Prediction of equilibrium properties of fluids based on a molecular theory

1.用气提法测定了丙烷、丙烯、丁烷、异丁烯、1-丁烯、异丁烯、反式-2-丁烯和1,3-丁二烯在甲醇、1-丙醇、2-丙醇、1-丁醇、2-丁醇、异丁醇、叔丁醇、1-戊醇和2-戊醇中的亨利常数和无限稀释活度系数，温度范围为250 ~ 330 K，获得了重复性数据。研制了一种新的高温高压亨利常数测量装置，测定了甲醇中CO_2在250 ~ 500 K温度范围内的亨利常数。采用基于位点-位点模型的分子间电位对甲醇中异丁烯的亨利常数进行了分子模拟。为了发展分子模拟方法，提出了一种新的模拟方法——“多级分子插入法”。与Kirkwood积分法等其他模拟方法相比，这种多级模拟方法具有更好的再现性。

1.Henry's constants and infinite dilution activity coefficients of propane, propene, butane, isobutene, 1-butene, isobutene, trans-2-butene, and 1,3-butadiene in methanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, isobutanol, tert-butanol, 1-pentanol and 2-pentanol at a temperature range of 250 to 330 K were measured by a gas stripping methad, and the reproducible data were obtained.2.A new experimental apparatus to measure Henry's constants at high-temperature and high-pressure was developed, and the Henry's constants of CO_2 in methanol at a temperature range of 250 to 500 K were measured.3.A molecular simulation of Henry's constants of isobutene in methanol was performed using a intermolecular potential based on a site-site model. To develop a molecular simulation method, a new simulation method, which is called "multi-stage molecule-insertion method", was proposed. This simulation method with the multi stages gives a better reproducibility than other methods like the Kirkwood integration method.