Free trial
Toggle navigation
Applications
Products
Support
About us
Search
Keywords
Index
Search
General
Introduction
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
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
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
ΒΆ
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