Specific salt effects on poly(ethylene oxide) electrolyte solutions
Specific salt effects on poly(ethylene oxide) electrolyte solutions
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DOI：
10.1021/ma1027752
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发表时间：
2011-02
期刊：
影响因子：
5.5
通讯作者：
Chun-Lai Ren;Wen-de Tian;I. Szleifer;Y. Ma
中科院分区：
文献类型：
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作者：
Chun-Lai Ren;Wen-de Tian;I. Szleifer;Y. Ma
探讨电解质溶液中特殊盐效应的机理是一个古老而又有吸引力的课题。人们逐渐认识到分子水平上的竞争起着重要的作用。为了包含尽可能多的分子细节，我们将联合收割机分子动力学（MD）模拟与分子理论相结合，研究了在聚环氧乙烷（PEO）溶液中加入一价盐时的特定盐效应。从MD模拟获得的径向分布函数提供了不同组分的微观结构以及各种物质之间的相互作用。在此基础上，我们建立了具有四个假设的分子理论：（1）离子沿着于第一壳层中的结合水作为一个单一的实体，（2）不同物种间的短程相互作用被模拟为氢键相互作用，（3）水合离子为氢键提供给体/受体的能力由电荷密度决定，（4）离子间的短程相互作用被模拟为氢键相互作用。（4）接触离子对的研究。
Exploring the mechanism of specific salt effects in electrolyte solutions is an old and attractive subject. It has been gradually realized that the competition at the molecular level plays an important role. Aiming to include molecular details as many as possible, we combine molecular dynamics (MD) simulations with a molecular theory to study specific salt effects on poly(ethylene oxide) (PEO) solutions with the addition of monovalent salt. Radial distribution functions obtained from MD simulations provide microscopic structures of different components as well as interactions between various species. On the basis of these interactions, we construct the molecular theory with four assumptions: (1) an ion along with bound water in the first shell works as a single entity; (2) short-ranged interactions among various species are modeled as hydrogen-bonding interactions; (3) the ability of a hydrated ion to provide donors/acceptors for hydrogen bonding is governed by the charge density; (4) contact ion pairs ar...