丙烯环氧化反应组分在TS-1中扩散行为的分子模拟  

MOLECULE SIMULATION ON THE DIFFUSION OF COMPONENTS OF PROPYLENE EPOXIDATION REACTION IN TS-1

作　　者：陈镇[1] 林鸿波[2] 吴玉龙[1] 杨明德[1] 封伟[2] 

机构地区：[1]清华大学核能与新能源技术研究院,北京100084 [2]天津大学材料科学与工程学院,天津300072

出　　处：《石油学报（石油加工）》2010年第2期242-249,共8页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家自然科学基金项目(20506011)资助

摘　　要：利用蒙特卡罗法(MC)及分子动力学(MD)方法,研究了钛硅分子筛(TS-1)催化丙烯环氧化反应中丙烯(C3H6)、过氧化氢(H2O2)及环氧丙烷(PO)在甲醇溶剂和分子筛中的扩散行为。计算了333 K、400 kPa时,C3H6/CH3OH、H2O2/CH3OH、PO/CH3OH混合体系在TS-1上的吸附等温线;在MC模拟基础上,计算了333 K下C3H6、H2O2、PO在甲醇溶剂中的无限稀释浓度扩散系数和在TS-1中的扩散系数。研究发现,分子筛中吸附的分子个数对反应组分在分子筛中扩散有重要影响;在甲醇溶剂存在下,C3H6、H2O2主要在TS-1的直孔道中扩散,而PO则主要在曲折孔道扩散。Diffusion behaviors of propylene （C3H6）, H2O2 and propylene oxide （PO） molecules in methanol and Titanium silicalte-1 （TS-1） were studied by Monte Carlo （MC） and molecule dynamic （MD） methods. These components are the reactants or products of propylene epoxidation on TS-1. The isotherms of binary adsorption C3H6/CH3OH, H2O2/CH3OH and PO/CH3OH in TS-1 were obtained at 333K, 400kPa. The infinite dilute diffusion coefficients of C3H6, H2O2 and PO in methanol were calculated at 333k. The diffusion coefficient of C3H6, H2O2 and PO in TS-1 were obtained based on the MC simulation results. The results obtained showed that the number of absorbed molecules of the reaction component in zeolite was the major factor to impact its diffusion, and C3H6 and H2O2 diffused mainly in the straight channel of TS-1, while PO mainly in the sinusoidal channel in the presence of methanol solvent.

关 键 词：环氧丙烷 扩散 TS-1 模拟 分子动力学 

分 类 号：O643[理学—物理化学]