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Monte Carlo study of mixed electrolytes in the primitive model

机译:原始模型中混合电解质的蒙特卡罗研究

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Canonical Monte Carlo results are presented for mixtures of primitive model electrolytes with a common ion. Both symmetric mixtures, where the ions differ only in size, and charge asymmetric mixtures were studied for ionic strengths ranging from 0.003 to 1.0 M. The hypernetted chain (HNC) equation theory and the simple ‘‘exponential’’ (EXP) approximation are both applied to the same electrolyte models. The electrolyte mixing coefficientsw0andw1were calculated from osmotic coefficients. Comparison with Monte Carlo data indicates that the HNC equation yields accurate predictions for the zeroth mixing coefficientw0, while the simple EXP approximation yields qualitatively correct results. The Monte Carlo results for the first mixing coefficient,w1, are not precise enough to allow a quantitative comparison with other theories. However, a strong concentration dependence ofw1for dilute solutions, found previously for the nonprimitive models in the HNC approximation, is confirmed by the Monte Carlo results.
机译:给出了原始模型电解质与普通离子混合物的典型蒙特卡罗结果。研究了离子大小仅不同的对称混合物和电荷不对称混合物,离子强度范围为0.003至1.0 M。超网链 (HNC) 方程理论和简单的“指数”(EXP) 近似都应用于相同的电解质模型。电解质混合系数sw0andw1由渗透系数计算得出。与蒙特卡洛数据的比较表明,HNC方程对第零混合系数w0产生了准确的预测,而简单的EXP近似产生了定性正确的结果。第一个混合系数 w1 的蒙特卡罗结果不够精确,无法与其他理论进行定量比较。然而,蒙特卡洛结果证实了先前在HNC近似中为非原始模型发现的稀溶液的w1的强浓度依赖性。

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