Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalIndustrial & Engineering Chemistry Research
Volume58
Issue number14
Pages (from-to)5650-5664
ISSN0888-5885
DOIs
Publication statusPublished - 2019

Cite this

@article{e20ee090245e48c2a7fece39b3d6a5c1,
title = "Gas Adsorption and Interfacial Tension with Classical Density Functional Theory",
abstract = "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.",
author = "{Camacho Vergara}, {Edgar L.} and Kontogeorgis, {Georgios M.} and Xiaodong Liang",
year = "2019",
doi = "10.1021/acs.iecr.9b00137",
language = "English",
volume = "58",
pages = "5650--5664",
journal = "Industrial & Engineering Chemistry Research",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "14",

}

Gas Adsorption and Interfacial Tension with Classical Density Functional Theory. / Camacho Vergara, Edgar L.; Kontogeorgis, Georgios M.; Liang, Xiaodong.

In: Industrial & Engineering Chemistry Research, Vol. 58, No. 14, 2019, p. 5650-5664.

Research output: Contribution to journalJournal articleResearchpeer-review

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

VL - 58

SP - 5650

EP - 5664

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 14

ER -