高结晶度ZSM-5分子筛合成及分子动力学模拟  

Synthesis and molecular dynamic simulation of high uniformity and crystallinity ZSM-5

作　　者：崔贤羡[1] 管卉[1,2] 黄民[1] 

机构地区：[1]同济大学化学系,上海200092 [2]中国石油化工股份有限公司上海石油化工研究院,上海201208

出　　处：《化工学报》2013年第4期1493-1498,共6页CIESC Journal

摘　　要：引言ZSM-5是一种具有独特的三维孔道结构和酸强度分布的沸石分子筛,具有高硅铝比和亲油疏水的特性[1],在吸附、催化等领域取得了广泛应用。近年来,出现了多种ZSM-5分子筛合成途径[2-4],由于其重要性,其形成机理也同样广受关注[5-8]。近年来分子动力学。Molecular dynamic simulations were conducted to study the crystallization process of ZSM-5 zeolite from engineering perspective.The influence of temperature on radial distributions of oxygen of water were calculated,and the results indicated that the formation process of ZSM-5 zeolite might be divided into two stages,precursor formation and nucleation stage at a low temperature and crystal growth stage at a higher temperature.At a higher temperature,homogenous nucleation was suppressed,therefore,the best nucleation temperature was found at around 350 K.ZSM-5 zeolite was synthesized by using two-step procedure in accordance to the simulation results.High uniformity and high crystallinity could be obtained,which verified the simulation results.Interaction energy between template molecule and ZSM-5 zeolite at different temperatures was also calculated by using molecular dynamics.The results showed that when temperature was above 350 K,template molecules would form stronger tie with zeolite surface with increasing temperature,which might lead to intensified crystal growth and surface nucleation.SEM images of surface morphology of ZSM-5 synthesized at different temperatures confirmed this finding.

关 键 词：ZSM-5 分子动力学 径向分布函数 分子筛生长机理 

分 类 号：TQ012[化学工程]