疏水相互作用统计力学理论的直接数值检验
Direct Numerical Test of the Statistical Mechanical Theory of Hydrophobic Interactions
摘要：
这项工作测试的统计力学理论的疏水相互作用，隔离的后果排除体积相互作用，并获得B2为这些目的。腔的方法，是特别适合于研究原子大小的硬球在液态水之间的疏水相互作用的开发和应用到测试方面的普拉特-钱德勒（PC）的理论，还没有被测试。Ar大小的硬球在水中的接触疏水相互作用显着更有吸引力比PC理论预测。在300 K < T <360 K的温度范围内，渗透第二维里系数的相应结果是有吸引力的（B2 <0），并且随着温度的升高（Δ B2/Δ T < 0）更有吸引力。这些信息以前没有，但对于疏水相互作用的分子尺度统计力学理论的发展是必不可少的，特别是对于更好地定义与溶质相关的分子间相互作用的作用。
英文摘要：
This work tests the statistical mechanical theory of hydrophobic interactions, isolates consequences of excluded volume interactions, and obtains B2 for those purposes. Cavity methods that are particularly appropriate for study of hydrophobic interactions between atomic-size hard spheres in liquid water are developed and applied to test aspects of the Pratt-Chandler (PC) theory that have not been tested. Contact hydrophobic interactions between Ar-size hard-spheres in water are significantly more attractive than predicted by the PC theory. The corresponding results for the osmotic second virial coefficient are attractive (B2 <0), and more attractive with increasing temperature (Delta B2/Delta T < 0) in the temperature range 300K < T < 360K. This information has not been available previously, but is essential for development of the molecular-scale statistical mechanical theory of hydrophobic interactions, particularly for better definition of the role of attractive intermolecular interactions associated with the solutes.
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