COSMO-RS
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials µ in liquids.It processes the screening charge density σ on the surface of molecules to calculate the chemical potential µ of each species in solution. As an initial step a quantum chemical COSMO calculation for all molecules is performed and the results (e.g. the screening charge density) are stored in a database. In a separate step COSMO-RS uses the stored COSMO results to calculate the chemical potential of the molecules in a liquid solvent or mixture. The resulting chemical potentials are the basis for other thermodynamic equilibrium properties such as activity coefficients, solubility, partition coeffici
primaryTopic
COSMO-RS
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials µ in liquids.It processes the screening charge density σ on the surface of molecules to calculate the chemical potential µ of each species in solution. As an initial step a quantum chemical COSMO calculation for all molecules is performed and the results (e.g. the screening charge density) are stored in a database. In a separate step COSMO-RS uses the stored COSMO results to calculate the chemical potential of the molecules in a liquid solvent or mixture. The resulting chemical potentials are the basis for other thermodynamic equilibrium properties such as activity coefficients, solubility, partition coeffici
has abstract
COSMO-RS (short for COnductor ...... opments and reimplementations.
@en
thumbnail
Link from a Wikipage to an external page
Wikipage page ID
39,644,075
Wikipage revision ID
687,658,557
type
comment
COSMO-RS (short for COnductor ...... solubility, partition coeffici
@en
label
COSMO-RS
@en