Measurement of thermodynamic properties and development of a molecular simulation for solutions at infinite dilution.

1.实验结果：测定了丙烷、丙烯、丁烷、2-甲基丙烷、1-丁烯、2-甲基丙烯、反式-2-丁烯、顺-2-丁烯、1，3-丁二烯、二甲醚、氯乙烷和1，1-二氟乙烷在甲醇、正丙醇、异丙醇、异丁醇、叔丁醇、1-戊醇、2-戊醇、3-戊醇、2-甲基L丁醇、1，1-二氟乙烷中的亨利-S定律常数。在250~330K温度范围内，测定了3-甲基-L丁醇、2-甲基-2-丁醇、苯、甲苯、邻二甲苯、间二甲苯、对二甲苯和苯乙烯的含量。(2)研制了高温至甲醇临界温度下亨利S定律常数的测定装置。测定了丙烷、丙烯、丁烷、2-甲基丙烷、1-丁烯、2-甲基丙烯、反式-2-丁烯和1，3-丁二烯在甲醇中的亨利-S定律常数。2.分子模拟结果：用以前提出的直接方法模拟了甲醇的汽液平衡，但很难模拟无限稀释下溶液的热力学性质。

1.Experimental results: The following new experimental data were measured, A new experimental apparatus for measurement at high temperature was developed.(1)Henry' s law constants of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1, 3-Butadiene, Dimethylether, Chloroethane, and 1, 1-difluoroethane in methanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, isobutanol, tert-butanol, 1-pentanol, 2-pentanol, 3-pentanol, 2-methyl-l-butanol, 3-methyl-l-butanol, 2-methyl-2-butanol, Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Styrene were measured at temperatures from 250 K to 330K.(2)Development of a new apparatus for Henry' s law constant measurement at high temperature up to the critical temperature of Methanol. Henry' s law constants of propane, propene, butane, 2-methylpropane, 1-butene, 2-methylpropene, trans-2-butene, and 1, 3-butadiene in methanol were measured.2.Results from molecular simulation: Vapor-liquid equilibria for Methanol+CO2 were simulated from a previously proposed direct method, and unfortunately it was difficult to simulate the thermodynamic properties of solutions at infinite dilution.