首页> 外文会议>International conference on nanochannels, microchannels and minichannels;ICNMM2009 >MOLECULAR-DYNAMIC SIMULATIONS ON AQUEOUS SOLUTIONS CONFINED BETWEEN UNIFORMLY CHARGED HYDROPHOBIC PLATES
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MOLECULAR-DYNAMIC SIMULATIONS ON AQUEOUS SOLUTIONS CONFINED BETWEEN UNIFORMLY CHARGED HYDROPHOBIC PLATES

机译:均匀带电疏水性板之间水溶液的分子动力学模拟

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In this paper, we present the numerical study on the properties of aqueous solution confined between uniformly charged hydrophobic plates using the molecular-dynamic simulations. Two kinds of aqueous solutions used in our study are aqueous sodium and aqueous chloride. The SPC/E model and combination of quaternion coordinates with Euler angles are used to model the water molecules and constraint the structure of water molecules, respectively. The hydrophobic plates are separated by 2.6 nm and the space contains 680 water molecules and 20 ions. The charge density on each surface of the plate is the same with each other and satisfies the charge-neutralization criterion over the whole domain. We employed the modified Ewald summation for the uniformly charged surface PPPM method (particle-particle-particle-mesh) to compute the long-range interactions. The static and dynamic properties of solvent and ions are computed. We also compare our results with those provided by solving the Poisson-Boltzmann equation.
机译:本文介绍了使用分子动态模拟均匀带电疏水板间局限性的水溶液性质的数值研究。我们研究中使用的两种水溶液是钠水溶液和氯化物水溶液。 SPC / E模型和具有欧拉角度的四元坐标组合用于模拟水分子并限制水分子的结构。疏水板分离2.6nm,空间含有680个水分子和20离子。板的每个表面上的电荷密度彼此相同,并满足整个结构域的电荷中和标准。我们使用修改的Ewald求和均匀的带状表面PPPM方法(粒子粒子 - 粒子 - 网格)来计算远程相互作用。计算溶剂和离子的静态和动态性质。我们还将结果与通过解决Poisson-Boltzmann方程提供的结果进行比较。

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