Coarse-Grained Model of the Dynamics of Electrolyte Solutions
Coarse-Grained Model of the Dynamics of Electrolyte Solutions
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DOI：
10.1021/acs.jpcb.7b04297
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发表时间：
2017-08-31
影响因子：
3.3
通讯作者：
Douglas, Jack F.
中科院分区：
文献类型：
--
作者：
Andreev, Marat;Chremos, Alexandros;Douglas, Jack F.
离子特异性溶剂化在生物化学中具有重要意义，相应地，盐溶液的热力学和动力学也得到了深入的研究。然而，在模拟盐水溶液的动力学和溶解在这些溶液中的聚合物的相关问题中，存在根本的未解决的问题。特别地，实验表明，电解质溶液中水分子的自扩散系数D可以被具有相同化合价的特定盐增强或抑制，其中观察到的变化与控制蛋白质和水溶性聚合物在相同盐溶液中的相对溶解度的霍夫迈斯特系列相关。最近的研究表明，常见的电解质水溶液的原子模型完全不能再现这一基本现象。借鉴在聚合物纳米复合材料领域观察到的类似趋势，我们提出了一个粗粒度的模型，捕获所观察到的趋势，并提供物理洞察盐的热力学和动态性能的电解质溶液的水电解质溶液的影响。
Ion-specific solvation has fundamental implications in biochemistry, and the thermodynamics and dynamics of aqueous salt solutions have correspondingly been investigated intensively. Nonetheless, there are fundamental unresolved issues in modeling the dynamics of aqueous salt solutions and the related problem of polymers dissolved in these solutions. In particular, experiments show that the self diffusion coefficient, D, of water molecules in electrolyte solutions can be either enhanced or suppressed by particular salts having the same valence where the observed changes correlate with the Hofmeister series governing the relative solubility of proteins and water-soluble polymers in the same salt solutions. Recent studies have demonstrated that common atomistic models of aqueous electrolyte solutions completely fail to reproduce this basic phenomenon. Drawing on similar trends observed in the field of polymer nanocomposites, we propose a coarse-grained model of aqueous electrolyte solutions that captures the observed trends and that offers physical insight into the influence of salt on the thermodynamic and dynamic properties of electrolyte solutions.