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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。
The nature of fluid phase equilibrium is the basic physical data indispensable for product purification, equipment design, operation optimization and other processes. The vapor-liquid equilibrium of glycerol + water, methanol, ethanol, propanol and butanol binary systems was predicted by the COSMO-SAC model. The results showed that the prediction accuracy of the model considering hydrogen bonding was high. Molecular structure, the molecular structure was re-optimized by molecular simulation software and the new COSMO file was obtained. The accuracy of phase equilibrium data was further improved. Finally, according to the vapor-liquid equilibrium of binary mixture system with glycerol, Data, the new COSMO-SAC model parameters are given and the ternary vapor-liquid phase behavior with glycerol is successfully predicted.