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用平均球近似理论、微扰理论和UNIFAC基团贡献方法分别考虑离子之间的长程静电作用、离子与溶剂之间的中程静电作用以及所有粒子之间的短程作用,本文提出了一种新的分子热力学模型,可用于离子液体溶液中溶剂活度系数的计算.通过对含烷基咪唑磷酸酯类离子液体与水、甲醇或乙醇组成的9个二元体系的饱和蒸汽压数据进行关联,获得了相关的模型参数,即溶剂的分子直径和基团之间的交互作用能参数.溶剂活度系数及饱和蒸汽压的计算结果与实验值的平均偏差为1.40%,符合良好,因此本模型可望用于含离子液体体系汽液相平衡的预测.
Using the mean sphere approximation theory, the perturbation theory and the UNIFAC group contribution method, we consider the long-range electrostatic interaction between ions, the mid-range electrostatic interaction between ions and solvent, and the short-range interaction between all particles. In this paper, Molecular thermodynamic model can be used to calculate the solvent activity coefficient in the ionic liquid solution.By correlating the saturated vapor pressure data of 9 binary systems composed of alkyl imidazole phosphate ionic liquid with water, methanol or ethanol, The relevant model parameters were obtained, namely the molecular diameter of the solvent and the interaction parameters between the groups.The average deviation of the calculated values of the solvent activity coefficient and the saturated vapor pressure from the experimental values was 1.40%, which is in good agreement with the experimental data It is expected to be used to predict the vapor-liquid equilibrium of ionic liquids.