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General
Introduction
Release 2017
COSMO-RS and COSMO-SAC
COSMO-RS theory
COSMO-RS combinatorial term
Fast approximation for COSMO-RS calculations
Temperature dependent hydrogen bond interaction
COSMO-SAC 2013-ADF and 2016-ADF
Calculation of properties
COSMO result files
ADF COSMO calculation
ADF COSMO settings
Atomic cation or anion
Accuracy
Cavity construction
COSMO-RS Database ADFCRS-2010
COSMO-RS Ionic Liquid Database ADFCRS-IL-2014
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
Scripting with COSMO-RS
ADFprep: construct an ADF COSMO results file
CRSprep: generate (multiple) COSMO-RS jobs
ADFreport: generate report
KF utilities for COSMO-RS
KF browser
kf2cosmo and cosmo2kf
pkf, cpkf, dmpkf, udmpkf
Scripting Examples
COSMO result files
COSMO-RS parameters and analysis
Set pure compound parameters
The sigma profile and the sigma potential
COSMO-RS properties
Step 2: Vapor pressure
Step 3: Boiling point
Step 4: Flash point
Step 5: Activity coefficients, Henry coefficients, Solvation free energies
Step 6: Partition coefficients (log P)
Step 7: Solubility
Step 8: Binary mixtures VLE/LLE
Step 9: Ternary mixtures VLE/LLE
Step 10: A composition line between solvents s1 and s2
The COSMO-RS compound database
4.2 Octanol-Water partition coefficients (log P
OW
)
4.3: Henry’s law constants
4.4: Solubility of Vanillin in organic solvents
4.5: Binary mixture of Methanol and Hexane
4.6: Large infinite dilution activity coefficients in Water
4.7: Parametrization of ADF COSMO-RS: solvation energies, vapor pressures, partition coefficients
4.8: COSMO-SAC 2013-ADF
pKa values
Required Citations
General References
External programs and Libraries
References
Keywords
COSMO-RS
Documentation
/
COSMO-RS
/
COSMO-RS and COSMO-SAC
COSMO-RS and COSMO-SAC
ΒΆ
COSMO-RS theory
COSMO-RS combinatorial term
Fast approximation for COSMO-RS calculations
Temperature dependent hydrogen bond interaction
COSMO-SAC 2013-ADF and 2016-ADF
Calculation of properties