Activity Coefficient Model: NIST-KT UNIFAC Prediction Method

The prediction method is described in reference 30.

Parameters used in TDE to calculate the predicted values are output as "Equation Parameters":

Details of the model implementation in TDE, including the ThermoML-Equation representation are available. (See the ThermoML web site for details of this IUPAC communication standard.)

• Purpose of TDE
• Critically Evaluated Properties
• Pure Component Properties
• Binary Mixture Properties
• Ternary Mixture Properties
• Reaction Properties
• Material Stream Properties
• How to do EVALUATIONS
• Evaluation for PURES
• Compound Selection (Pures)
• Add User Data (Pures)
• "Superstructure" Component Search
• Evaluation for BINARIES
• Component Selection (Binary)
• Component 1 Selection
• Component 2 Selection
• Add User Data (Binary)
• Evaluation for TERNARIES
• Component Selection (Ternary)
• Add User Data (Ternary)
• Evaluation for REACTION
• Reaction Selection
• Participant Selection
• Formation Properties Evaluation
• Evaluation for MATERIAL STREAM
• Component Selection (Stream)
• Apply/Fit AC Model to Sub-Systems
• Add Composition
• Add Property Calculation
• Explore Calculation Results
• Save Results
• The Main Screen Menus
• File Menu
• View Menu
• Action Menu
• Equation of State (EOS) Menu
• Mixture Menu
• Product Design Menu
• Experiment Planning Menu
• Updates Menu
• The Main Screen Window
• Navigation Tree (Pures)
• Compound
• Property Name/Phase Formats
• Expt and Predicted Data
• Reaction Data
• Default Equations
• Property Consistency
• Evaluated Data
• Evaluated Enthalpy of Formation
• Alternative Equations
• Equations of State
• Calculated with EOS
• Navigation Tree (Mixtures)
• Components of Binary Mixture
• Expt and Predicted Data
• VLE Data Summary View (Binary)
• VLE Datasets & Consistency Tests
• VLE Datasets
• VLE Consistency Tests
• VLE Data Summary View (Ternary)
• LLE Data Summary View (Binary)
• LLE Data Summary View (Ternary)
• Expt Data (Display only)
• Single Property Equations
• Calc w/ Single-Property Eq's
• Multi-Property Equations (Binaries)
• Multi-Property Equations (Ternaries)
• VLE Model/Data Comps (Ternary)
• LLE Model/Data Comps (Ternary)
• Calc w/ Multi-Property Eq's
• Navigation Tree (Reactions)
• Properties of Participants
• Expt and Predicted Data
• Consistency with Participant Data
• Evaluated Reaction Data
• Navigation Tree (Material Stream)
• Components
• Binary Sub-Systems (A + B)
• Composition Number
• Add Composition
• Calculation Number
• Add Calculation
• Property Nomenclature (Mixtures)
• Property Nomenclature: SLE
• Property Nomenclature: LLE
• Property Nomenclature: VLE
• Data Table Features
• Data Tables (General Info)
• Bibliographic Info (Data Source)
• Sort Data
• Select Data Set (or Single Value)
• Plot Data
• VLE Data Summary (Binaries)
• VLE Data Summary (Ternaries)
• LLE Data Summary (Binaries)
• LLE Data Summary (Ternaries)
• Flawed Data
• Plot Features
• Plot Legend (Colors)
• Plots: General Info (Pures)
• Right-Click Features (Pures)
• Plots: General Info (Binary)
• Right Click Features: (Binary)
• Single-Property Equations (Pures)
• Vapor Pressure
• Sublimation Pressure
• Crystal-Liquid boundary
• Density (sat liquid)
• Density (sat vapor)
• Density (liquid- 1 phase)
• Density (gas- 1 phase)
• Enthalpy of Vaporization
• Enthalpy of Sublimation
• Heat Capacity (Csat- crystal)
• Heat Capacity (Csat- liquid)
• Heat Capacity (Ideal Gas)
• Entropy & Enthalpy, derived (crystal)
• Entropy & Enthalpy, derived (liquid)
• Speed of Sound (liquid)
• Speed of Sound (gas)
• Refractive Index (liquid)
• Surface Tension
• Viscosity (sat liquid)
• Viscosity (gas)
• Thermal Conductivity (sat liquid)
• Thermal Conductivity (gas)
• Single-Property Equations (Binaries)
• Single-Property Equations (Ternaries)
• EOS Fitting (Pures)
• EOS Fitting Process (Pures)
• EOS: Equations Supported (Pures)
• Span-Wagner
• PC-SAFT
• Modified Sanchez-Lacombe
• Peng-Robinson (Original)
• Peng-Robinson (Twu)
• Peng-Robinson (Mathias-Copeman)
• Peng-Robinson (SRW)
• REFPROP (Read Only)
• TDE Generated (Read Only)
• Activity Coeff. Model Fitting (Mixtures)
• AC Model Fitting (Binaries)
• Model Fitting Control Center
• Model Configuration Form
• Activity Coeff. Models (Binaries)
• UNIFAC Prediction (Original)
• UNIFAC Prediction (NIST-KT)
• UNIFAC Prediction (NIST-Modified)
• NIST-COSMO-SAC Prediction
• NRTL
• Redlich-Kister
• UNIQUAC
• Van Laar
• Wilson
• Activity Coeff. Model Calcs. (Ternaries)
• Gas-Phase Models (Mixtures)
• Special Displays: VLE-LLE-SLE
• VLE Consistency Tests (Binary)
• VLE Isotherm Plot (Binary)
• VLE Isobar Plot (Binary)
• VLE Plot for Peng-Robinson EOS
• VLE Isopleth Plot for P-R EOS
• Azeotropic Data (Binary)
• LLE Diagram (Binary)
• SLE Diagram (Binary)
• LLE Diagram (Ternary)
• VLE Gas Composition (Ternary)
• Uncertainties
• Uncertainties in Tables & Plots
• Uncertainty Definitions
• Output Files & Formats
• Eq Parameter Definitions
• Eq Parameter O/P
• TDE-SOURCE Data Archive
• Web Updates
• Database Version Control
• Show TDE-SOURCE Version
• Addition of User Data
• Structure Drawing
• Prediction Methods (Pures)
• Formation Reaction Properties
• Properties of Elements
• NIST/REFPROP Database in TDE
• Product Design
• Pure Compound
• Solvent for Solid
• Specify Solute
• Enter Temperature
• Add Solvent Efficiency
• Add Solvent Property
• Specify Compound Class
• Select Database
• Select Model Basis
• Search and Results
• Explore Results
• Save Results
• Selective Solvent for Solid Mixture
• Specify Solute & Contaminant
• Enter Temperature
• Add Solvent Efficiency
• Add Solvent Property
• Specify Compound Class
• Select Database
• Select Model Basis
• Search and Results
• Explore Results
• Save Results
• Solvent for Extraction
• Specify Solute & Carrier
• Enter Temperature
• Add Solvent Efficiency
• Add Solvent Property
• Specify Compound Class
• Select Database
• Select Model Basis
• Search and Results
• Explore Results
• Save Results
• Experiment Planning
• Evaluate Measurement (Pure)
• Evaluate Measurement (Binary)
• Recommend Measurements (Pure)
• UNIFAC Extension
• ThermoML- IUPAC Standard
• References
• Glossary
• FAQ

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