SiO2纳米孔对常见工业废气吸附的分子动力学研究  

Molecular Dynamics Study on the Adsorption of Common Industrial Waste Gases by SiO2 Nanopores

作　　者：白俊 周春宇 段钰 谢鑫 梁俊玺[1,2] 孙初锋 Bai Jun;Zhou Chunyu;Duan Yu;Xie Xin;Liang Junxi;Sun Chufeng(School of Chemical Engineering,Northwest Minzu University,Lanzhou 730030,China;Provincial Key Laboratory of Environmentally Friendly Composite Materials and Biomass Utilization in Universities of Gansu Province,Lanzhou 730030,China)

机构地区：[1]西北民族大学化工学院,甘肃兰州730030 [2]甘肃省高校环境友好型复合材料及生物质利用省级重点实验室,甘肃兰州730030

出　　处：《山东化工》2020年第1期216-218,共3页Shandong Chemical Industry

基　　金：西北民族大学中央高校基本科研业务费专项资金资助研究生项目资助(项目号:Yxm2019133)

摘　　要：应用分子动力学和巨正则蒙特卡洛方法对CH4、SO2、CO2、NO2、HF、H2S、CO七种常见工业废气进行研究,探究1nm直径的SiO2纳米孔在温度分别为273K,298K以及323K时的动力学模拟情况,通过分析气体的MSD和RDF数据,进一步探究在一定压力下不同温度七种气体的吸附差异,为揭示硅胶吸附剂的吸附机理以及新型SiO2纳米材料的研发提供理论借鉴。Molecular dynamics and the giant regular Monte Carlo method were used to study seven common industrial waste gases such as CH4,SO2,CO2,NO2,HF,H2S and CO,explore the dynamics simulation of 1nm and diameter SiO2 nanopores at temperatures of 273K,298K and 323K,respectively.Further explore the adsorption differences of seven gases at different temperatures under a certain pressure by analyzing the MSD and RDF data of the gas,it provides a theoretical reference for revealing the adsorption mechanism of silica adsorbent and the development of new SiO2 nanomaterials.

关 键 词：分子动力学 工业废气 纳米孔吸附构型 动力学模拟 吸附差异 

分 类 号：O647.3[理学—物理化学] X701[理学—化学]