Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos 62210, México.
J Chem Phys. 2012 Jan 7;136(1):014502. doi: 10.1063/1.3673780.
A study of the solvation of HgCl(2) including ab initio aggregates of up to 24 water molecules and the results of extensive Monte Carlo simulations for the liquid phase using MP2-derived interaction potentials is presented. The interaction potentials are flexible, polarizable, and include non-additive effects. We conclude that a cluster description of the solvation mechanism is limited when compared to the condensed phase. The molecular image derived from the MC simulations is peculiar. It resembles that of a hydrophobic solute, which explains the rather easy passage of this neutral molecule through the cell membrane; however, it also shows an intermittent binding of one, two, or three water molecules to HgCl(2) in the fashion of a hydrophilic solute.
本文研究了 HgCl(2) 的溶剂化作用，包括多达 24 个水分子的从头算聚集体，以及使用 MP2 衍生的相互作用势对液相进行的广泛 Monte Carlo 模拟的结果。所提出的相互作用势是灵活的、极化的，并且包括非加和效应。我们得出结论，与凝聚相相比，溶剂化机制的簇描述是有限的。从 MC 模拟中得出的分子图像是特殊的。它类似于疏水分子，这解释了这种中性分子很容易穿过细胞膜；然而，它也显示出一个或两个水分子间歇性地与 HgCl(2)结合，就像亲水分子一样。
