超临界CO_2-共溶剂二元体系溶质偏摩尔体积的分子模拟  

The Molecular Simulation for Partial Molar Volume of Solutes in Binary Mixed CO_2-cosolvent Supercritical Fluids

作　　者：王卫京[1] 詹世平[1] 宫蕾[1] WANG Wei-jing;ZHAN Shi-ping;GONG Lei(College of Environmental and Chemical Engineering,Dalian University,Dalian 116622,China)

机构地区：[1]大连大学环境与化学工程学院,辽宁大连116622

出　　处：《大连大学学报》2018年第3期43-45,共3页Journal of Dalian University

摘　　要：本文对超临界CO_2-甲醇和超临界CO_2-乙醇体系的溶质偏摩尔体积进行了分子模拟。模拟值同实验值能够较好的吻合,变化趋势也基本符合同实验值变化趋势,这表明分子模拟能够较好的模拟该超临界CO_2-共溶剂体系。在临界压力附近,模拟值与实验值存在一定差距,这需要提高模拟力场在临界点的精度。The partial molar volume of solutes in binary mixtures of supercritical CO2-methanol and supercritical CO2-ethanol were studied by molecular simulation in this article.The simulation data is in good agreement with the experimental data.The trend of simulation also conforms to the trend of experimental values.The results show that the binary mixed CO2-cosolvent supercritical fluids is well simulated by molecular simulation.The accuracy of the force field at the critical point need to be improved because of the difference between the simulation data and experimental data near the critical pressure.

关 键 词：超临界CO2 偏摩尔体积 分子模拟 

分 类 号：TQ015.9[化学工程]