积分方程理论在疏水相互作用研究中的应用。
The application of the integral equation theory to study the hydrophobic interaction.
机构信息
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
出版信息
J Chem Phys. 2014 Jan 14;140(2):024502. doi: 10.1063/1.4858398.
Abstract
The Wertheim's integral equation theory was tested against newly obtained Monte Carlo computer simulations to describe the potential of mean force between two hydrophobic particles. An excellent agreement was obtained between the theoretical and simulation results. Further, the Wertheim's integral equation theory with polymer Percus-Yevick closure qualitatively correctly (with respect to the experimental data) describes the solvation structure under conditions where the simulation results are difficult to obtain with good enough accuracy.
摘要
温特海姆积分方程理论被用来对抗新获得的蒙特卡罗计算机模拟，以描述两个疏水粒子之间的平均力势能。理论和模拟结果之间得到了极好的一致性。此外，带有聚合物 Percus-Yevick 封闭的温特海姆积分方程理论在难以用足够好的精度获得模拟结果的情况下，对溶剂化结构进行了定性上正确的（相对于实验数据）描述。
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