Modeling thermodynamic properties of electrolyte solutions is challenging but needed in various applications. In this work, we probe a recent electrolyte theory that describes details of the charge distribution inside ions. We explore the parameter space of this theory to assess whether it is helpful in engineering calculations. To test the theory, we describe the osmotic coefficients in aqueous solutions of 1-alkyl-3-methylimidazolium halides, ionic liquids that have asymmetric organic cations. These systems have also been described with the aid of two versions of the ePC-SAFT EOS: “ePC-SAFT Revised” and “ePC-SAFT Advanced”. Parameters for both versions have been estimated. The densities of aqueous solutions of the studied ionic liquids were measured at 298.15 K and 101 kPa. We show that the “ePC-SAFT Advanced” version works much better than the “ePC-SAFT Revised” version. The new theory appears to be quite flexible: the description of the osmotic coefficients is not inferior to that from “ePC-SAFT Advanced”. We also test predictions from theory versus computer simulation for a system of charged hard spheres in a dielectric continuum. Our results motivate further development and broader applications of the models based on the theoretical approach employed in this work.

中文翻译：

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模拟 1-烷基-3-甲基咪唑啉卤化物水溶液中的渗透系数：反映离子电结构和 ePC-SAFT 的理论

对电解质溶液的热力学性质进行建模具有挑战性，但在各种应用中都是必需的。在这项工作中，我们探讨了最近的电解质理论，该理论描述了离子内部电荷分布的细节。我们探索该理论的参数空间，以评估它是否对工程计算有帮助。为了检验该理论，我们描述了 1-烷基-3-甲基咪唑卤化物（具有不对称有机阳离子的离子液体）水溶液中的渗透系数。这些系统还借助两个版本的 ePC-SAFT EOS 进行了描述：“ePC-SAFT Revished”和“ePC-SAFT Advanced”。两个版本的参数均已估计。在 298.15 K 和 101 kPa 下测量了所研究的离子液体水溶液的密度。我们表明“ePC-SAFT Advanced”版本比“ePC-SAFT Revied”版本效果更好。新理论看起来相当灵活：渗透系数的描述并不逊色于“ePC-SAFT Advanced”。我们还测试了理论预测与计算机模拟对介电连续体中带电硬球系统的预测。我们的结果促进了基于本工作中采用的理论方法的模型的进一步发展和更广泛的应用。