Prediction of equilibrium properties of fluids based on a molecular theory

基于分子理论的流体平衡特性预测

• 批准号: 13650820
• 负责人: MIYANO Yoshimori
• 金额: $ 2.18万
• 依托单位: Kurashiki University of Science and the Arts
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2001
• 资助国家: 日本
• 起止时间: 2001 至 2003
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-13650820/
• 关键词: Henry's constant; molecular simulation; carbon dioxide; methanol; butane; isobutene; 1-butene; isobutene; CO_2; Methanol; Butane; Isobutene; ガス溶解度; CO2; 1-Butene; Cyclohexane

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.

1.丙烷、丙烯、丁烷、异丁烯、1-丁烯、异丁烯、反式2-丁烯、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、2-戊醇中温度范围为Henry常数和无限稀释活度系数250 采用气提法测量了到330 K的温度，得到了可重复的数据。2.研制了一种新型高温高压亨利常数测量实验装置，测量了250~500 K温度范围内甲醇中CO_2的亨利常数。3.利用分子间势对甲醇中异丁烯的亨利常数进行了分子模拟。 基于站点-站点模型。为了发展分子模拟方法，提出了一种新的模拟方法，称为“多阶段分子插入法”。这种多阶段模拟方法比柯克伍德积分法等其他方法具有更好的再现性。

项目成果

Y.Miyano, K.Nakanishi: "Soluhilities of isobutene in methanol + beozene, methanol + cyclohexane and benzene + cyclohexane mixed solvent solusions at 298 K and 27-102Kpa"Fluid Phase Equilibria. 204. 131-142 (2003)

Y.Miyano，K.Nakanishi：“298 K 和 27-102 Kpa 下异丁烯在甲醇苯、甲醇环己烷和苯环己烷混合溶剂溶液中的溶解度”流体相平衡。

Ichiro Fujihara, Yoshimori Miyano, Koichiro Nakanishi: "Pressure and temperature dependencies of excess molar enthalpies of two-component Lennard-Jones fluid mixtures in the supercritical region."Fluid Phase Equilibria. 200. 251-262 (2002)

Ichiro Fujihara、Yoshimori Miyano、Koichiro Nakanishi：“超临界区域二元 Lennard-Jones 流体混合物的过量摩尔焓的压力和温度依赖性。”流体相平衡。

Yoshimori Miyano, Koichiro Nakanishi, Kenji Fukuchi: "Henry's constants of butane, isobutane, 1-butene and isobutene in methanol at 255-320 K."Fluid Phase Equilibria. 208. 223-238 (2003)

Yoshimori Miyano、Koichiro Nakanishi、Kenji Fukuchi：“255-320 K 下甲醇中丁烷、异丁烷、1-丁烯和异丁烯的亨利常数。”流体相平衡。

Y.Miyano: "Henry'a constants and infinite dilution sctivity coefficients of propane, propene, butane, isobotane, 1-butene, isobutene, trans-2-butene and 1,3-butadiene in 1-propanol at T=(260 to 340) K"J.Chem.Thermodynamics. 36. 101-106 (2004)

Y.Miyano：“丙烷、丙烯、丁烷、异植物烷、1-丁烯、异丁烯、反式-2-丁烯和 1,3-丁二烯在 1-丙醇中的亨利常数和无限稀释活性系数，T=（260 至

Y.Miyano: "Henry's constants and infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene and 1,3-butadiene in 2-propanol at 250-330 K"J.Chem.Eng.Data. 49. 368-371 (2004)

Y.Miyano：“250-330 K 下丙烷、丙烯、丁烷、异丁烷、1-丁烯、异丁烯、反式-2-丁烯和 1,3-丁二烯在 2-丙醇中的亨利常数和无限稀释活度系数”J。