Effective solvent mediated potentials of Na+ and Cl- ions in aqueous solution: temperature dependence.
Effective solvent mediated potentials of Na+ and Cl- ions in aqueous solution: temperature dependence.
复制标题
水溶液中 Na 和 Cl 离子的有效溶剂介导电势：温度依赖性。
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
A. Lyubartsev
中科院分区：
文献类型：
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作者：
A. Mirzoev;A. Lyubartsev
计算了水溶液中 Na(+) 和 Cl(-) 离子的有效溶剂介导电势（0 至 100 °C 的广泛温度范围）。使用逆蒙特卡罗方法根据离子和显式水分子的 50 ns 分子动力学模拟中计算的离子-离子径向分布函数确定了电势。我们进一步将有效电势分为短程部分和静电长程部分，由具有一定介电常数的库仑电势表示。我们调整介电常数的值，以提供较远距离处短程电势的最快可能衰减。获得的介电常数与温度的关系很好地符合实验数据。我们还表明，有效电势对温度的最大依赖性可归因于与温度相关的介电常数。
The effective solvent-mediated potentials for Na(+) and Cl(-) ions in aqueous solution were calculated in a wide range of temperatures from 0 to 100 °C. The potentials have been determined using the inverse Monte Carlo approach, from the ion-ion radial distribution functions computed in 50 ns molecular dynamics simulations of ions and explicit water molecules. We further separated the effective potentials into a short-range part and an electrostatic long-range part represented by a coulombic potential with some dielectric permittivity. We adjusted the value of the dielectric permittivity to provide the fastest possible decay of the short-range potentials at larger distances. The obtained temperature dependence of the dielectric permittivity follows well the experimental data. We show also that the largest part of the temperature dependence of the effective potentials can be attributed to the temperature-dependent dielectric permittivity.
DOI：
10.1021/jp810440c
发表时间：
2009-04-02
期刊：
The journal of physical chemistry. B
影响因子：
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作者：
Izvekov S;Voth GA
通讯作者：
Voth GA