期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 131, 期 -, 页码 158-162出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2006.08.052
关键词
aqueous mixtures; water-alcohol mixtures; primitive models; pseudo-hard body fluids; excess mixing properties; Partial molar quantities
Molecular simulations on water-methanol mixtures were performed over the entire concentration range using primitive models that descend from realistic molecular models of both compounds. Since the primitive models reproduce, even semi-quantitatively, the structure of the pure compounds, the primary goal was to examine what thermodynamic features they are able to capture. Comparison of simulation data shows that the primitive and realistic models yield, qualitatively, the same behavior and that both fail to produce a minimum of the partial molar volume of methanol at low concentrations. Reasons for this failure along with details on the relation between specific intermolecular interactions and observed phenomena are discussed. (C) 2006 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据