基团贡献格子流体模型的构建及应用.pdfVIP

基团贡献格子流体模型的构建及应用 1 许笑春，彭昌军 ，刘洪来 (华东理工大学化学系，上海200237) 摘要：在先期的工作中，我们已开发了一个新的格子流体模型，该模型已被成功应用于实际 小分子系统、高分子系统和离子液体系统，发现建立的模型能很好地描述纯物质的pVT 关 系、二元混合物的汽－液平衡和气体的溶解度等热力学性质。为了使模型具备预测功能，本 文在此模型基础上，构建了一个基团贡献格子流体状态方程，通过可靠的实验数据，得到了 不同基团的模型参数。结果显示，建立的基团贡献格子流体状态方程不仅能满意预测纯物质 的饱和蒸气压和饱和液体密度等热力学性质，而且可以预测二元混合物的汽液平衡，表明该 方程具有较强的预测能力。同时，我们也将建立的基团贡献格子流体状态方程用于预测离子 液体系统的热力学性质，如纯离子液体的p VT 关系、气体在离子液体中的溶解度和含离子 液体二元混合物的汽液平衡等，效果令人满意。 关键词：格子流体模型；基团贡献；离子液体；热力学性质 Development and Application of Group Contribution Lattice Fluid Model 1 Xiaochun Xu, Changjun Peng , Honglai Liu Department of Chemistry, East China University of Science and Technology, Shanghai 200237 Abstract: In previous work, we have developed a new lattice fluid model, which is successfully applied to normal fluid systems, polymer solutions and ionic fluid systems. And the resulting equation of state shows good performance in describing thermodynamic properties, such as pVT of pure fluids, vapor-liquid equilibria of mixtures, and gas solubility etc. Based on this model, a group contribution lattice fluid (GCLF) model having the predictive capability is developed. The group characteristic parameters are obtained by correlation of experiment data. The proposed model not only successfully describes vapor pressure and saturated liquid volume of pure normal fluids, but also shows reasonable prediction of vapor-liquid equilibria of binary mixtures. When applied to ionic systems, the present model shows satisfactory results in describing thermodynamic properties, such as pVT of pure ionic liquids, gas solubility in ionic liquids, and vapor-liquid equilibria of mixtures containing ionic l