TY - JOUR
T1 - Gas Adsorption and Interfacial Tension with Classical Density Functional Theory
AU - Camacho Vergara, Edgar L.
AU - Kontogeorgis, Georgios M.
AU - Liang, Xiaodong
PY - 2019
Y1 - 2019
N2 - A classical density functional theory (DFT) that reduces to the perturbed chain statistical associating fluid theory equation of state has been implemented. This DFT implementation allows the use of molecular and binary interaction parameters fitted to the vapor–liquid equilibria of pure compounds and binary mixtures, respectively. Different functionals of dispersion forces are investigated and applied to the calculation of interfacial tension and adsorption of pure gases and their mixtures. The predictions of interfacial tension have been compared with both molecular simulations and experimental data, and good agreements have been seen. The DFT approaches also show good performance in correlating and predicting gas adsorption, and they are further compared with the multicomponent potential theory of adsorption and other DFT approaches available in the literature.
AB - A classical density functional theory (DFT) that reduces to the perturbed chain statistical associating fluid theory equation of state has been implemented. This DFT implementation allows the use of molecular and binary interaction parameters fitted to the vapor–liquid equilibria of pure compounds and binary mixtures, respectively. Different functionals of dispersion forces are investigated and applied to the calculation of interfacial tension and adsorption of pure gases and their mixtures. The predictions of interfacial tension have been compared with both molecular simulations and experimental data, and good agreements have been seen. The DFT approaches also show good performance in correlating and predicting gas adsorption, and they are further compared with the multicomponent potential theory of adsorption and other DFT approaches available in the literature.
U2 - 10.1021/acs.iecr.9b00137
DO - 10.1021/acs.iecr.9b00137
M3 - Journal article
SN - 0888-5885
VL - 58
SP - 5650
EP - 5664
JO - Industrial & Engineering Chemistry Research
JF - Industrial & Engineering Chemistry Research
IS - 14
ER -