化工进展2017，Vol.36Issue(12)：4343-4349,7.DOI:10.16085/j.issn.1000-6613.2017-0322
烃-水体系互溶度预测模型的研究进展
Progress on prediction models of mutual solubility of hydrocarbon-water system
摘要
Abstract
In chemical engineering,energy,environment,food and medical industry,reliable solubility data for real mixture is very important for process design,which can not only enrich the database of phase equilibrium,but also be greatly helpful for the design of process device and the fine control of products quality. It introduces the model of the mutual solubility on hydrocarbon-water system, including state equation methods,activity coefficient methods,empirical correlations and COSMO-RS(conductor-like screening model for real solvents) model developed in recent years. The state equation methods and activity coefficient methods are usually employed to improve the accuracy of the mutual solubility on hydrocarbon-water system according to the asymmetric mixing rules and the adjustment of the parameters describing the polarity of water molecules. The empirical correlations are mainly used to fit the experimental data,where the parameters of the correlations are different with respect to particular hydrocarbon system. Furthermore,the COSMO-RS model calculates the single molecule embedded virtual conductor based on the density functional theory by which the simple empirical polarization charge density is established. It is efficient and accurate for describing the statistical thermodynamic interactions of interface,and thus the features of thermodynamic qualities can be grasped conveniently. The results indicate that the predicted data of COSMO-RS model agrees well with the experimental one,which show the universality of COSMO-RS model in various kinds of systems,and thus providing an easy method for complementing the unmeasurable experimental data of mutual solubility for hydrocarbon-water system. The future directions for prediction models of the mutual solubility on hydrocarbon-water system are proposed.关键词
烃-水体系/溶解度/真实溶剂似导体屏蔽模型/模型Key words
hydrocarbon-water system/solubility/COSMO-RS/model分类
化学化工引用本文复制引用
王敏,曹睿,刘艳升,徐泓..烃-水体系互溶度预测模型的研究进展[J].化工进展,2017,36(12):4343-4349,7.基金项目
国家自然科学基金项目(21576287,21176248). （21576287,21176248）
