NU-1000吸附典型VOCs的巨正则系综蒙特卡罗法研究  

Research on Adsorption Performance of NU-1000 on Typical VOCs Based on Grand Canonical Monte Carlo Method

作　　者：杨建成 王诗宁 杨明涛 许连飞 王卓智 黄源 沈伯雄[1] Yang Jiancheng;Wang Shining;Yang Mingtao;Xu Lianfei;Wang Zhuozhi;Huang Yuan;Shen Boxiong(Tianjin Key Laboratory of Clean Energy and Pollutant Control,School of Energy and Environmental Engineering,Hebei University of Technology,Tianjin 300401,China)

机构地区：[1]河北工业大学能源与环境工程学院天津市清洁能源利用与污染物控制重点实验室,天津300401

出　　处：《燃烧科学与技术》2021年第6期629-634,共6页Journal of Combustion Science and Technology

基　　金：国家自然科学基金联合基金重点资助项目(U20A20302);国家重点研发计划资助项目(2018YFB0605202-2);河北省自然科学基金创新研究群体资助项目(E2021202006).

摘　　要：近些年金属有机框架MOFs材料由于其诸多优点在吸附脱除挥发性有机化合物VOCs领域得到了广泛关注.论文基于巨正则系综蒙特卡罗法对NU-1000吸附典型VOCs(苯、甲苯、乙苯、甲醛)以及二氧化碳和水的吸附性能进行了研究.分析了不同吸附质在NU-1000孔道内的吸附过程,包括吸附能、吸附量、吸附能概率密度分布、吸附质的低能构象和吸附质密度分布等.结果表明,NU-1000对苯、甲苯和乙苯具有较好的吸附效果,甲醛其次,二氧化碳和水较少.苯、甲苯和乙苯更容易吸附在连接配体附近,而甲醛、二氧化碳和水则更容易吸附在金属团簇附近,并且所有吸附质倾向于优先吸附在更小的三角形孔道内.本文结论为阐明VOCs在多孔材料中的吸附机理、筛选优质的VOCs吸附脱除材料提供了理论依据和技术支撑.In recent years,metal-organic frameworks(MOFs)materials have received extensive attention in the field of adsorption and removal of volatile organic compounds(VOCs)due to their many advantages.In this paper,the adsorption performance of NU-1000 on typical VOCs(e.g.,benzene,methylbenzene,ethylbenzene,oxymethylene),carbon dioxide and water was studied based on the Grand Canonical Monte Carlo method.The adsorption process of different adsorbates in the NU-1000 channel was analyzed,including the adsorption energy,adsorption amount,probability density distribution of adsorption energy,low energy conformation of adsorbate and density distribution of adsorbate.Results show that NU-1000 has a better adsorption effect on ben-zene,methylbenzene and ethylbenzene,followed by oxymethylene,carbon dioxide and water.Benzene,methylbenzene and ethylbenzene are more easily adsorbed near the connecting ligand,while oxymethylene,carbon dioxide and water are more easily adsorbed near the metal clusters.In addition,all adsorbates tend to be preferentially adsorbed in smaller triangular pores.The conclusions in this paper provide a strong theoretical basis and technical support for clarifying the adsorption mechanism of VOCs in porous materials and screening highquality materials for VOCs adsorption and removal.

关 键 词：挥发性有机化合物 金属有机框架 吸附机理 巨正则系综蒙特卡罗法 分子模拟 

分 类 号：X511[环境科学与工程—环境工程]