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

被引：0
作者：
Hassan Alasiri
机构：
[1] King Fahd University of Petroleum and Minerals,Chemical Engineering Department
[2] King Fahd University of Petroleum and Minerals,Center for Refining and Petrochemicals
来源：
Arabian Journal for Science and Engineering | 2019年 / 44卷
关键词：
Supercritical fluid; Solubility parameter; Molecular dynamics simulation; Methanol; Water;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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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页码：9911 / 9917
页数：6
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