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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Low-Density Expansion of the Solution of Mean Spherical Approximation for Ion-Dipole Mixtures
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Low-Density Expansion of the Solution of Mean Spherical Approximation for Ion-Dipole Mixtures

机译：离子偶极子混合物的平均球面近似解的低密度展开

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摘要

A low-density expansion of the solution of the mean spherical approximation (MSA) for ion-dipole mixtures in the semi-restricted case (with equal size hard sphere cations and anions and different size hard sphere dipoles) is proosed. From the expansion, the explicit approximations of the three energy parameters (b_0, b_1, b_2) and the thermodynamic properties are obtained. A reasonable explanation is offered as to why the dielectric constant of the vacuum cannot be used in the long-range term in the successful EOSs for real electrolytes solutions, although the dipolar solvent is treated as explicit molecule in the models. The energy of the solvation and the relationship between the primitive model (PM) and the nonprimitive model (NPM) are discussed in some limit cases. Comparisons of our approximation with the molecular simulation are also carried out. An EOS with rather simple expressions based on the expansion is applied to the calculations of activity coefficients, osmotic coefficients, and densities of the sodium chloride aqueous slutions.
机译：提出了在半受限情况下（具有相同大小的硬球阳离子和阴离子以及不同大小的硬球偶极子）的离子-偶极子混合物的平均球面近似（MSA）解的低密度扩展。通过扩展，获得了三个能量参数（b_0，b_1，b_2）和热力学性质的显式近似。尽管在模型中将偶极溶剂视为显式分子，但对于成功的EOS中为什么不能长期使用真空的介电常数进行了合理的解释。在某些极限情况下，讨论了溶剂化的能量以及原始模型（PM）和非原始模型（NPM）之间的关系。还进行了我们的近似与分子模拟的比较。具有基于膨胀的相当简单表达式的EOS被用于计算氯化钠水溶液的活度系数，渗透系数和密度。

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