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首页> 外文期刊>The Journal of Chemical Physics >From dimer to condensed phases at extreme conditions:Accurate predictions of the properties of water by a Gaussian charge polarizable model
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From dimer to condensed phases at extreme conditions:Accurate predictions of the properties of water by a Gaussian charge polarizable model

机译：在极端条件下从二聚体到凝聚相：通过高斯电荷极化模型精确预测水的性质

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摘要

Water exhibits many unusual properties that are essential for the existence of life.Water completely changes its character from ambient to supercritical conditions in a way that makes it possible to sustain life at extreme conditions,leading to conjectures that life may have originated in deep-sea vents.Molecular simulation can be very useful in exploring biological and chemical systems,particularly at extreme conditions for which experiments are either difficult or impossible;however this scenario entails an accurate molecular model for water applicable over a wide range of state conditions.Here,we present a Gaussian charge polarizable model (GCPM) based on the model developed earlier by Chialvo and Cummings [Fluid Phase Equilib.150,73 (1998)] which is,to our knowledge,the first that satisfies the water monomer and dimer properties,and simultaneously yields very accurate predictions of dielectric,structural,vapor-liquid equilibria,and transport properties,over the entire fluid range.This model would be appropriate for simulating biological and chemical systems at both ambient and extreme conditions.The particularity of the GCPM model is the use of Gaussian distributions instead of points to represent the partial charges on the water molecules.These charge distributions combined with a dipole polarizability and a Buckingham exp-6 potential are found to play a crucial role for the successful and simultaneous predictions of a variety of water properties.This work not only aims at presenting an accurate model for water,but also at proposing strategies to develop classical accurate models for the predictions of structural,dynamic,and thermodynamic properties.
机译：水展现出许多生命生存所必需的非同寻常的特性。水将其特征从周围环境完全转变为超临界条件，从而有可能在极端条件下维持生命，从而导致人们推测生命可能起源于深海分子模拟对于探索生物和化学系统非常有用，特别是在极端条件下，这些条件很难或不可能进行实验;但是，这种情况下需要一个适用于各种状态条件的精确的水分子模型。根据Chialvo和Cummings早先开发的模型，提出了一种高斯电荷极化模型（GCPM）[Fluid Phase Equilib.150,73（1998）]，据我们所知，这是第一个满足水单体和二聚体性质的模型，并且同时可以在整个流体范围内非常准确地预测介电，结构，气液平衡和传输特性。他的模型适用于在环境和极端条件下模拟生物和化学系统。GCPM模型的特殊之处在于使用高斯分布代替点来表示水分子上的部分电荷。这些电荷分布与偶极子相结合发现极化率和白金汉exp-6电位对于成功并同时预测各种水性质起着至关重要的作用。这项工作不仅旨在提供精确的水模型，而且还提出了发展经典水模型的策略。预测结构，动力学和热力学性质的模型。

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