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General
COSMO-RS, COSMO-SAC, UNIFAC
COSMO result files
The COSMO-RS program
Running the COSMO-RS program
COSMO-RS and COSMO-SAC parameters
Compounds
Temperature
Pressure
Molar fractions and mass fraction
Properties
Analysis
Other inputs
Polymers with COSMO-RS(-SAC)
Pitzer-Debye-Hückel long-range electrostatic correction
The UNIFAC program
Pure compound property prediction
Solvent Optimization
Python Scripting with COSMO-RS
Command Line Scripting with COSMO-RS
Required Citations
Keywords
FAQ
COSMO-RS
Documentation
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COSMO-RS
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The COSMO-RS program
The COSMO-RS program
¶
The ADF COSMO-RS command line program
crs
is described here, including all input options.
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
Other inputs
Pitzer-Debye-Hückel long-range electrostatic correction
Elbro Combinatorial term for polymers