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首页> 外文期刊>Journal of Molecular Liquids >The formation of a cavity in water: Changes of water distribution and prediction of the excess chemical potential of a hard-sphere solute under increasing pressure
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The formation of a cavity in water: Changes of water distribution and prediction of the excess chemical potential of a hard-sphere solute under increasing pressure

机译：水中空腔的形成：水分布的变化和硬球溶质在增加压力下的过量化学势的预测

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This work deals with the formation of a spherical cavity in water along the isotherm at 298 K. A striking effect of increasing pressure was found on the radial distribution functions obtained by Monte Carlo simulations, with significantly different behaviors observed when increasing the cavity radius at 8000 atm and 1 atm. At a fixed cavity radius, a pressure increase up to 10,000 atm leads to increased hydration structure. At a constant high pressure, structure is maintained even increasing the cavity radius, while it is lost at atmospheric pressure. Particular focus is on the value at contact G(r), the central quantity in Scaled Particle Theory that is related to the derivative with respect to the radius of the work required to form the cavity. Within the limit of very small radii, exact conditions were applied to these two quantities. This allowed us to readily determine, at any pressure along the isotherm, the parameters of a simple model used to compute the excess chemical potential associated with the hydration of a hard sphere. This was made possible thanks to heuristic models used to describe how the number density of water changes along the isotherm and how the second moment of water distribution depends on the first moment. Use was also made of additional information on a cavity of molecular size. Apart from the dependence on pressure of hydrophobic solvation, this work also concerns calculation of the so-called cavitation contribution to the free energy of solvation when this is computed within implicit solvent models. (c) 2016 Elsevier B.V. All rights reserved.
机译：这项工作涉及在298 K等温线在水中形成球形空腔的问题。发现压力增加的显着影响是通过Monte Carlo模拟获得的径向分布函数，当在8000 K处增大空腔半径时，观察到明显不同的行为。 atm和1 atm。在固定的腔半径下，压力增加到10,000 atm会导致水化结构增加。在恒定的高压下，即使增大腔半径，结构也得以保持，而在大气压下会丢失。特别要注意的是接触点G（r）上的值，这是比例粒子理论中的中心量，与形成腔所需的功半径有关的导数有关。在非常小的半径范围内，将精确的条件应用于这两个量。这使我们能够轻松地在等温线的任何压力下确定简单模型的参数，该简单模型用于计算与硬球水合作用相关的过量化学势。这得益于用来描述等温线中水的数量密度如何变化以及水分配的第二时刻如何取决于第一时刻的启发式模型。还使用了分子大小空腔上的其他信息。除了依赖于疏水溶剂化的压力外，这项工作还涉及计算在隐式溶剂模型中计算时对溶剂化自由能的所谓空化作用。 （c）2016 Elsevier B.V.保留所有权利。

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