两亲性溶质在Jagla溶剂中的模拟
Modeling Amphiphilic Solutes in a Jagla Solvent
摘要：
甲醇是一种两亲性溶质，其水溶液具有独特的物理性质。例如，在混合时的体积变化在整个组合物范围内是负的，表明强关联。我们探讨了相应的行为的Jagla溶剂，这已被证明是表现出许多水的异常特性。我们考虑两种模型的两亲性溶质：（i）一个“二聚体”的模型，它由一个疏水性硬球连接到一个Jagla颗粒与永久键，和（ii）一个“单体”的模型，这是一个限制的情况下的二聚体，形成同心重叠的硬球和Jagla颗粒。利用离散分子动力学，我们计算了所得溶液的热力学性质。我们系统地改变了二聚体和单体模型的参数集，并发现可以很容易地再现甲醇水系统的过量体积作为甲醇体积分数的函数的实验行为。我们比较的压力和温度的依赖性的过量体积和过量焓的甲醇-水溶液的实验数据，并发现在大多数情况下定性协议的两个模型。我们还研究了溶质对最大密度温度的影响，发现浓度的影响比实验测量的要大几个数量级。
英文摘要：
Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties. The volume change upon mixing, for example, is negative across the entire composition range, indicating strong association. We explore the corresponding behavior of a Jagla solvent, which has been previously shown to exhibit many of the anomalous properties of water. We consider two models of an amphiphilic solute: (i) a "dimer" model, which consists of one hydrophobic hard sphere linked to a Jagla particle with a permanent bond, and (ii) a "monomer" model, which is a limiting case of the dimer, formed by concentrically overlapping a hard sphere and a Jagla particle. Using discrete molecular dynamics, we calculate the thermodynamic properties of the resulting solutions. We systematically vary the set of parameters of the dimer and monomer models and find that one can readily reproduce the experimental behavior of the excess volume of the methanolwater system as a function of methanol volume fraction. We compare the pressure and temperature dependence of the excess volume and the excess enthalpy of both models with experimental data on methanol-water solutions and find qualitative agreement in most cases. We also investigate the solute effect on the temperature of maximum density and find that the effect of concentration isorders of magnitude stronger than measured experimentally.
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