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Main Title: Henry’s Law Constant of Nitrogen, Oxygen, and Argon in Ternary Aqueous Alcoholic Solvent Mixtures
Author(s): Malviya, Abhigyan
Vrabec, Jadran
Type: Article
Abstract: Henry’s law constant data for nitrogen, oxygen, and argon in the ternary liquid mixture water + methanol + ethanol as well as its pure and binary solvent subsystems are reported. The composition and temperature dependence of the Henry’s law constant of the air components in these solutions is investigated by Monte Carlo simulation. The underlying molecular force field models are based on the modified Lorentz–Berthelot combining rules that contain one binary interaction parameter, which is mainly taken from preceding work. Predictions from the molecular models for the pure and binary solutions are convincingly compared to experimental literature data, where available. This finding gives confidence that the Henry’s law constant for the ternary solution is predicted appropriately. On the basis of an extensive molecular simulation data set, correlations are established for the Henry’s law constant between 274.15 and 473.15 K.
Subject(s): alcohols
Henry's law
Monte Carlo simulation
molecular simulation
Issue Date: 12-Aug-2019
Date Available: 27-Apr-2020
Language Code: en
DDC Class: 541 Physikalische Chemie
Sponsor/Funder: BMBF, 01IH16008, TaLPas: Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation
Journal Title: Journal of Chemical and Engineering Data
Publisher: American Chemical Society (ACS)
Volume: 65
Issue: 3
Publisher DOI: 10.1021/acs.jced.9b00571
Page Start: 1189
Page End: 1196
EISSN: 1520-5134
ISSN: 0021-9568
TU Affiliation(s): Fak. 3 Prozesswissenschaften » Inst. Prozess- und Verfahrenstechnik » FG Thermodynamik und Thermische Verfahrenstechnik
Appears in Collections:Technische Universität Berlin » Publications

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