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arXiv 1508.01971cond-mat.soft
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氯化钠,NaCl /ε:新力场

Sodium Chloride, NaCl/ε : New Force Field

Raul Fuentes-Azcatl, Marcia C. Barbosa

摘要:

提出了一种新的氯化钠计算模型NaCl/ε。这里用于描述NaCl的力场是基于一组涉及Lennard-Jones(LJ)和库仑力的径向粒子-粒子对势。通过对晶体密度、盐与水的混合物稀溶液密度和介电常数的拟合,得到了晶体密度的参数化表达式。我们的模型显示出良好的协议与实验值的密度和表面张力的纯系统的密度,粘度,扩散,和介电常数的混合物与水在各种摩尔浓度。NaCl/ε和水TIP 4P/ε模型为研究电解质溶液提供了一个很好的近似。

英文摘要:

A new computational model for Sodium Chloride, the NaCl/ε, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and Coulombic forces. The parameterization is obtained fitting the density of the crystal and the density and the dielectric constant of the mixture of salt with water at diluted solution. Our model shows good agreement with the experimental values for the density and surface tension for the pure system and for the density, the viscosity, the diffusion, and the dielectric constant for the mixture with water at various molal concentrations. The NaCl/ε together with the water TIP4P/ε model provide a good approximation for studying electrolyte solutions.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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