COSMO-RS Manual 2018

ADF COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.

• (pdf) COSMO-RS Manual

Graphical user interface (GUI) tutorials:

• COSMO-RS-GUI tutorials

Table of Contents:

• General
  • Introduction
  • Release 2018
• COSMO-RS, COSMO-SAC, UNIFAC
  • COSMO-RS theory
  • COSMO-SAC 2013-ADF, 2016-ADF, DHB-ADF
  • UNIFAC theory
  • Calculation of properties
• COSMO result files
  • ADF COSMO calculation
  • COSMO-RS Database ADFCRS-2018
  • Fast Sigma: a QSPR method to estimate COSMO sigma-profiles
  • MOPAC COSMO calculation
• 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
• The UNIFAC program
  • Compound Input
  • Program Input
  • Templates
• Pure compound property prediction
  • Introduction
  • Available properties
  • Running the Property Prediction program
  • Index of property keys
  • General warnings
• Solvent Optimization
  • Introduction
  • Problem types
  • Running the Solvent Optimization program
  • Examples
  • Guidelines for difficult problems
  • Differences from standard implementations
• 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
  • Scripting Examples
• Required Citations
  • General References
  • Solvent Optimizations
  • External programs and Libraries
• References
• Keywords

• Index