丙烯环氧化反应溶剂效应模拟仿真实验  

Simulation Experiment on Solvent Effect of Propylene Epoxidation Reaction

作　　者：李奕川 唐国强 蔡虹 Li Yi-chuan;Tang Guo-qiang;Cai Hong

机构地区：[1]中国石油大学(华东)化学工程学院,山东青岛266580 [2]中国石油大学(华东)石油工业训练中心,山东青岛266580

出　　处：《化工设计通讯》2022年第6期136-138,共3页Chemical Engineering Design Communications

基　　金：教育部产学合作协同育人项目(202002204005,202101167009)。

摘　　要：为了培养学生的创新思维能力,设计出丙烯环氧化反应溶剂效应模拟仿真实验。以密度泛函理论为基础,利用Materials Studio软件搭建TS-1分子筛模型,并利用CASTEP构型优化计算添加不同溶剂分子之后,分子筛对于丙烯的吸附能。计算结果显示,甲醇溶剂中丙烯更容易吸附在TS-1分子筛的活性位上与过氧化氢反应,有利于丙烯环氧化过程的进行。通过该模拟实验将理论知识与模拟计算相结合,提高学生思考问题、解决问题的能力。In order to cultivate students'innovative thinking ability,a simulation experiment of solvent effect of propylene epoxidation reaction was designed.Based on the density functional theory,the TS-1 molecular sieve model is built by using materials Studio software,and the CASTEP configuration is used to optimize the calculation of the adsorption energy of molecular sieve for propylene after adding different solvent molecules.The calculation results show that propylene in methanol solvent is easier to adsorb on the active site of TS-1 molecular sieve and react with hydrogen peroxide,which is conducive to the epoxidation of propylene.Through the simulation experiment,the theoretical knowledge and simulation calculation are combined to improve the students'ability to think and solve problems.

关 键 词：环氧化 溶剂效应 TS-1分子筛 密度泛函理论 模拟仿真 

分 类 号：G642[文化科学—高等教育学] TQ426.94[文化科学—教育学]