sets.Chem..J. 79(11). The compact data set display is. Erlykina M..Vapor-Liquid Equilibrium Data (1) 11 (2) 12 C2H6O C4H10O Ethanol Diethyl ether References: 1 [475] Gordon A. of course. 38(3)..A. 1982 6 [4581] Wuellner A. Englund S.00 0. Hornibrook E.. System or component 2. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 type xyT(P) xyT(P) xyT(P) xyT(P) xyP(T) xyT(P) xyP(T) xyP(T) xyP(T) xyP(T) xyP(T) xyP(T) xyT(P) xyPT(-) xyPT(-) xyPT(-) values 10 10 10 8 19 27 19 19 19 19 19 19 20 8 10 10 t[degC] P[mmHg] 2156. 1866 no.M. 1935 4 [866] Moeller W.. 1951 5 [3229] Borisova I.A.Chem.E. Code SPSTL 308 KHP-D 82.Chem.DDBSP. Ind. Othmer D. Gorbunov A.. Tsui T.90 7224.Soc.. Deposited Doc. 7(4).I.. (Leningrad). Mikhailov V.P. Sokolov N.00 10. p1-13.M..Jap. references.Ind. Zakharov D.W..40 760. p495-496.K.Res.00 ref 4 4 4 4 1 2 3 3 3 3 3 3 5 6 6 6 data set 175 176 177 178 636 637 638 639 640 641 642 643 11357 20637 20638 20639 VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB VLEDDB 25..Khim..00 50.00 The compact output is composed of three main parts. The displays are only showing some descriptive information – like components.30 3862.. quite different for the different data banks but these three parts can be always found.. 43(3). dataset count..R. Zh. Ishii N. The “Disable Conversion” check box allows to show the DDB data sets in original database specific units.DDBSP. excess volumes. heat capacity. This options doesn't add columns – it shows a second table. Mixture Data Banks – Properties Only for the properties temperature. density. and viscosity it is possible to change the display and plot unit.Dortmund Data Bank Software Package 2012 13 Units Mixture Data Banks – Compositions Compositions can be displayed in mol/mol (mole fraction) or in g/g (mass fraction). volume. pressure. LLE data sets are always displayed in percent (mass or molar). Dortmund Data Bank Page 54 of 122 . It it also possible to display both. enthalpy (heats of mixing). Figure 52 Unit DropDown Menu Figure 51 Pure Component Properties: Units The button “ “ resets all setting to DDB standard settings.DDBSP. The “Precision” column allows to specify the number of digits behind the decimal separator. Dortmund Data Bank Page 55 of 122 .Dortmund Data Bank Software Package 2012 Pure Component Properties Every property in the pure component properties database has a list of units. .E. For vapor-liquid equilibria data sets two consistency tests are available. Vapor-Liquid Equilibria Using UNIFAC. 1 2 van Ness H. the data set is considered to be consistent. If the mean deviation between experimental and calculated y values is smaller than 0.2 The method applied in this program uses a flexible expression for the excess Gibbs energy for fitting experimental x. T-data. 238 (1973) Fredenslund A.. 14. P... Rasmussen P.01. Byer S.1 Point-to-Point Test The consistency test 1 offered is the so-called point-to-point test of van Ness et al. T) in a data set is calculated and compared with the experimental value.DDBSP. 19. Elsevier..Dortmund Data Bank Software Package 2012 14 Consistency Tests Figure 53: Consistency Test Menu Consistency tests are checking VLE data sets for thermodynamic correctness.C. P. Amsterdam 1977 Dortmund Data Bank Page 56 of 122 . With the aid of the fitted parameters the vapor composition y for each experimental point (x. 1 in the version of Fredenslund et al. A Group Contribution Method. Gmehling J. AIChE J. Gibbs R..M. J. this is done by an empirical parameter.. the data are considered to be consistent. then the deviation D is given by: D = | ( A .Dortmund Data Bank Software Package 2012 Figure 54: Point-to-Point Consistency Test 14.F. 345 (1948) Herington E. In this program. Eng.T. Nature 160. The resulting area deviation is evaluated in various ways: Isothermal data If A and B denote the areas above and below the abscissa.F. 610 (1947) Herington E.G. 40..B ) / ( A + B ) * 100 | [%] If D is smaller than 10%. In this test for each experimental point the logarithm of the ratio of the activity coefficients is calculated. which was introduced by Herington. Kister A. Chem. 37. Petrol.2 Area Test The consistency test 2 is the so-called integral or area test using the method of Redlich-Kister 3 and Herington45. Ind. Isobaric data For this type of data the influence of the excess enthalpy on the Gibbs-Duhem equation must be taken into account.. Inst. 3 4 5 Redlich O. These values are then fitted by a third degree polynomial and the areas above and below the abscissa are determined by integration of the polynomial.DDBSP. 457 (1951) Dortmund Data Bank Page 57 of 122 .G.. “*” shows that the consistency tests hasn't been performed.Dortmund Data Bank Software Package 2012 For nearly ideal systems this test is not applied.3 Automatic Tests “Automatic Tests” starts the consistency tests for all marked sets in the background and display their results in the “Comment” column of the data set grid. Dortmund Data Bank Page 58 of 122 . Figure 55: Area Test 14. as areas above and below the abscissa become very small and their relative deviation can become very large due to small experimental errors. “?” denotes consistency test failure.DDBSP. “-” denotes an inconsistent data sets “+” denotes an consistent set. It is possible to edit data sets via an OLE call to the standard editors “Edit Pure Data” resp. Almost 99 % of the data sets carry the comment “Default check passed” which means after the default check during the data input no further problem has been detected. “Edit Mixture Data”. These programs work in a special mode allowing temporary changes. The type of comment is rather widespread since further tests are mentioned.2 Specifying Quality and Data Source The quality settings are used to comment on special weaknesses. Modifications of data sets from the main retrieval program are not changing database content.Dortmund Data Bank Software Package 2012 15 Modifying and Editing Datasets Figure 56 Menu for Editing Functions 15.1 Editing Experimental Data A detailed description of the pure component properties and the mixture properties editors can be found in other papers. problems with the references and so on. Dortmund Data Bank Page 59 of 122 . The external editor has to be configured in the DDB Configuration program.DDBSP. It only allows to edit the currently loaded data set. 15. For people knowing the free formatted file format is is also possible to use an internal or external text editor. changes. The changes are lost if a query result window is closed because all data sets are removed from memory. Five diagrams are displayed: Dortmund Data Bank Page 60 of 122 . and Wilson parameters are directly fitted.01 steps to determine the x=y position. in xd=0.Dortmund Data Bank Software Package These should not be changed by customers. They are additional information provided by DDBST on problematic data sets. The program uses the predicted curves which contain 101 points from x 1=0.DDBSP. van Laar. Margules.3 Evaluate Azeotropy For binary VLE and HPV data sets it is possible to determine the azeotropic point – if available. 2012 15. In case of the g E models UNIQUAC. Figure 58 Evaluation of Azeotropy The VLE data sets is displayed together with predicted data from activity coefficient models. 99 % of the data sets in the DDB are original experimental data published in tables. to x1=1. NRTL. Customers can use the comments but normally they don't fit well on a new problem. The “Source” settings comment on the original data source. Figure 57: Quality/Source Settings Other comments are given if these data are smoothed or have been evaluated from diagrams. Dortmund Data Bank Software Package 2012 Azeotropic Point Azeotropic Point Azeotropic Point Azeotropic Point Azeotropic Point The found azeotropic point is displayed as an uncolored hollow symbol. Dortmund Data Bank Page 61 of 122 .DDBSP. 15.2) Type [K] [kPa] ---------------------------------------------------------------303.4 Change LEAR Number This function allows to change the reference to the reference for all marked sets. Dortmund Data Bank Page 62 of 122 .DDBSP. The “Rebuild index file” option allows to update the data bank index.15 26.qr” format).81 0.2719 homPmax by UNIQUAC If a azeotropic point has been found it is possible to save this point in the Dortmund Data Bank (via EditMixtureData) or in a data file (“. Azeotropic Point Prediction 9: 11: Ethyl iodide Ethanol C2H5I C2H6O 75-03-6 64-17-5 Temperature Pressure y (Comp.1) y (Comp. Otherwise the index has to be updated separately later in the IndexManager program.7281 0.Dortmund Data Bank Software Package 2012 The additional text output gives the exact numerical value. The dialog list all marked data sets together with the references which will be exchanged. Dortmund Data Bank Software Package 2012 Figure 59 Changing Literature Number 15.DDBSP.5 Edit Comment This command allows to specify comments for single sets. Figure 60 Comment Dialog Dortmund Data Bank Page 63 of 122 . in diagrams. Figure 61: Change Component Order 15. 15.6 Append Comment This command allows to enter a single comment for all selected data sets.Dortmund Data Bank Software Package 2012 15. These comment are displayed in the single-set display and. 15. or exported together. Dortmund Data Bank Page 64 of 122 . This does not change any data banks. The only difference is that pressure and temperature are in different units. It only copies data sets inside the query result list.9 Convert GLE Data Sets to HPV Data Sets Many gas-solubility data sets are containing TPxy data or can be converted to this form.8 Add/Modify Extended References This is a function mainly intended for internal use at DDBST.DDBSP. sometimes. The sense of this function to be able to use GLE data sets for plotting and fitting as vapor-liquid equilibrium data. printed. neither GLE nor HPV..7 Change Component Order Changing the component order is useful if data sets for the same systems are stored (published) in different orders making it difficult to compare the tables. The same is true for comparing diagrams with different component sequences.g. This conversion is useful or necessary if VLE and HPV data sets need to be plotted. It allows to specify multiple references to a single data set. This function allows to add convertible GLE data sets to the HPV data bank page. 15.10 Convert HPV Data Sets to VLE Data Sets HPV and VLE are both containing vapor-liquid equilibrium data sets. Existing comments are not overwritten – the new comment is appended. This is normal only useful for sets published in different publication like. e. scientific papers and GPA reports. This function allows to alter temperature and pressure and use HPV data sets as VLE data sets. The parameters can be saved in the parameter databank (ParameterDDB) or directly used to calculate activity coefficients and to show the result in a diagram.12 Split VIS Datasets (Isoplethic Ranges.Dortmund Data Bank Software Package 2012 15. Since most DDBSP program need at least a constant pressure or a constant temperature this function allows to convert these data sets to single point data sets. The selected coefficients should be measured at similar temperatures. 15. Figure 62: gE Model Parameters from Activity Coefficients at Infinite Dilution The dialog shows all available limiting activity coefficients.DDBSP. Marked Sets) The mixture viscosities data bank contain several very larg data sets with multiple isothermal or isobaric regions or regions with constant compositions. 15. This function allows to split these sets where one of these properties is constant. If one data point for component 1 solved in component 2 and one data point for component 2 in component 1 is selected the parameters Λ12/ Λ21 for Wilson and τ12/ τ21 for UNIQUAC are calculated immediately.11 Convert VLE/HPV TPxy to Pxy(T) Datasets and Txy(P) Datasets VLE/HPV “TPxy” data sets are data sets without any constant value. Dortmund Data Bank Page 65 of 122 .13 Create gE Model Interaction Parameters This function allows the calculation of Wilson and UNIQUAC parameters directly from activity coefficients at infinite dilution. This makes the data sets accessible and usable mainly for the DDBSP fitting programs. This make it much more readable and also improves some diagrams. Figure 63: Apelblat Regression .Dortmund Data Bank Software Package 2012 15. Enthalpies and entropies of dissolution can be calculated from its parameters. Water and Acetone. The program shows a table and a diagram with the regression results.Table Output Dortmund Data Bank Page 66 of 122 . An example is the solubility of Norfloxacine in some alcohols. Δ H Sol = R T C − Δ S Sol = R C − B T ( ) ( ) B T The Apelblat equation can only be used for small solubilities.DDBSP.14 Apelblat Correlation The modified Apelblat equation B ln x = A+ + C ln T T is used to correlate solubilities expressed as change of mole fractions x with temperature. Dortmund Data Bank Software Package 2012 Figure 64: Apelblat Regression .DDBSP.Plot Output Dortmund Data Bank Page 67 of 122 . DDBSP. Overview over available systems Dortmund Data Bank Page 68 of 122 . the same information as the statistics for the complete list of data banks.Dortmund Data Bank Software Package 2012 16 Query Result Statistics 16. 1.. Number of sets/points/references for every database Figure 65 Data Bank Statistics 2.1 Summary The “Statistics – Summary” for a query result grid shows approx. Figure 67 Pure Component Properties Statistics 4.DDBSP. Number of sets/points/references for every property in the pure component properties database.Dortmund Data Bank Software Package 2012 Figure 66 Systems Statistics 3. Details of the PolymerDDB properties 16. Dortmund Data Bank Page 69 of 122 .2 Systems List The “Statistics – Systems List” is a list of all systems found in the data sets including the number of data sets and points and the temperature range. Dortmund Data Bank Page 70 of 122 .Dortmund Data Bank Software Package 2012 Figure 68: Systems List 16.DDBSP.3 Triangle for Binary Systems This kind of display has been added to allow a quick view on how many binary systems are available for a given list of components. Dortmund Data Bank Software Package The names in the binary triangle can short (in the form “C” plus DDB number. 2012 Figure 69: Triangle Diagram for Binary Systems Dortmund Data Bank Page 71 of 122 . “C77” as an example) or the full component names can be used.DDBSP. Dortmund Data Bank Software Package 2012 17 Predict Prediction routines are available for many data banks and data types. and with the thermodynamics engine of the Aspen simulator. some group contribution models. If started from the query result window ( ) component are some data ranges are already set. The ACM prediction allows to select between some gE model. Figure 70 Prediction of Activity Coefficients at Infinite Dilution . Dortmund Data Bank Page 72 of 122 .2 ACT Prediction of activity coefficients at infinite dilution of a single solute in one solvent.Binary Solvents 17. 17.1 ACM Prediction of activity coefficients at infinite dilution of a single solute in a mixture of two solvents. Almost every prediction creates artificial data sets that are returned to the retrieval programs and displayed in a new data set grid together with the used data set.DDBSP. The buttons allow to produce a table and a plot output and to return the estimated data sets to the retrieval program. The data sets can be calculated either at a constant composition over a specified temperature range or at a constant temperature over a composition range. the COSMO-SAC model. If the resulting data are shown in a query result and plotted together the different gradients give information about the selectivity of the solvent for the separation of the binary mixture of the both solutes. Two calculation types are possible: 1. Benzene in Acetamide Cyclohexane in Acetamide Figure 72: Selectivity Diagram Dortmund Data Bank Page 73 of 122 . Calculation of activity coefficients over a temperature range with given start and end temperature and a step width 2. This dialog is used to calculate activity coefficients at infinite dilution of two solutes in a single solvent.DDBSP. Re-calculating the temperatures in the given experimental data sets.Dortmund Data Bank Software Package The activity coefficients models are the same as for the ACM database plus the two group-contribution equation of state models PSRK and VTPR and the two MOSCED models. 2012 Figure 71 Prediction of Activity Coefficient at Infinite Dilution Selectivity Calculation This dialog contains an additional part “Selectivity Calculation” if two solutes in a single solvent has been specified. Dortmund Data Bank Software Package 2012 Figure 73: Selectivity Prediction Dialog Dortmund Data Bank Page 74 of 122 .DDBSP. The selection of the vapor pressure equation allows two main choices: 1.Dortmund Data Bank Software Package 2012 17. The DIPPR 101 parameters can be obtained from two different sources. The other source is DIPPR but these parameters are not up-to-date anymore.DDBSP. Figure 74 Prediction of Azeotropic Data Dortmund Data Bank Page 75 of 122 . The DIPPR 101 equation is able to reproduce the entire curve but there are parameter sets for much less components available. Either a temperature or a pressure range can be specified. The “Antoine-Low” equation has by far the most parameters available but it not able to reproduce the entire vapor pressure curve from the triple to the critical point 2. The ParameterDDB contains parameters made by DDBST. The azeotropic prediction uses VLE calculations to determine the points where the vapor and liquid composition are equal (x=y).3 AZD Prediction of azeotropic points for binary mixtures. LiQUAC. The available ELE models are Sander. These models can also handle binary solvents. Electrolyte-NRTL. UNIFAC (Kikič). LiFAC (by Hans-Martin Polka). Figure 75 Prediction of Vapor-Liquid Equilibria of ElectrolyteContaining Systems Dortmund Data Bank Page 76 of 122 .Dortmund Data Bank Software Package 2012 17. Chen.DDBSP. Macedo. and modified LiQUAC and LiFAC (by Jörn Kiepe).4 ELE Prediction of vapor-liquid equilibria for electrolyte-containing systems. and Bromley can only handle pure solvents. The models Pitzer. and liquid compositions. Figure 76 Prediction of Gas Solubilities 17.Dortmund Data Bank Software Package 2012 17. Gas solubilities cannot be predicted by standard gE models because these models can't handle supercritical components.5 GLE Prediction of gas solubilities. Dortmund Data Bank Page 77 of 122 .DDBSP. or if they are convertible to such data it is possible to transfer the data to the vapor-liquid equilibrium prediction dialog (see page 78). If the gas solubility data sets contain pressure.6 HE Prediction of heats of mixing. The only possible models are based on equation of states. temperature. DDBSP.Dortmund Data Bank Software Package Heats of mixing deliver quantitative information about the temperature dependency of activity coefficients. Vapor-liquid equilibria can be calculated by gE models and by EOS based models. 2012 Figure 77 Prediction of Excess Enthalpies 17. please see page 91. chapter “Using Aspen Projects“.7 VLE/HPV Prediction of vapor-liquid equilibria. For more information about Aspen project. Dortmund Data Bank Page 78 of 122 . Therefore heats of mixing can be calculated from activity coefficient models. These parameters can be fitted by RecVal. These group contribution methods are original UNIFAC. and van Laar. These gE models have been the basis for group contribution models which are replacing the component specific parameters by group specific parameters.Dortmund Data Bank Software Package 2012 Figure 78 Prediction of Vapor-Liquid Equilibria Simple gE equation based models are Wilson. These equation need binary interaction parameters for all binary subsystems. modified Dortmund Data Bank Page 79 of 122 .DDBSP. Margules. NRTL. UNIQUAC. and ASOG. After the project was loaded the name of the project file is displayed in the text field next to the EOS checkbox. PSRK is under development for more than a decade now and has a much wider range of applicability. An error message will appear if any of the components in the VLE prediction dialog is missing in the project. The PSRK and the VTPR models are based both on equations of state and a group contribution method and allow to predict VLE data sets even if components are supercritical. A project file can contain interaction parameters for several binary component pairs. Dortmund Data Bank Page 80 of 122 .Dortmund Data Bank Software Package 2012 UNIFAC (Lyngby). Now the EOS can be used like any other model. If the mouse is over the EOS checkbox and a project is loaded some details about the project are displayed as hint. modified UNIFAC (Dortmund). Predict with EOS The prediction of VLE with EOS is based on EOS project files. The project files can be generated by the Generate EOS Mixing Rule Parameters program (GenPar). If the the option “Recalculate Data Points” is activated the text out will contain the deviations for temperature. First of all a suitable EOS project file has to be selected using the EOS open button. Therefore these models need pure component vapor pressure data for the VLE equation – these vapor pressure data are provided by Antoine equation parameters. The UNIFAC models are based on UNIQUAC. pressure and/or vapor composition (depending on the type of data set). This model needs component specific “profile” files. VTPR is a rather new prediction method is currently poorly parametrized if the VTPR specific group contribution table (called VTPR UNIFAC) is used. “Recalculate Data Points” allows the user to calculate the data points of given experimental data sets. and ASOG is based on Wilson. For the selection of the vapor pressure equation please refer to the description for the explanation above in the azeotropy prediction chapter.DDBSP. These activity coefficient models are calculating the difference to the ideal vapor pressure curve. COSMO-SAC is a method based on molecular structure and the charge distribution of the molecular surface. For the latter equation additionally a heat of fusion value and a melting temperature are needed. The solid volumes in liters per square meter are directly read from the Dortmund Data Bank (pure component properties). Antoine parameters in mmHg and °C can be entered directly in the edit control if parameters are not available from the Dortmund Data Bank.DDBSP. Dortmund Data Bank Page 81 of 122 . Figure 79: SCF Calculation Additionally needed data are sublimation equation parameters either for the Antoine equation or vapor pressure parameter for either the Mathias-Copeman (PSRK) or the Twu-Bluck-Cunningham-Coon equation (VTPR). If this data bank is not available or doesn't contain the necessary data it is possible to enter data directly.Dortmund Data Bank Software Package 2012 Calculation of the Solubility of Solids in Supercritical Fluids This type of calculation allows the prediction of the solubility of solids like anthracene in a supercritical solvent like carbon dioxide. 2651 0.99999923 8.0364 0.192 0.826 0.Dortmund Data Bank Software Package The Cosolvent combo box allows to specify a single additional solvent..767 0.DDBSP. and “POIN” the poynting factor.00 3.0457 0..00 2.19903E-05 -5.62773E-06 -6.77423E-06 -6.0272 0.54314E-06 -6. “VV” is the vapor volume. The calculation is automatically for a pressure range from 2 to 600 bar. The table contains the solubilities of the high-boiling component in the “Y(2)” column as mole fractions.7011 0.87313 1.99999801 4.99999893 6.47 0. P[bar] VV[l/mol] Y(2) log(y2) PHI(2) POYN(2) Y(1) ------------------------------------------------------------------------------2.93463 1.00 14..00 4.99999946 .1111 0.00 7.10748E-05 -5.76097 1.0180 0.2022 0. Dortmund Data Bank Page 82 of 122 .0090 0.554 0. The result of a SCF calculation are a data table and a diagram. “PHI” is the Figure 80: Solubility in a Supercritical Fluid fugacity.81531 1.9687 0. Beside the table a diagram showing the pressure-dependency of the (logarithmic) solubility is displayed..70990 1.99999937 10. 2012 The only necessary information is the mole fraction of this co-solvent. The other models (original UNIFAC.Dortmund Data Bank Software Package 2012 Deviation Plot The deviation diagrams focus on the difference between the experimental pressure (isothermal data sets) or temperature (isobaric data sets) 17.DDBSP. Figure 81 Prediction of Miscibility Dortmund Data Bank Page 83 of 122 . These parameters can be obtained by RecPar. and ASOG) are group contribution methods where the component specific parameters are replaced by group specific interaction parameters. Newer additions to the LLE prediction are the EOS group-contribution methods PSRK and VTPR and the support for using the thermodynamic engines of the Aspen and Pro/II simulators. Liquid-liquid equilibria are predicted with the gE models UNIQUAC and NRTL – where component-specific interaction parameters are needed. modified UNIFAC (Dortmund and Lyngby).8 LLE Prediction of miscibility gaps. DDBSP.Dortmund Data Bank Software Package 2012 17. The list of models comes from two main sources. The other source are parametrized equations where the parameters have been fitted in advance (“PCP Equation Fit” and ParameterDDB). Therefore it is possible to select an Aspen project file for vapor pressures. g.) before the model selection is possible. One source is the Artist package providing mainly estimation models based on group contributions methods.9 PCP Prediction of pure component properties. Vapor pressures can also be calculated with the Aspen thermodynamic engine using Aspen projects. Since the PCP database contains multiple properties the program has to determine the property and the state (VLE for vapor pressures e. Figure 82 Prediction of Pure Component Properties Dortmund Data Bank Page 84 of 122 . The PCP prediction works in quite different way. 10 POW Prediction of Octanol/Water partition coefficients.Dortmund Data Bank Software Package 2012 17.DDBSP. For Octanol/Water partition coefficient the UNIFAC model developed by Wienke and Gmehling (1994) is implemented and additional the “normal” activity coefficient models original and modified UNIFAC as well as COSMO-RS(Ol). Figure 83 Prediction of Octanol/Water Partition Coefficients Dortmund Data Bank Page 85 of 122 . DDBSP.Dortmund Data Bank Software Package 2012 17. Figure 85 Prediction of Solid-Liquid Equilibria Figure 84: Solubility in a Binary Solvent Dortmund Data Bank Page 86 of 122 . The prediction methods always assume that the system show eutectic behavior. SLE calculations can be performed via standard activity coefficient models but need heats of fusion for the pure components. Other supported models are the equation of state group contribution models PSRK and VTPR. A special prediction for the solubility of a highboiling and high-melting component in a binary mixture at constant pressure can be called by the button.11 SLE Prediction of solubilities. 12 VE Prediction of excess volumes and densities. “Redlich-Kister” and “Sum of Symmetrical Functions” are both equations where parameters can be fitted and stored inside the DDB system (see page 99. VE. 2012 Figure 86: Solubility of a high-melting component in a binary solvent mixture (Example: Anthracene in Octane/Toluene) 17.DDBSP. VIS ”). Figure 87: Prediction of Excess Volumes and Densities Dortmund Data Bank Page 87 of 122 . HE. The “Deviation plot” displays the difference between estimated and experimental excess volumes or densities. The VGTPR model is a variant of VTPR using modified UNIFAC (Dortmund) in its mixing rule.Dortmund Data Bank Software Package This calculation leads to a diagram where the solubility of the high-melting component is plotted against the solutefree composition of the binary solvent mixture. chapter “CPE. The excess volume can be calculated by the equation of state group contribution methods Predictive Soave-Redlich-Kwong (PSRK) and Volume-translated Peng-Robinson (VTPR). ) has been selected for the prediction parameters for the binary component pairs have to be entered The starting dialog displays the system or systems for which the parameters are needed. etc. UNIQUAC.DDBSP. The “Edit Parameters” buttons opens a dialog where the single binary parameters can be edited.Dortmund Data Bank Software Package 2012 17. Binary System(s) Temperature Dependency Paste/Copy Aspen Parameters Interaction Parameters Units The dialog supports different temperature dependencies for the parameters Dortmund Data Bank Page 88 of 122 .13 Entering gE Model Parameters If a gE model (NTRL. DDBSP. The “Stored Values” buttons allows to load parameters from the ParameterDDB if data are available.Dortmund Data Bank Software Package 2012 This list can be different for different phase equilibria.gpf” files can also be loaded (“Open Parameters File(s)”). [J/mol] or in [K].inp”) file.rvo” files generated from RecVal. the simultaneous fit program. Parameters can be entered either in [ cal/mol]. Dortmund Data Bank Page 89 of 122 . The button with the AspenTech icon allows to export the entered parameters to a Aspen INP (“.gpf”) or to the ParameterDDB. If Aspen compatible data are available in the Windows clipboard (copied from inside Aspen) it is also possible to insert these parameters. The “. Additionally it is possible to import data from “. This file can be loaded in the Aspen simulator. The dialog has a “Load?” column where the wanted parameter set has to be checked. Being back in the main dialog it is now possible to return the parameters to the calculation program: It is also possible to save entered parameters to a parameter file (“. The “Details” page shows the available and missing required data.14 Checking Availability of Model Parameters The glasses button opens a dialog with a short and a detailed display of available model specific parameters for the group contribution methods and for the COSMO models. Green lines indicate that all data are available. Figure 88: Checking Availability of Parameters of Group Contribution Methods The “Overview” page gives a quick overview if model specific parameters are available. red lines indicate missing parameters.DDBSP.Dortmund Data Bank Software Package 2012 17. UNIFAC Component Component 17: Aniline Subgroups: 9 (ACH 49: 3-Methylphenol Subgroups: 9 (ACH ) 4 (ACCH2 ) ) ) 36 (ACNH2 11 (ACCH3 8 (ACOH ) ) ) 17 (ACOH 17 (ACNH2 ) ) List of Main Groups Maingroups: 3 (ACH Interaction parameters 3 4: 1 parameter/s Dortmund Data Bank Page 90 of 122 . UNIFAC (Lyngby) Component Component 17: Aniline Subgroups: 10 (ACH 49: 3-Methylphenol Subgroups: none given ) 11 (AC ) 30 ((A)NH2 ) 17. If a component has not been identified it is either necessary to find the component in the DDB or add the component to the DDB component list.15 Using Aspen Projects In some prediction dialogs it is possible to select an Aspen simulator project.Dortmund Data Bank Software Package 3 3 4 4 8 8: 17: 8: 17: 17: 1 1 1 1 1 parameter/s parameter/s parameter/s parameter/s parameter/s 2012 System has all parameters available. The Dortmund Data Bank knows already many of the Aspen internal component codes and is able to identify several hundred of the components directly. If no Aspen simulator software is installed an error message is shown with the supported Aspen software versions: If Aspen is installed and an Aspen project is selected the prediction will use the Aspen internal thermodynamic calculation functions to calculate the respective property and create DDB standard diagrams and table outputs. “bkp” and “apt” files) can be loaded and the information about the components can be extracted.DDBSP. Aspen Projects (“inp”. Dortmund Data Bank Page 91 of 122 . mod. The first step after loading such a file is the identification of the components. If the component lists don't match an error message is displayed Dortmund Data Bank Page 92 of 122 .Dortmund Data Bank Software Package 2012 If multiple Aspen simulator versions are installed it is possible to select one of them through a drop-down menu. Figure 90: Add as New Component Figure 89: Change Component Number The components in the loaded Aspen file must match the currently selected component list.DDBSP. To identify the components in a database file start the Dortmund Data Bank program.DDBSP.prz) Calculation of V(L)LE using the thermodynamics defined in a PRO/II database file Step 1: Read Components from a PRO/II Database File In order to compare the experimental data stored in the DDB with a PRO/II model the components in a PRO/II database file must be identified and assigned to DDB components. The supported features are: • • Reading components from a PRO/II database file (*.Dortmund Data Bank Software Package 2012 Figure 91: Error Message for Non-matching Components and a prediction will fail. Dortmund Data Bank Page 93 of 122 . This allows on the one hand the comparison of the calculation results of the Aspen engine with experimental data from the Dortmund Data Bank and on the other hand the comparison of the Aspen models and parameter with DDB models and parameters.16 PRO/II Calculations Introduction This chapter describes briefly in a step-by-step tutorial how to use the PRO/II thermodynamics in the DDB software. 17. The connection between DDBSP and PRO/II is using a COM interface. DDBSP. This is done by the ChemAbsNum stored in the PRO/II database. After opening the file a component assignment dialog is displayed. The system tries to assign the components automatically.Dortmund Data Bank Software Package 2012 Figure 92: The Dortmund Data Bank Program Click on the Import PRO/II Components button to open a PRO/II database file. Dortmund Data Bank Page 94 of 122 . The result is grouped by data types. Figure 94: Query Component List Unwanted components can be removed from the list using the Remove button. If the component is not found in the DDB a new component can be defined using the Add as New Component button. Click on the button System (Exact Match) in the Search area to find data for the binary system. In order to search for data for the system Cyclohexane + 2-Propanol the components with the DDB number 50 and 95 have to be added to the query. To see the result for vapor-liquid-equilibrium data click on the VLE tab.Dortmund Data Bank Software Package 2012 Figure 93: Open PRO/II Database File Dialog If a component could not be identified or the identification is wrong the user can select a component from the DDB component list using the Change DDB Number button.DDBSP. After all assignments have been done the components can be added to the query using the Add Components to Query button. Dortmund Data Bank Page 95 of 122 . Step 2: Search for Experimental Data in the DDB After the components of interest have been defined within the Dortmund Data Bank program the DDB can be searched to find experimental data. Dortmund Data Bank Page 96 of 122 .Dortmund Data Bank Software Package 2012 Figure 95: Query Result for Binary System Step 3: Calculate VLE Using the PRO/II Thermodynamics The experimental data in a query result can be used as basis for a calculation. Figure 97: VLE Prediction Components The PRO/II database file which has been opened most recently within the DDB software is selected as default file to be used for a calculation with PRO/II. The VLE/HPV Prediction dialog will be displayed. Figure 96: Query Result with VLE Predict Button Select the data of interest and press the Predict selected datasets button. Then a dialog similar to Figure 93 on page 95 will be displayed. Figure 98 Use the Select PRO/II Project button next to the displayed file name to select a different file for the calculation. The components of the first selected dataset will be used as system for the prediction.DDBSP. In addition to the dialog in step 1 the thermo set can be selected. If several datasets have been selected it is possible to calculate all temperatures (for isothermal calculation) or all pressures (for isobaric calculation). Figure 100: Calculate All Pressures For a quick comparison between the experimental data and the model(s) the Predict and Plot button can be used. The button Predict (Result => Query Result) will send the predicted data to the Dortmund Data Bank program. Figure 101 The experimental data together with the calculated results will be displayed in a plot with several diagrams. Dortmund Data Bank Page 97 of 122 . All selected models will be used in a calculation. 2012 Figure 99: PRO/II File Additional Information To calculate with PRO/II only all models in the Prediction Method area have to be deselected.Dortmund Data Bank Software Package If the mouse is over the PRO/II Project checkbox some additional information is displayed. For a text output the Predict (Table Output) button can be used.DDBSP. just the PRO/II model must be active. y Diagram Figure 103: VLE x/y Diagram Dortmund Data Bank Page 98 of 122 .Dortmund Data Bank Software Package 2012 Figure 102: VLE T/x.DDBSP. 18. excess enthalpies.1 AAE Adsorbent-adsorptive equilibria data sets with isothermal and single adsorptive data sets can be fitted. VE. Redlich-Kister i− 1 vE =∑ Ai 2 x1−1 x1 x 2 i=1 n Figure 105 Fit of Excess Properties n=1. VIS The four data banks contain excess data or data that be converted to an excess property (excess heat capacities. The fit routine ( ) always uses the list of marked sets.6 Dortmund Data Bank Page 99 of 122 . if only single sets can be used.. “Redlich-Kister” and “Sum of Symmetrical Functions” with different number of parameters. Figure 104 Fit of Adsorbent-Adsorptive Equilibria 18.DDBSP.Dortmund Data Bank Software Package 2012 18 Fit Equation Parameters Fit programs are available for some data banks. All these excess values have a similar curvature and therefore the type of fit is the same. if the fit routine can handle multiple sets or the currently sets.2 CPE. viscosity deviations). excess volumes. HE. Two equations are implemented. Dortmund Data Bank Software Package 2012 Sum of Symmetrical Functions v E= ∑ i =1 m Ai x 1 x 2 x1 x 2 ai ai 2 m=1. Dortmund Data Bank Page 100 of 122 .3 A table with the numerical results are displayed in a second window.. Figure 106 Plot Result for Excess Properties' Fit If the check box “Prepare Storing Results in Parameter Database” is checked a dialog with the fitted parameters is shown which allows storing the values in either the public or private parameter data base.DDBSP. The button “Fit/Table/Plot Best Model” automatically fit the data with both equation and all possible parameter count and displays the result with the lowest deviation. Dortmund Data Bank Software Package 2012 The stored parameters can then be used to predict the property they describe.0386 0. and the data table with experimental data from the DDB and recalculated values by the selected equation.6210 5.0111 -0.0204 -0.0512 -0.9607 Par2 = 655.2319 Par4 = 645..6532 SSF cpE Calc'ed [J/mol K] 1.6648 -0.5482 Dortmund Data Bank Page 101 of 122 .5581 0.. A typical fit result table shows the components.7681 3.7285 0.2100 2.3580 .2858 6.DDBSP. the parameters.0865 5.6818 Par3 = 951.00 °C Sum of Symmetrical Functions ============================ Par1 = -907.7175 cpE [J/mol K] 1..8950 Experimental Data x1 Diff cpE [J/mol K] 0. 4. Excess Heat Capacity Data Set(s): 402 [0] ============================================================================== Components: (1) Ethanol C2H6O 64-17-5 -----------------------------------------------------------------------------(2) Water H2O 7732-18-5 -----------------------------------------------------------------------------Temperature=25.. 72976 T=253.88226 T=243.76266 H12calc= 18.8761 0.15 H12exp= 3.0642 -0.48239 H12calc= 2.1034 --------------------------------------------------T=203.Dortmund Data Bank Software Package 2.15 H12exp= 2.26633 H12calc= 7.38792 T=233.15 H12exp= 5.3 GLE Only binary gas-solubility data – which are also convertible to T/Henry data – can be fitted.31 d= 0.4180 [J/mol K] 0.45569 T=273.01975 H12calc= 2.14188 T=223.36885 T=283.15 H12exp= 30.DDBSP.0030 0.15 H12exp= 18.99952 Error: 2.9388 0.13190 T=263.67646 H12calc= 3.0385 1. Figure 107: Result of Henry Coefficients Fit a=-41. This VLE fit then allows the regression of gE model parameters.15207 Figure 108: Gas Solubilities: Fit of Henry Coefficients The obtained parameters ca be saved in the ParameterDDB If the GLE data set can be converted to TPxy data it is possible to transfer the set to the VLE/HPV fit.15 H12exp= 2.95 b= 4403.14710 H12calc= 29.15 H12exp= 7.96586 R: 0.92661 H12calc= 2. Dortmund Data Bank Page 102 of 122 .15 H12exp= 2.9605 2012 18.15 H12exp= 11.9220 RMSD: 0.10244 T=293.7842 0.06042 H12calc= 11.15 H12exp= 2.20925 H12calc= 2.03958 H12calc= 5.10452 T=213. In case of ternary data sets only temperature independent parameters can be fitted. Dortmund Data Bank Page 103 of 122 . If the option is checked it is possible to save the fitted parameters in the private ParameterDB. quadratic) are supported. linear.DDBSP. Figure 111 Storing Fitted LLE Parameters Only the first three temperature dependencies (constant.Dortmund Data Bank Software Package 2012 18. Figure 109 Fitting Binary LLE Datasets Figure 110 Fitting Ternary LLE Datasets Binary LLE data sets must contain at least two tie-lines. If binary sets are selected it is possible to select temperature-dependent equation for the interaction parameters. ternary data sets must have three.4 LLE Liquid-liquid equilibrium data can be fitted by NRTL and UNIQUAC. DDBSP. Dortmund Data Bank Page 104 of 122 .5 PCP For pure component data the external program “ PCPEquationFit” is started. This program is described in a separate manual.Dortmund Data Bank Software Package 2012 Figure 112: LLE Fit Result 18. 6 SLE Solid-liquid equilibrium data can be fitted by g E models.DDBSP..Dortmund Data Bank Software Package 2012 Figure 113 Fitting Pure Component Properties 18.. Figure 114 Fitting SLE Datasets If “Prepare Storing Results.” is checked the program allows to store the fitted parameters to the ParameterDDB. Only binary eutectic systems can be fitted. Dortmund Data Bank Page 105 of 122 . The EOS fit routines uses the following models and equations: 1. Wilson.Dortmund Data Bank Software Package 2012 Figure 115 Storing Parameters 18. van Laar. The supported equation of state are Soave-Redlich-Kwong (SRK) or Peng-Robinson (PR) Dortmund Data Bank Page 106 of 122 .DDBSP.7 VLE/HPV Vapor-liquid equilibrium data sets can be fitted either by g E models (Margules. Figure 116 Fitting VLE Datasets UNIQUAC) or by equation of states with mixing rules. NRTL. Its gE expression includes a volume parameter b(i). 1979. it has been published in the paper of Huron and Vidal. ω: acentric factor 3. “Fit DCDS” creates a data page for the DECHEMA Chemistry Data Series. The b mixing rule is the linear mixing rule 2012 5. The buttons values for the fit. α-function: original SRK or PR with α = f(ω).DDBSP. Fluid Phase Equilibria. Since the g E models only fit the difference between the real and the ideal vapor pressure curve (activity) a larger gap would result in wrong fits. allow to enter starting Figure 117 Manual Exchange of Start Values The option should be used if the VLE data sets seem to use a different pure component pressure than the normal Antoine constants are calculating. “Fit/Table” and “Fit/Plot” do what they are expected to do. UNIQUAC. The supported gE models for the mixing rule are NRTL. volume 3. Wilson. The gE mixing rule is the Vidal mixing rule 4.Dortmund Data Bank Software Package 2. Dortmund Data Bank Page 107 of 122 . The latter is displayed as “gE(Vidal)”. and a modified NRTL version. 255-271. NRTL. These data types are • • • • • • vapor-liquid equilibria (VLE and HPV) liquid-liquid equilibria (LLE) solid-liquid equilibria (SLE) activity coefficients at infinite dilution (ACT) heats of mixing (HE) azeotropic information (AZD) Before RecVal is started the data sets have to collected in the RecVal dialog. UNIQUAC.DDBSP. The “RecVal” program allows to fit g E model parameters (Wilson. The data sets can be copied to the RecVal collection either individually by drag and drop or by choosing the options Dortmund Data Bank Page 108 of 122 . van Laar) for several data banks simultaneously. Margules.Dortmund Data Bank Software Package 2012 Figure 118 DCDS Compatible Output 19 Simultaneous Fit – RecVal/3 The previous chapter listed fit routines for the different data types. • Figure 119: Data Set List for Simultaneous Regression RecVal then can be started by the button. Dortmund Data Bank Page 109 of 122 .DDBSP. The quickest possibility to start RecVal but with no possibility to influence the data set list is to “Start RecVal directly with all possible data sets”.Dortmund Data Bank Software Package • 2012 Add all possible data sets Every fittable data sets in the query result list from all usable data banks are copied in the RecVal collection and the RecVal collection window is opened. Add marked data sets The currently selected sets are copied to the RecVal collection and the RecVal collection window is opened. DDBSP. 2012 Dortmund Data Bank Page 110 of 122 .Dortmund Data Bank Software Package RecVal itself is described in a separate document. Dortmund Data Bank Software Package 2012 20 Simultaneous Fit – RecPar/1 RecPar/1 is currently an additional feature when RecVal is ordered and is intended to replace RecVal/3 in the near future. Dortmund Data Bank Page 111 of 122 . RecPar/1 also performs the fit of parameters to different properties simultaneously. The RecPar/1 menu entries are in the RecVal/3 menu. Invoking RecPar/1 is slightly different from invoking RecVal because it is an internal dialog within Dortmund Data Bank software – so no data have to be transferred. A full description is available in a separate PDF.DDBSP. Dortmund Data Bank Software Package 2012 21 Plot The plot functions are explained in a separate document. Dortmund Data Bank Page 112 of 122 .DDBSP. 1500 components.Ind. The PPDX format is purely text based and uses tags for identifying data types. The option “Write Basic Component Data” adds some data from the DDB's component definition file like critical data and more.2004 10:22:47 Copyright: DDBST GmbH (2000-2002) -----------------------------------------------IKC-PPDX 1.pdf PPDX data files always carry the extension “.de/dechema_media/ikcppdx17. II-IV. A typical output is ! PHYSICAL-PROPERTY-DATA-EXCHANGE ! ! ! ! ! DDBST-PPDX-INTERFACE.1 PPDX format The Physical Properties Data eXchange file format is a result of a joined committee of several people from mainly German chemical industry and is intended as a standard file format for the exchange of experimental data and parameters between programs from independent vendors.Dortmund Data Bank Software Package 2012 22 Data Export 22. Aspen aliases are available for approx.0.Ishii N.Soc." TITLE "Studies on Volatility of Fuels Containing Ethyl Alcohol. Rel. A more detailed description of the format and its problem is available in a separate document.1. It is easy to read by humans but unfortunately quite difficult to write and read correctly by computer programs since it lacks some necessary definitions and information..Chem. The option “Use Aspen Alias” can be used to export the Aspen alias for components in the FORMULA block instead of the normal empirical formula. Using this alias allows the Aspen simulator software to match the imported components easily to its own component system. The current definition document can be obtained from DECHEMA: http://www. It is part of the efforts to provide some kind of standard for information exchange in the computer-aided process engineering (CAPE) area.DDBSP.IKC”.04.dechema. = Kogyo Kagakkai" YEAR 1935 PAGE 86-95 Dortmund Data Bank Page 113 of 122 .Jap.6 VERSION INITIALIZE END INITIALIZE PRIVATE END PRIVATE IGNORE END IGNORE SOURCE KEY Lit-477 AUTHOR "Nagai J. & Calculation of Starting Temperatures of an Engine when using Ethyl & Alcohol-Ethyl Ether Mixtures as its Fuel" JOURNAL "J.2 -----------------------------------------------29. 1. All marked sets are exported together in a single file. Pure Component Basic File" JOURNAL "Electronic Databank" YEAR 1973-2004 END KEY Lit-0 END SOURCE COMP-DEF CID DDB11 NAME Ethanol CAS-NO 64-17-5 FORMULA C2H6O-2 END CID DDB11 CID DDB12 NAME Diethyl ether CAS-NO 60-29-7 FORMULA C4H10O-5 END CID DDB12 END COMP-DEF PURE-COMP-DATA PROPERTIES MW $ TC $ PC $ VC $ OMEGA $ TMP $ HLSM $ MW $ TC $ PC $ VC $ OMEGA $ TMP $ HLSM $ END PROPERTIES PARAMETERS UNIQUAC r UNIQUAC q UNIQUAC r UNIQUAC q END PARAMETERS 2012 DDB11 DDB11 DDB11 DDB11 DDB11 DDB11 DDB11 DDB12 DDB12 DDB12 DDB12 DDB12 DDB12 DDB12 46.9 280." TITLE "Dortmund Databank .30 Dortmund Data Bank Page 114 of 122 .2 74.DDBSP.70 35.122 466.20 63.Dortmund Data Bank Software Package VOLUME 38 ISSUE 3 END KEY Lit-477 KEY Lit-0 AUTHOR "Gmehling et al.63 -114.50 1199.00 0.0160 FUNCTION vapor-pressure NAME ANTOINE COMPONENT DDB11 PROPERTY PVL T UNIT mmHg C LOWER-BOUND -57 UPPER-BOUND 80 COEFFICIENTS 8.0 167.28 -116.9 kg/kmol K atm cm^3/mol C J/mol kg/kmol K atm cm^3/mol C J/mol $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 Lit-0 $ $ $ $ DDB11 DDB11 DDB12 DDB12 2.9 END FUNCTION vapor-pressure FUNCTION vapor-pressure NAME EXANTOINE COMPONENT DDB11 230.3949 3.30 1736.2042 1642.1055 1.00 0.9720 3.069 516. DDBSP- Dortmund Data Bank Software Package PROPERTY PVL T UNIT mmHg C LOWER-BOUND -57 UPPER-BOUND 80 COEFFICIENTS 21.0157 3782.9 END FUNCTION vapor-pressure FUNCTION vapor-pressure NAME ANTOINE COMPONENT DDB12 PROPERTY PVL T UNIT mmHg C LOWER-BOUND -101 UPPER-BOUND 35 COEFFICIENTS 7.1263 1151.8 END FUNCTION vapor-pressure FUNCTION vapor-pressure NAME EXANTOINE COMPONENT DDB12 PROPERTY PVL T UNIT mmHg C LOWER-BOUND -101 UPPER-BOUND 35 COEFFICIENTS 18.5337 2652.0 END FUNCTION vapor-pressure END PURE-COMP-DATA MIXTURE-DATA TABLE VLE641 SOURCE-KEY COMPONENTS PROPERTY STATE VLE UNIT DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA DATA END TABLE VLE641 END MIXTURE-DATA 2012 -42.85 236.99 -36.16 Lit-477 DDB12 DDB11 P x "kPa" 20.526 29.731 37.197 43.323 48.657 51.926 57.201 60.595 63.731 66.493 68.96 71.141 73.101 76.26 76.996 78.794 80.633 82.473 84.333 y T 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 303.150 "mol/mol" "mol/mol" "K" 0.05 0.5092 0.1 0.6771 0.15 0.7538 0.2 0.7977 0.25 0.8278 0.3 0.8455 0.35 0.8656 0.4 0.8785 0.45 0.8897 0.5 0.8993 0.55 0.9077 0.6 0.9153 0.65 0.9223 0.7 0.9305 0.75 0.9371 0.8 0.9451 0.85 0.954 0.9 0.9651 0.95 0.9789 In addition to the experimental data some basic pure component information is exported. Supported data banks are • • VLE and HPV – vapor-liquid equilibria LLE – liquid-liquid equilibria Dortmund Data Bank Page 115 of 122 DDBSP- Dortmund Data Bank Software Package • • • • • • 2012 HE – mixing enthalpies GLE – gas solubilities VE – excess volumes PCP – pure component properties ACT – activity coefficients at infinite dilution AZD – azeotropic information 22.2 Aspen INP Format The Aspen INP format is the format for the AspenTech simulator and other related software. A detailed description can be found in the AspenTech documentation. Supported databanks are • • • • • • • VLE and HPV – vapor-liquid equilibria LLE – liquid-liquid equilibria HE – enthalpies of mixing GLE – gas solubilities AZD – azeotropic information ACM and ACT – activity coefficients at infinite dilution PCP – selected pure component properties. Pure component and mixture properties can't be exported in the same file. Data sets have to be collected before they can be exported. This “collection” is done by drag'n'drop from the data set list in the query result window to the Aspen window. The drop-down-dialog provides two other modes. Dortmund Data Bank Page 116 of 122 DDBSP- Dortmund Data Bank Software Package 2012 Figure 120: Aspen INP Export - Data Set List – Mixture Data Banks • • “Add selected sets” The collection dialog is opened and all marked sets are inserted. “Add all possible data sets” The collection dialog is opened and all exportable data sets from all supported data banks are inserted. If the pure component properties (PCP) data bank has been active this collector dialog only contains PCP data and won't accept mixture property data sets. If any supported mixture properties data bank is active only mixture properties will be added to the collector dialog and PCP data won't be accepted. The export function can write additional property table for some data types (VLE, GLE, LLE). Adding these flash-curve blocks forces the Aspen simulator to perform some calculations after loading the file. Aspen INP normally have the extension “.INP” but can also have the extension “.APRINP”. A typical output is ; INP file generated by DDBSP/Mixture Properties ; 29.04.2004 10:50:57 ; ; Filename: D:\Scratch\a.inp ; DRS TITLE 'Export of DDB Datasets' IN-UNITS SI TEMP=C PRES=MMHG DATABANKS PURE10 / INORGANIC / AQUEOUS PROP-SOURCES PURE10 / INORGANIC / AQUEOUS ; ; ; ; cid cname outid cid is always C?????? with ?????? as DDB component number cname is Aspen component id, if available or * if not outid is empty. COMPONENTS Dortmund Data Bank Page 117 of 122 011 0.847 0.363 0.984 STD-DEV 1 0.05 515.943 0.528 / 5 374.36 / 3 395.555 / 5 384.65 515.37 / 4 400.174 0.618 / 7 391.217 / 2 379.44 0.65 721. VLE178" IN-UNITS PRESSURE=KPA TEMPERATURE=K SYSTEM-DEF TPXY C12 C11 COMPOSITION=MOLE-FRAC PHASE-EQ VL C12 C11 DATA 1 417.065 0.359 / 4 386.207 0.105 0.15 721.847 0.05 515.456 / 5 398.575 / 6 383.35 963.95 963.602 / 7 381.847 0.842 / 10 378.913 / 10 363.011 0.847 0.1 -0.721 / 8 366.85 515.382 / 3 377.748 0.09 0.65 963.251 / 2 396. VLE176" IN-UNITS PRESSURE=KPA TEMPERATURE=K SYSTEM-DEF TPXY C12 C11 COMPOSITION=MOLE-FRAC PHASE-EQ VL C12 C11 DATA 1 400.723 0.011 0.303 0.15 963.039 0.65 963.174 0.174 0.259 0.55 515.011 0.1 -0.DDBSP.95 963.541 / 6 395.072 / 2 410.847 0.15 721.1 -1 -1 DATA-GROUP VLE177 DESCRIPTION "[866] Moeller 1951.759 / 9 379.15 515.523 / 4 376.314 0.011 0.847 0.15 963.15 515.15 515.Dortmund Data Bank Software Package C11 C2H6O-2 / C12 C4H10O-5 PROPERTIES IDEAL CASE R-1 DATA-GROUPS VLE176 / VLE177 / VLE178 REPORT KVL GAMMA PBUB ALPHA CASE-OPTION REGRESSION=NO DATA-GROUP VLE176 DESCRIPTION "[866] Moeller 1951.174 0.65 515.933 0.55 963.334 0.1 -1 -1 2012 The following pure component properties are supported: Dortmund Data Bank Page 118 of 122 .174 0.967 STD-DEV 1 0.17 0.65 721.847 0.761 / 9 364.1 -0.15 721.635 / 7 367.847 0.119 0.011 0.323 0.011 0.865 0.023 0.15 721.847 0.908 STD-DEV 1 0.011 0.573 / 6 371.847 0.664 / 8 380.15 721.35 721.174 0.447 0.192 0.243 0.174 0.565 0.833 / 8 391.011 0.011 0.05 721.1 -1 -1 DATA-GROUP VLE178 DESCRIPTION "[866] Moeller 1951.127 0.264 / 3 404.812 0.15 721.447 0.174 0.15 515. VLE177" IN-UNITS PRESSURE=KPA TEMPERATURE=K SYSTEM-DEF TPXY C12 C11 COMPOSITION=MOLE-FRAC PHASE-EQ VL C12 C11 DATA 1 382.513 0. temperature. Figure 121: Aspen INP Export . Dortmund Data Bank Page 119 of 122 . and volume. This export uses a very similar collector dialog like used for the Aspen export.DDBSP. A file might contain a normal boiling point and a critical temperature but not two normal boiling points. Critical pressure. The collector dialog therefore has been extended by a selection column allowing to specify data sets.3 Data Points Export This export creates a large data table where all data from all data banks are collected. It is possible to export marked sets directly but it also possible to collect data before exporting. Heat for formation Melting temperature Another limitation is that a single export can contain only data for a single component and only a single value of a specific property.Dortmund Data Bank Software Package • • • • 2012 Normal boiling point (normal boiling points are extracted from saturated vapor pressure (VAP) data sets – temperature at atmospheric pressure).Data Set List – Pure Component Properties Data Bank 22. The table can be copied to the Windows clipboard in a spread sheet (like Microsoft Excel) compatible format.DDBSP.Data Set List The creates a table where all columns of all data sets are presented.Dortmund Data Bank Software Package 2012 Figure 122: Data Points Export . Dortmund Data Bank Page 120 of 122 . Supported file formats are the “. This table can become rather bulky if many different data have been added.csv” format (comma separated values) and the “.xls” format of Microsoft Excel. This overview show some component details and a overview on available data sets in all data banks.Dortmund Data Bank Software Package 2012 Figure 123: Data Points Export .1 Example for “Display Component or List Related Statistics” In this example diethyl ether has been selected.DDBSP.Result Table 23 Appendix 23. Diethyl ether Alternative Name: 3-Oxapentane Empirical Formula: C4H10O CAS Registry Number: 60-29-7 269 sets Activity coefficients at infinite dilution (binary systems) 8 sets Activity coefficients at infinite dilution (ternary systems) 299 sets Azeotropic/zeotropic information 18 sets Critical data of mixtures 88 sets Densities and volumes of mixtures 52 sets Gas solubilities 116 sets Heats of mixing 86 sets Liquid-liquid equilibria 6 sets Octanol-Water partition coefficients 459 sets Pure component properties 46 sets Viscosity 73 sets Vapor Pressure 28 sets Critical Data 10 sets Kinematic Viscosity 147 sets Density 20 sets Melting Point 31 sets Molar Heat Capacity (cP) Dortmund Data Bank Page 121 of 122 . Heat of Formation 1 set G-function (G-G0)/T 1 set Transition Temperature 4 sets Ideal Gas Heat Capacity 8 sets Dielectric Constant 9 sets Speed of Sound 1 set Virial Coefficients (Berlinform) Salt solubilities Solid-liquid equilibria for systems without salts Thermodynamic data for polymer containing systems Vapor-liquid equilibria Vapor-liquid equilibria for systems containing solved salts 2012 44 173 17 283 4 sets sets sets sets sets Dortmund Data Bank Page 122 of 122 .Dortmund Data Bank Software Package 18 sets Virial Coefficients 10 sets Heat of Vaporization 8 sets Heat of Fusion 22 sets Thermal Conductivity 18 sets Surface Tension 2 sets Entropy 2 sets Std.DDBSP.