水-二甲基亚砜液体混合物的表观摩尔体积反常。分子动力学计算机模拟
Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations
摘要：
采用等压-等温（NPT）分子动力学计算机模拟方法，研究了不同温度下液态水-DMSO混合物的密度与组成的关系。考虑DMSO分子的不可极化半柔性P1和P2模型与TIP 4P-2005水模型的组合。报告了该物种的过量混合体积和表观摩尔体积。我们已经确定，混合物的P1-TIP 4P-2005模型提供了一个非常好的描述的位置的最小表观摩尔体积的DMSO物种指示的异常。最重要的是，与P2-TIP 4P-2005模型相比，该模型正确捕获了疏水效应存在的温度区间。
英文摘要：
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model.
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