等级孔分子筛内烷基化反应物吸附扩散特性的模拟研究  

Simulation study on adsorption and diffusion properties of alkylation reaction components in hierarchical zeolites

作　　者：张禹佳 徐俊波[1] 唐晓津[3] 杨超[1,2] ZHANG Yujia;XU Junbo;TANG Xiaojin;YANG Chao(CAS Key Laboratory of Green Process and Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China;School of Chemical Engineering,University of Chinese Academy of Sciences,Beijing 100190,China;Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China)

机构地区：[1]中国科学院过程工程研究所中国科学院绿色过程与工程重点实验室,北京市100190 [2]中国科学院大学化工学院,北京市100049 [3]中国石化石油化工科学研究院,北京市100083

出　　处：《计算机与应用化学》2019年第6期659-663,共5页Computers and Applied Chemistry

基　　金：石油化工催化材料与反应工程国家重点实验室(中国石油化工股份有限公司石油化工科学研究院)开放基金课题;国家自然科学基金(21878298,21490584)。

摘　　要：建立了含有不同介孔孔道尺寸的Y型分子筛结构,并采用分子模拟方法计算了不同分子筛内异丁烷和2-丁烯的平衡吸附量、Al-C配位数及自扩散系数等数据,获得了介孔孔隙率、介孔孔道尺寸对分子筛内烷基化反应物吸附扩散特性的影响规律。结果表明,介孔结构可以有效提升烷基化反应物的吸附量及自扩散系数,特别是可以显著提高高碳数副产物的扩散系数,从而改善分子筛内烷基化反应混合物脱附扩散过程,减缓分子筛孔道的堵塞及催化剂失活。The structure of Y-type zeolite with different mesoporous pore size was established.The equilibrium adsorption capacity,Al-C coordination number and self diffusion coefficient of isobutane and 2-butene in different hierarchical zeolites were calculated by using molecular simulation method.The influence of mesoporous porosity and mesoporous pore size on the adsorption and diffusion characteristics of alkylation reaction components was obtained.The results show that mesoporous structure can effectively improve the adsorption capacity and self diffusion coefficient of alkylation reaction components,especially the diffusion coefficient of by-products with high carbon number,so as to improve the desorption and diffusion process of alkylation reaction mixture in hierarchical zeolites,and slow down the plugging of zeolite pores and catalyst deactivation.

关 键 词：烷基化 等级孔分子筛 分子动力学 蒙特卡罗模拟 

分 类 号：O643.3[理学—物理化学]