AIChE Journal, Vol.48, No.5, 1093-1099, 2002
Use of COSMO-RS for the prediction of adsorption equilibria
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.