This work presents an association-based activity coefficient model that explicitly considers the solution nonideality due to associations among ions and solvent species. Built upon the electrolyte nonrandom two-liquid (eNRTL) model, the model greatly improves the accuracy of eNRTL model for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density. The model successfully correlates mean ionic activity coefficients of 46 aqueous single-salt systems from 10 cations and 5 anions at 298.15 K up to their solubility limits. With the ion-specific association parameters identified, the model accurately predicts activity and osmotic coefficients for aqueous mixed-salt systems at 298.15 K. The temperature dependence of the model results has also been examined at 273–373 K. With superior accuracy over a wide range of concentration and temperature, the model represents a major advancement over eNRTL model and has a great potential to be a next-generation model for electrolyte solutions.

中文翻译：

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基于关联的电解质溶液活度系数模型

这项工作提出了一个基于关联的活动系数模型，该模型明确考虑了由于离子和溶剂种类之间的关联而导致的溶液非理想性。该模型建立在电解质非随机二液 (eNRTL) 模型的基础上，由于存在具有高表面电荷密度的离子物质，极大地提高了 eNRTL 模型对强缔合电解质溶液的准确性。该模型成功地将 10 个阳离子和 5 个阴离子在 298.15 K 下的 46 个水性单盐体系的平均离子活度系数关联到它们的溶解度极限。确定离子特异性关联参数后，该模型准确预测了 298.15 K 水性混合盐系统的活性和渗透系数。模型结果的温度依赖性也在 273-373 K 进行了检查。