Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.
Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.
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DOI：
10.1063/1.4858392
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发表时间：
2014-01
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影响因子：
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通讯作者：
Steffen Reiser;Stephan Deublein;J. Vrabec;Hans Hasse
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文献类型：
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作者：
Steffen Reiser;Stephan Deublein;J. Vrabec;Hans Hasse
用分子模拟的方法确定了含碱和卤化物离子水溶液的热力学性质。下列离子进行了研究:李(+),钠(+)、K (+), Rb (+), Cs (+), F (-), Cl (-), Br(-),我(-)。所使用的离子力场由一个Lennard-Jones （LJ）点和一个同心点电荷组成，大小为±1 e。SPC/ e模型用于水。离子模型的LJ大小参数取自Deublein等人[J]。化学。物理学报，136,084501(2012)]，而LJ能量参数是根据水溶液中碱阳离子和卤化物阴离子的实验自扩散系数数据以及水在离子周围径向分布函数的第一个最大值的位置确定的。在这些力场参数的基础上，预测了离子周围水分子的电导率、水化动力学和水化焓。考虑到盐度范围很广，本研究在293.15和298.15 K的温度和1 bar的压力下进行。
Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li(+), Na(+), K(+), Rb(+), Cs(+), F(-), Cl(-), Br(-), and I(-). The employed ion force fields consist of one Lennard-Jones (LJ) site and one concentric point charge with a magnitude of ±1 e. The SPC/E model is used for water. The LJ size parameter of the ion models is taken from Deublein et al. [J. Chem. Phys. 136, 084501 (2012)], while the LJ energy parameter is determined in the present study based on experimental self-diffusion coefficient data of the alkali cations and the halide anions in aqueous solutions as well as the position of the first maximum of the radial distribution function of water around the ions. On the basis of these force field parameters, the electric conductivity, the hydration dynamics of water molecules around the ions, and the enthalpy of hydration is predicted. Considering a wide range of salinity, this study is conducted at temperatures of 293.15 and 298.15 K and a pressure of 1 bar.