Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, Virginia 22904, USA.
J Chem Phys. 2011 Jun 21;134(23):234509. doi: 10.1063/1.3602217.
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found.
积分方程理论被应用于水的粗粒化模型，以研究疏水溶质之间的平均力势能。该理论与甲烷-甲烷和富勒烯-富勒烯在水中的平均力势能的可用模拟数据吻合良好；平均力势能也被分解为熵和焓贡献。模式耦合理论被用来计算水的自扩散系数以及稀疏水溶质的扩散系数；与分子动力学模拟结果吻合良好。
