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Use of COSMO‐RS for the prediction of adsorption equilibria
Author(s) -
Mehler C.,
Klamt A.,
Peukert W.
Publication year - 2002
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690480518
Subject(s) - adsorption , cosmo rs , thermodynamics , aqueous solution , chemistry , partition (number theory) , limit (mathematics) , activated carbon , phase (matter) , partition coefficient , quantum chemical , aqueous two phase system , phase equilibrium , chromatography , mathematics , molecule , organic chemistry , physics , mathematical analysis , catalysis , ionic liquid , combinatorics
The novel method COSMO‐RS for the calculation of thermodynamic partition equilibria based on quantum chemical calculations is applied for the first time to the correlation and prediction of adsorption equilibria. In the limit of small adsorbate concentrations, very good predictions have been achieved for adsorption equilibria of activated carbon for both the phase and the aqueous phase.