Vapour–liquid equilibrium using quantum chemical molecular dynamics simulation and radial distribution function analysis DOI Open Access
Byoung Chul Kim,

Su Yeong Jeong,

Changhao Jin

et al.

The Canadian Journal of Chemical Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 10, 2024

Abstract Instead of the classical molecular simulation widely implemented for estimating vapour–liquid equilibrium (VLE), a quantum chemical (QC) dynamics was applied to VLE estimation in three typical systems that include deep eutectic solvent (DES) and an ionic liquid (IL). In addition, radial distribution function (RDF) derived from QC examine behaviour phase. A mean absolute error 2.72% obtained compared experimental data. The RDF analysis explains relative volatility increase acetic acid water binary system with propyl acetate solvent. This indicated DES mixture comprising glycerol choline chloride facilitated separation i ‐propanol. interaction between ethyl sulphate pair help 1‐ethyl‐3‐methylimidazolium as IL is stronger than ethanol water, which how improves vapour

Language: Английский

Physicochemical properties of deep eutectic solvent choline chloride: Propionic acid (ChCl/PA DES) and its binary solutions with 1-butanol as cosolvent DOI
Aafia Sheikh, Ariel Hernández, Athar Yaseen Khan

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127217 - 127217

Published: Feb. 1, 2025

Language: Английский

Citations

0
Vapour–liquid equilibrium using quantum chemical molecular dynamics simulation and radial distribution function analysis DOI Open Access
Byoung Chul Kim,

Su Yeong Jeong,

Changhao Jin

et al.

The Canadian Journal of Chemical Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 10, 2024

Abstract Instead of the classical molecular simulation widely implemented for estimating vapour–liquid equilibrium (VLE), a quantum chemical (QC) dynamics was applied to VLE estimation in three typical systems that include deep eutectic solvent (DES) and an ionic liquid (IL). In addition, radial distribution function (RDF) derived from QC examine behaviour phase. A mean absolute error 2.72% obtained compared experimental data. The RDF analysis explains relative volatility increase acetic acid water binary system with propyl acetate solvent. This indicated DES mixture comprising glycerol choline chloride facilitated separation i ‐propanol. interaction between ethyl sulphate pair help 1‐ethyl‐3‐methylimidazolium as IL is stronger than ethanol water, which how improves vapour

Language: Английский

Citations

1