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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Charge separation process in water clusters containing HCl. Molecular dynamics study using semiempirical Hamiltonians
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Charge separation process in water clusters containing HCl. Molecular dynamics study using semiempirical Hamiltonians

机译：含HCl的水团簇中的电荷分离过程。使用半经验哈密顿量的分子动力学研究

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摘要

The acid dissociation of HCl in water clusters was studied using the PM3-MAIS model in a direct molecular dynamic simulations framework. Several trajectories for each cluster size were computed to improve the sampling on the potential energy surface and to increase the statistical significance of our study. We have analyzed the emergence of well-defined hydration structures around the ions and the effect they have on the charge separation process. Surface and bulk solvation situations are examined for both ions in terms of the competing circumstances for water molecules in the cluster. Our results show that the prevailing situation in all these clusters is a water mediated interaction between the ions. This situation is related to the significant interplay of several factors such as charge transfer occurring between the ions and their first hydration shells. Our results show that no significant charge redistribution occurs during the EigenZundel transformation.
机译：在直接分子动力学模拟框架中，使用PM3-MAIS模型研究了水簇中HCl的酸解离。计算了每个簇大小的几个轨迹，以改善势能面上的采样并增加我们研究的统计意义。我们已经分析了围绕离子形成的水合结构的定义及其对电荷分离过程的影响。根据簇中水分子的竞争情况，检查了两种离子的表面和整体溶剂化情况。我们的结果表明，所有这些簇中普遍存在的情况是离子之间的水介导相互作用。这种情况与几个因素之间的显着相互作用有关，例如在离子与其第一水合壳之间发生电荷转移。我们的结果表明，在EigenZundel变换过程中没有发生明显的电荷重新分布。

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