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Ionic mobilities of Na+ and Cl− at 25°C as a function of Ewald sum parameter: a comparative molecular dynamics simulation study
Molecular Simulation ( IF 1.9 ) Pub Date : 2019-11-26 , DOI: 10.1080/08927022.2019.1696966
Song Hi Lee 1
Affiliation  

ABSTRACT We present the result of molecular dynamics (MD) simulations to calculate the ionic mobilities μ of Na+ and Cl− ions in SPC/E water at 25°C using reaction field correction, simple truncation, and Ewald sums employing the Gear’s fifth order predictor–corrector and velocity Verlet algorithms. The static and dynamic properties of the Na+-water and Cl−-water systems are analysed and compared in terms of energetics, radial distribution functions, hydration numbers, residence times, and water diffusion to explain the behaviour of the ionic mobilities μ of Na+ and Cl− obtained from our MD simulations.

中文翻译:

25°C 下 Na+ 和 Cl- 的离子迁移率作为 Ewald 总和参数的函数:比较分子动力学模拟研究

摘要 我们展示了分子动力学 (MD) 模拟的结果,以使用反应场校正、简单截断和使用 Gear 五阶预测器的 Ewald 和来计算 25°C SPC/E 水中 Na+ 和 Cl- 离子的离子迁移率 μ –校正器和速度 Verlet 算法。从能量学、径向分布函数、水合数、停留时间和水扩散方面分析和比较 Na+-水和 Cl-水系统的静态和动态特性,以解释 Na+和 Cl-水的离子迁移率 μ 的行为。 Cl− 从我们的 MD 模拟中获得。
更新日期:2019-11-26
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