COSMO-SAC模型预测含丙三醇体系的汽液相平衡  

Prediction of vapor-liquid phase equilibrium for binary mixture containing glycerol with COSMO-SAC

作　　者：李进龙[1] 袁本峰 叶贞成[1] 

机构地区：[1]华东理工大学,化工过程先进控制与优化教育部重点实验室,上海200237

出　　处：《计算机与应用化学》2017年第3期217-221,共5页Computers and Applied Chemistry

基　　金：上海市自然科学基金(13ZR1411300);国家自然科学基金(61333010,61422303);上海市重点学科建设项目(B504)

摘　　要：流体相平衡性质是产品提纯、装备设计、操作优化等过程不可或缺的基本物性数据。借助COSMO-SAC模型,对丙三醇+水、甲醇、乙醇、丙醇和丁醇二元体系的汽液相平衡进行了预测,结果显示考虑氢键作用的模型预测精度较高;针对丙三醇分子结构特点,采用分子模拟软件对其分子结构进行了重新优化,并获得新的COSMO文件,据此预测的相平衡数据精度得到进一步提高;最后根据含丙三醇二元混合体系的汽液平衡数据,给出了新的COSMO-SAC模型参数,并成功预测含丙三醇三元汽液相行为。Predictions of vapor-liquid phase equilibrium for binary mixtures of glycerol ＋ water, ＋methanol, ＋ethanol, ＋propanol and ＋l-butanol with COSMO-SAC were made, and the more accurate results were obtained from the model with hydrogen interactions. Based on the charateristics of molecular geometry of glycerol, new optimizaiton of the geometry was made and a new COSMO file was simultaneously obtained. The phase equilibrium data for glycerol mixtures were further predicted based on the new molecular file and the calculated precision was further improved. At last, the general model parameters for phase equilibrium prediction of mixtures containing glycerol were provided based on the new molecule and binary experimental data, and the vapor liquid equilibrium of one ternary mixture containing glycerol was then successfully predicted with new parameters.

关 键 词：丙三醇 COSMO-SAC 相平衡 预测 

分 类 号：TQ015.9[化学工程]