乙腈和甲醇在水中扩散系数和取向弛豫时间的压力依赖性：DRISM/模式耦合研究
Pressure dependence of diffusion coefficient and orientational relaxation time for acetonitrile and methanol in water: DRISM/mode-coupling study
摘要：
本文介绍了基于参考相互作用位点模型/模式耦合理论的分子液体动力学的理论描述和数值计算结果。它们包括无限稀释的乙腈和甲醇在水中的平移扩散系数和取向弛豫时间的温度-压力（密度）依赖性。异常的行为，即增加流动性与密度，观察到的取向弛豫时间的甲醇，而乙腈没有显示出任何偏离通常。这种效应与最近的MD模拟数据和实验测量结果定性一致，这告诉我们，提出的理论是一个很好的候选人，从微观的角度来解释这种异常，并与连接到分子的结构。
英文摘要：
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of the translational diffusion coefficients and orientational relaxation times for acetonitrile and methanol in water at infinite dilution. Anomalous behavior, i.e. the increase in mobility with density, is observed for the orientational relaxation time of methanol, while acetonitrile does not show any deviations from the usual. This effect is in qualitative agreement with the recent data of MD simulation and with experimental measurements, which tells us that presented theory is a good candidate to explain such kind of anomalies from the microscopical point of view and with the connection to the structure of the molecules.
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