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  • General
    • Introduction
    • Release 2022.1
    • Release 2021.1
    • Release 2020.1
  • COSMO-RS, COSMO-SAC, UNIFAC
    • COSMO-RS theory
      • COSMO-RS combinatorial term
      • Fast approximation for COSMO-RS calculations
      • Temperature dependent hydrogen bond interaction
    • COSMO-SAC 2013-ADF, 2016-ADF, DHB-ADF
    • UNIFAC theory
      • Residual term
      • Combinatorial term
    • Calculation of properties
  • COSMO result files
    • ADF COSMO calculation
      • ADF COSMO settings
      • Atomic cation or anion
      • Accuracy
      • Cavity construction
    • ADFCRS-2018 Database
      • ADFCRS-2010
      • ADFCRS-IL-2014
    • ADFCRS-POLYMERS-2019 Database
    • Fast Sigma: a QSPR method to estimate COSMO sigma-profiles
      • Introduction
      • Input options
      • GUI Input
      • Examples
    • MOPAC COSMO calculation
  • The COSMO-RS program
    • Running the COSMO-RS program
    • COSMO-RS and COSMO-SAC parameters
      • COSMO-RS general parameters
      • COSMO-RS element specific parameters
      • COSMO-SAC general parameters
      • COSMO-SAC element specific parameters
      • Technical and accuracy parameters
    • Compounds
    • Temperature
    • Pressure
    • Molar fractions and mass fraction
    • Properties
      • Vapor pressure
      • Boiling point
      • Solvent flash point
      • Partition coefficients (LogP)
      • Activity coefficients solvent and solute
      • Solubility
      • Binary mixture (VLE/LLE)
      • Ternary mixture (VLE/LLE)
      • Solvents s1 - s2 Composition Line
    • Analysis
      • Sigma profile
      • Sigma potential
  • Polymers with COSMO-RS(-SAC)
    • Additional properties/units for polymer systems
      • Average molecular weight
      • Mole fractions of the monomers and polymers
        • x(monomer)
        • x(polymer)
      • Weight- and volume-fraction activity coefficients
      • Flory-Huggins parameter
    • Modified combinatorial term
    • General application guidelines/warnings
    • Downloading the ADFCRS-POLYMER-2019 database
    • Tutorial on polymer calculations
  • Pitzer-Debye-Hückel long-range electrostatic correction
    • Mixing rules and required property inputs for the PDH term
      • Molecular weight
      • Density
      • Dielectric constant
    • Derivation of the PDH term for general mixtures
    • Tutorial on using the PDH correction
  • The UNIFAC program
    • Compound Input
      • Basic Input
      • Physical Property Input
    • Program Input
      • List of possible input flags
      • Examples of general program flags
        • -t
        • -temperature
        • -n
        • -preset
    • Templates
      • ACTIVITYCOEF
      • LOGP
      • PURESOLUBILITY
      • SOLUBILITY
      • PUREVAPORPRESSURE
      • VAPORPRESSURE
      • BINMIXCOEF
      • TERNARYMIX
  • Pure compound property prediction
    • Introduction
    • Available properties
    • Running the Property Prediction program
    • Index of property keys
    • General warnings
    • Equations for temperature-dependent properties
      • VPM1: liquid vapor pressure
  • Solvent Optimization
    • Introduction
    • Problem types
    • Running the Solvent Optimization program
    • Examples
      • Solubility
      • Liquid-liquid extraction
    • Guidelines for difficult problems
    • Differences from standard implementations
  • Scripting with COSMO-RS
    • Python scripting for COSMO-RS with PLAMS
      • General Information
      • Executing the code from the command line
      • Specifying a problem type
      • Inputting Compounds
      • Specifying mole fractions, temperatures, and pressures
      • Running jobs
      • Reading the results of a job
      • Plotting results
      • Examples
        • Partition coefficient
        • Binary mixture
    • AMSprep: construct an ADF COSMO results file
    • CRSprep: generate (multiple) COSMO-RS jobs
    • AMSreport: generate report
    • KF utilities for COSMO-RS
      • KF browser
      • kf2cosmo and cosmo2kf
      • pkf, cpkf, dmpkf, udmpkf
    • Scripting Examples
      • Example: COSMO result files
      • Example: COSMO-RS parameters and analysis
      • Example: COSMO-RS properties
      • Example: The COSMO-RS compound database
      • Example: pKa values
      • Example: Polymers
  • Advanced scripting examples with PLAMS
    • Changing the default parameters or re-parameterizing the COSMO-RS/-SAC methods
      • Python code (COSMO-RS parameters)
      • Python code (COSMO-SAC parameters)
    • Calculating and estimating sigma profiles
      • Python code
    • Sigma Moments
      • Python code
      • References
    • Screening for cocrystals
      • Python code
      • References
    • Eutectic systems
      • Python code
      • References
    • Binodal and Spinodal Curves
      • Python code (Binary mixture)
      • Python code (Ternary mixture)
    • Distribution of species in multispecies calculations
      • Python code (Binary mixture)
  • Required Citations
    • General References
    • Solvent Optimizations
    • External programs and Libraries
  • Keywords
COSMO-RS
  • Documentation/
  • COSMO-RS/
  • COSMO-RS, COSMO-SAC, UNIFAC

COSMO-RS, COSMO-SAC, UNIFAC¶

  • COSMO-RS theory
    • COSMO-RS combinatorial term
    • Fast approximation for COSMO-RS calculations
    • Temperature dependent hydrogen bond interaction
  • COSMO-SAC 2013-ADF, 2016-ADF, DHB-ADF
  • UNIFAC theory
    • Residual term
    • Combinatorial term
  • Calculation of properties
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