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Arabian Journal for Science and Engineering

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29.05.2019 | Research Article - Chemical Engineering

A Molecular Dynamics Simulation Probe of the Solubility Parameters of Supercritical Water and Methanol

verfasst von: Hassan Alasiri

Erschienen in: Arabian Journal for Science and Engineering | Ausgabe 12/2019

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Abstract

Solubility parameters of supercritical water and methanol were probed by using molecular dynamics simulation. The computed solubility parameters agree well with the theoretical values for different temperatures and pressures within the supercritical region. The results show that the solubility parameter decreases with increasing temperature and increases with increasing the pressure. The polarity of the system increases at higher temperatures; therefore, the degree of molecular aggregation increases. Raising the pressure of the system reduces the degree of aggregation between molecules and increases the solubility parameter of the system.

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Titel: A Molecular Dynamics Simulation Probe of the Solubility Parameters of Supercritical Water and Methanol
verfasst von: Hassan Alasiri
Publikationsdatum: 29.05.2019
Verlag: Springer Berlin Heidelberg
Erschienen in: Arabian Journal for Science and Engineering / Ausgabe 12/2019
Print ISSN: 2193-567X
Elektronische ISSN: 2191-4281
DOI: https://doi.org/10.1007/s13369-019-03957-w

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