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