NIST ThermoData EngineUse this dialog box to estimate pure component parameters using the NIST Thermo Data Engine (TDE), or retrieve binary parameters from NIST. If at least two components are defined, you can choose at the top to evaluate either pure properties or binary mixture properties.If you choose databank component(s) or one(s) which have already had their structural formula specified, you can click Evaluate Now to run TDE to estimate properties immediately.If you choose a user-defined component, you can click Enter Additional Data to open the User-Defined Component Wizard for that component. Once you have specified the structural formula and optional additional data, you will be able to run TDE from within the wizard.TDE takes a few minutes to run. When it finishes running, the TDE Pure Results or TDE Binary Results window will appear with the results of the estimation.See AlsoUsing the NIST Thermo Data Engine (TDE)User-Defined Component WizardUsing the NIST Thermo Data Engine (TDE)You can use the ThermoData Engine (TDE) from the National Institute of Standards and Technology (NIST) to estimate property parameters for any component or pair of components given one of the following for each component:∙CAS number∙Molecular structure. TDE can only use molecular structure saved in an MDL file (*.mol) or specified using the drawing tool in the User Defined Component Wizard. It cannot use molecular structurespecified by atom and connectivity.Note: Only MDL files of version V2000 are supported. The version V3000 files, sometimes called Extended MDL files, are not supported.TDE has a variety of group contribution methods available to estimate pure component property parameters based on molecular structure. Based on TDE's large database of experimental data, these methods have been rankedfor which data is available is To run TDE:1.Specify the component(s) on the Components | Specifications |Selection sheet.2.On the Home tab of the ribbon, in the Data Source group, click NIST.The NIST ThermoData Engine dialog box appears.3.Choose Pure or Binary mixture.4.Select the component from the list in the dialog box. For binarymixture properties select a component from the second list as well.5.If the CAS number or molecular structure is specified for eachcomponent, then the Evaluate Now button (for pure componentproperties) or Retrieve Data button (for binary mixture properties) is enabled. Click it to estimate property parameters.ORFor pure component parameters, if neither CAS number nor molecular structure is specified, click Enter Additional Data. The UserDefined Component Wizard appears, allowing you to specify themolecular structure and optionally other data about the component.You will be given the option to run TDE to estimate parameters after specifying data.The following data can be sent to TDE:∙Vapor pressure data∙Liquid density∙Ideal gas heat capacity∙Normal boiling point∙Molecular structure (if specified using a version V2000 MDL file or using the drawing tool in the User Defined Component Wizard) Note: TDE takes a couple minutes to run on a typical computer.6.When TDE is finished, the results will appear in the TDE Pure windowor the TDE Binary window.See AlsoAbout the NIST ThermoData Engine (TDE)User Defined Component WizardNIST TDE Data Evaluation MethodologyNIST TDE vs. NIST-TRC DatabankUsing TDE ResultsAbout the NIST ThermoData Engine (TDE)The ThermoData Engine (TDE) is a thermodynamic data correlation, evaluation, and prediction tool provided with Aspen Plus and Aspen Properties through a long-term collaboration agreement with the National Institute of Standards and Technology (NIST).The purpose of the ThermoData Engine software is to provide critically evaluated thermodynamic and transport property data based on the principles of dynamic data evaluation.Critical evaluation is based on:∙Published experimental data stored in a program database∙Predicted values based on molecular structure andcorresponding-states methods∙User supplied data, if anyThe primary focus of the current version is pure organic compounds comprised of the elements: C, H, N, O, F, Cl, Br, I, S, and P. The principles upon which the ThermoData Engine software are based are fully discussed in two articles.1,2 The first article describes the foundations of TDE while the second describes the extension of TDE for dynamicequation-of-state evaluation and online updating. Online updating is not available in Aspen Plus.ThermoData Engine is the first software fully implementing all major principles of the concept of dynamic data evaluation formulated at NIST Thermodynamic Research Center (TRC). This concept requires thedevelopment of large electronic databases capable of storing essentially all raw experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these databases with expert software designed primarily to generate recommended data based on available raw experimental data and their uncertainties leads to the possibility of producing data compilations automatically to order, forming a dynamic data infrastructure. The NIST TRC SOURCE data archival system currently containing more than 3 million experimental data points is used in conjunction with ThermoData Engine as a comprehensive storage facility for experimental thermophysical and thermochemical property data. The SOURCE database is continually updated and is the source for the experimental database used with TDE.The ThermoData Engine software incorporates all major stages of the concept implementation, including data retrieval, grouping, normalization, sorting, consistency enforcement, fitting, and prediction. The ThermoData Engine emphasizes enforcement of consistency between related properties (including those obtained from predictions), and incorporates a large variety of models for fitting properties. Predicted values are provided using the following set of Prediction MethodsThe experimental database containing raw property data for a very large number of components (over 17,000 compounds) is included automatically with Aspen Plus/Aspen Properties. Results of the TDE evaluations –model parameters – can be saved to the Aspen Plus simulation and used in process calculations. Experimental data can also be saved to the simulation and used with the Aspen Plus Data Regression System, if needed, for example, to fit other property models, or to fit data over limited temperature ranges that correspond to the process conditions of interest.Note:AspenTech has provided the regression results for much of this data in the NIST-TRC databank. You can use this databank to gain most of the advantage of NIST without spending the time to run TDE dynamically. The models linked below (used in many property methods) provide access to these properties when the NIST-TRC databank is used. See NIST TDE vs. NIST-TRC Databank for more information.Note: NIST TDE is a complementary technology of the existing Property Estimation System of Aspen Plus. The two features work independently of each other and will co-exist. However, we anticipate that TDE will continue to be enhanced with additional raw data and new or improved estimation methods and will be used in preference to the Property Estimation System in the future.The Aspen Plus - TDE interface covers the following properties of pure molecular compounds. Most of them can be estimated for new compounds based on molecular structure, using the methods listed below. Where multiple methods are listed for a property, they are ranked for accuracy for each compound class based on the data in the experimental database, and the highest-ranked one for the given structure is automatically selected.Single-Valued PropertiesTemperature-Dependent PropertiesReferences1.ThermoData Engine (TDE): Software Implementation of the DynamicData Evaluation Concept, J. Chem. Inf. Model., 45 (4), 816 -838, 2005. /TDEarticle.pdf2.ThermoData Engine (TDE): Software Implementation of the DynamicData Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web, J. Chem. Inf. Model., 47, 1713-1754, 2007./TDEarticle2.pdf3.K. G. Joback, R. C. Reid. Estimation of Pure-Component Propertiesfrom Group-Contributions. Chem. Eng. Comm. 1987, 57, 233-243.4.L. Constantinou, R. Gani. New Group-Contribution Method forEstimating Properties of Pure Compounds. AIChE J. 1994, 40,1697-1710.5.J. Marrero-Morejon, E. Pardillo-Fontdevila. Estimation of PureCompound Properties Using Group-Interaction Contributions. AIChE J. 1999, 45, 615-621.6.G. M. Wilson, L. V. Jasperson. Critical Constants T c, P c. EstimationBased on Zero, First, Second-Order Methods. AIChE Meeting, NewOrleans, LA, 1996.7. D. Ambrose, J. Walton. Vapor-Pressures up to TheirCritical-Temperatures of Normal Alkanes and Alkanols. Pure Appl.Chem. 1989, 61, 1395-1403.8.T. Yamada, R. D. Gunn. Saturated Liquid Molar Volumes. The RackettEquation. J. Chem. Eng. Data 1973, 18, 234-236.9.L. Riedel. Chem.-Ing.-Tech. 1954, 26, 259-264. As modified in: J.L. Hales, R. Townsend. J. Chem. Thermodyn. 1972, 4, 763-772.10.B. E. Poling, J. M. Prausnitz, J. P. O'Connell. The Properties ofGases and Liquids, 5th ed.; McGraw-Hill: New York, 2001.11.S. R. S. Sastri, K. K. Rao. A New Group Contribution Method forPredicting Viscosity of Organic Liquids. Chem. Eng. J. Bio. Eng.J. 1992, 50, 9-25.12.T. H. Chung, M. Ajlan, L. L. Lee, K. E. Starling, GeneralizedMultiparameter Correlation for Nonpolar and Polar FluidTransport-Properties. Ind. Eng. Chem. Res. 1988, 27, 671-679.13.B. E. Poling, J. M. Prausnitz, J. P. O'Connell. The properties ofGases and Liquids, 5th ed.; McGraw-Hill: New York, 2001 (page 9.9 for low-pressure gas and page 9.35 Lucas model for high-pressure).14.T. H. Chung, L. L. Lee, K. E. Starling. Applications of Kinetic GasTheories and Multiparameter Correlation for Prediction of Dilute Gas Viscosity and Thermal-Conductivity. Ind. Eng. Chem. Fund.1984, 23, 8-13.See AlsoNIST TDE vs. NIST-TRC DatabankUsing the NIST ThermoData EngineNIST TDE Data EvaluationNIST TDE Data Evaluation MethodologyThe NIST ThermoData Engine (TDE) uses dynamic data evaluation to determine the data to be used in regressing property parameters from the collected raw experimental data in NIST's database. The data evaluation is broken into several phases.The data are broken into four blocks:∙Phase diagram: triple point, critical temperature, phase boundary pressure∙Volumetric: critical density, saturated & single phase density, volumetric coefficients∙Energetic: energy differences, energy derivatives, speed of sound ∙Other: transport properties, surface tension, refractionThe blocks are first processed individually. The following thermodynamic consistency tests are performed within the phase diagram, volumetric, and energetic data:∙Vapor pressures of phases must be equal at triple points, and slope/enthalpy change must be consistent∙Condensed phase boundaries must converge to the triple point∙Gas and liquid saturation density curves must converge at the critical temperature∙First derivative of saturated density must trend toward infinity at the critical temperature∙Single-phase densities must converge to saturated densitiesThen, the vapor pressure, saturated density, and enthalpy of vaporization are checked for consistency, and the other data is processed.See AlsoAbout the NIST ThermoData Engine (TDE)NIST TDE vs. NIST-TRC DatabankIn addition to the raw property data available with NIST TDE, the Aspen Physical Property System includes the NIST-TRC databank, which contains parameters regressed with TDE for compounds for which a significant amount of data was available. NIST-TRC and associated property models available in Aspen Plus provide all that most users need to use property data from NIST in their simulations.NIST TDE provides additional capabilities for users who need them: ∙You can perform dynamic data evaluation using the raw property database delivered with Aspen Physical Property System.∙You can trace back to the original data sources.∙You can save the data into Aspen Plus to perform additional data regressions beyond those automated by TDE, such as fitting to a different property model or fitting data over a differenttemperature range which corresponds to the process conditions of interest.Note: The NIST-TRC databank is only available when using the Aspen Properties Enterprise Database. Starting in version V7.0, Aspen Plus and Aspen Properties are configured to use the enterprise database when installed.Using TDE ResultsPure component resultsOn the left side of the TDE Pure Results window under Properties for component ID is a list of the property parameters available, with All at the top. Selecting All displays a summary of the parameter results. For T-dependent parameters, a + is displayed; you can click this to open the display of the estimated values for each element of these parameters.Selecting any parameter displays details about that parameter on a multi-tab display, including any experimental data and estimated property values. In the display of experimental data, one column indicates which data points were used in regression and which were rejected as outliers.With the Experimental Data, Predicted Values, or Evaluated Results tab of any T-dependent parameter open, in the Home tab of the ribbon, in the Plot group, you can click Prop-T in the ribbon to generate a plot of that data vs. temperature. The plot displays all available experimental data and predicted values along with the curve of evaluated values.If you want to save this data as part of your simulation, you must click Save Parameters to save it on Parameters and Data forms. See Saving data to forms, below.Binary mixture resultsOn the left side of the TDE Binary Results window is a list of the property parameters available, with Data for ID(1) and ID(2)at the top. Clicking Data for ID(1) and ID(2) displays a summary of the parameter results. The retrieved parameters appear in a tree at the left; selecting categories in the tree displays a summary of the data available under that category. Selecting the individual numbered results displays the experimental data. Double-clicking a row in any of the summary views also displays its experimental data.With any experimental data set open, in the Home tab of the ribbon, the Plot group displays buttons for ways you can plot that data.If you want to save this data as part of your simulation, you must click Save Data to save it on Data forms. See Saving data to forms, below.Once you have saved some results to forms, you can click Data Regression to create a data regression case with this data. See NIST TDE Data Evaluation/Regression.Click the Consistency Test tab to run consistency tests on the VLE data. See NIST TDE VLE Consistency Test for details.Saving results to formsClick Save Parameters or Save Dava to save any of the pure component TDE results and most categories of pure component or binary experimental data in forms in your current Aspen Plus or Aspen Properties run. A dialog box appears, allowing you to select which parameters you want to save data for. For pure component experimental data, a checkbox (selected by default) lets you specify to save only accepted data; if this is selected then experimental data points which were rejected by TDE are not saved to forms. For binary data, a checkbox allows you to save both the data and its uncertainty. The data is saved to:∙Methods | Parameters | Pure Component| TDE-1 form (scalar parameter values)∙Methods | Parameters | Pure Component|Parameter Name forms (T-dependent parameter values)∙Data | Pure-Comp forms (pure component experimental data)∙Data | Mixture forms (binary experimental data)Note: TDE results are only saved if you use Save Data. Otherwise, they are discarded when you close the window. Values are saved in SI units. These are treated as user-entered parameters.See AlsoNIST TDE Data Evaluation。
