基于微扰理论和平均球近似的强电解质水溶液分子热力学模型

用平均球近似处理离子-离子间的静电相互作用,用微扰理论处理电解质溶液中各种粒子间的其他相互作用,建立了一个强电解质水溶液的分子热力学模型。该模型将阳离子直径作为唯一的可调参数,对52种1-1、1-2、2-1、2-2型强电解质水溶液离子的平均活度系数进行了关联,与现有模型比较,该模型形式相对简单,具有很好的适用性和满意的计算精度。

MOLECULAR THERMODYNAMIC MODEL FOR STRONG ELECTROLYTE AQUEOUS SOLUTION BASED ON PERTURBATION THEORY AND MEAN SPHERICAL APPROXIMATION

A molecular thermodynamic model for the calculation of ionic mean activity coefficients in electrolyte aqueous solution is developed by treating the ion - ion electrostatic interactions with mean spherical approximation (MSA) of all particles in the solution and other interactions with perturbation theory, respectively. Only the soft diameters of cations are correlated as the adjustable parameters in this model. The mean ionic activity coefficient data of 52 electrolyte (1-1,1-2,2-1 and 2-2 types) aqueous systems are correlated. Compared with other models, this model is rather simple and applicable and the calculation accuracy is satisfactory as well.