| 丙烯环氧化反应组分在TS-1中扩散行为的分子模拟 |
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| 引用本文： | 陈镇,林鸿波,吴玉龙,杨明德,封伟.丙烯环氧化反应组分在TS-1中扩散行为的分子模拟[J].石油学报(石油加工),2010,26(2):242-242. |
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| 作者姓名： | 陈镇 林鸿波 吴玉龙 杨明德 封伟 |
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| 作者单位： | 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 |
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| 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333K、400kPa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333K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。
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| 关 键 词： | 环氧丙烷 扩散 TS-1 模拟 分子动力学 |
| 收稿时间： | 2009-4-10 |
| 修稿时间： | 2009-12-28 |
MOLECULE SIMULATION ON THE DIFFUSION OF COMPONENTS OF PROPYLENE EPOXIDATION REACTION IN TS-1 |
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| CHEN Zhen,LIN Hongbo,WU Yulong,YANG Mingde,FENG Wei.MOLECULE SIMULATION ON THE DIFFUSION OF COMPONENTS OF PROPYLENE EPOXIDATION REACTION IN TS-1[J].Acta Petrolei Sinica (Petroleum Processing Section),2010,26(2):242-242. |
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| Authors: | CHEN Zhen LIN Hongbo WU Yulong YANG Mingde FENG Wei |
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| Affiliation: | 1. Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China;
2. School of Material Science and Engineering, Tianjin University, Tianjin 300072, China |
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| Abstract: | 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 were 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 333 K,400 kPa.The infinite dilute diffusion coefficients of C3H6,H2O2 and PO in methanol were calculated at 333 K.The diffusion coefficient of C3H6,H2... |
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| Keywords: | TS-1 propylene oxide diffusion TS-1 simulation molecule dynamic |
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