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Main Title: Henry’s Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation
Author(s): Linnemann, Matthias
Nikolaychuk, Pavel Anatolyevich
Muñoz-Muñoz, Y. Mauricio
Baumhögger, Elmar
Vrabec, Jadran
Type: Article
Abstract: Henry’s law constant data for the noble gases helium, neon, argon, krypton, xenon, and radon in the pure solvents water, methanol, ethanol, and propan-2-ol are predicted over a wide temperature range by molecular simulation. Furthermore, gas solubility measurements are carried out for neon, krypton, and xenon in propan-2-ol, yielding experimental Henry’s law constant values that are employed, together with data from the literature, to evaluate present simulation results. Suitable molecular force field models are identified for each binary system, and new models for helium and neon are presented. By examining the entire set of binary systems, a characteristic trend of the solubility behavior concerning the molecular size of the solutes and solvents is identified. The present work contributes consistent Henry’s law constant data for 24 binary solute–solvent pairs over the entire relevant temperature range and improves the database considerably.
Subject(s): Henry's law
noble gas
molecular simulation
Issue Date: 7-Oct-2019
Date Available: 27-Apr-2020
Is Part Of: 10.14279/depositonce-9842
Language Code: en
DDC Class: 660 Chemische Verfahrenstechnik
Journal Title: Journal of Chemical and Engineering Data
Publisher: American Chemical Society (ACS)
Volume: 65
Issue: 3
Publisher DOI: 10.1021/acs.jced.9b00565
Page Start: 1180
Page End: 1188
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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