武汉工程大学学报2025，Vol.47Issue(2)：127-134,8.DOI:10.19843/j.cnki.CN42-1779/TQ.202406016
基于分子模拟的MIL-101吸附环境污染物研究进展
Progress in absorption of environmental pollutants by MIL-101 based on molecular simulation
摘要
Abstract
Environmental pollution has endangered human health,ecosystems and economic development making the study of how to remove pollutants in the environment an important research topic.MIL-101 is a promising adsorbent due to its high specific surface area,large unit cell volume,excellent thermal stability and numerous unsaturated active sites.In view of instrument detection limits and insufficient resolution in the experiment of MIL-101 adsorbing pollutants,molecular simulation technology was used to screen adsorption materials for different pollutant systems.This paper systematically reviews the applications of molecular simulation technology in the research of MIL-101 adsorbing pollutants,focusing on the microscopic structure of the adsorbent,the structural characteristics of pollutant molecules,the interactions in the adsorption process,and discusses how to analyze kinetic parameters such as adsorption rate and equilibrium adsorption capacity through the motion trajectories and kinetic behaviors of the adsorbent and pollutants.The aim is to provide ideas and methods for using molecular simulation to study and develop modified MIL-101.关键词
金属有机框架/环境污染/分子模拟/吸附/研究进展Key words
metal-organic framework/environmental pollution/molecular simulation/adsorption/research progress分类
环境科学引用本文复制引用
徐章燕,闫志国,侯森森,李留兵,李永汪..基于分子模拟的MIL-101吸附环境污染物研究进展[J].武汉工程大学学报,2025,47(2):127-134,8.基金项目
国家自然科学基金(22275124) （22275124）
武汉工程大学研究生教育创新基金(CX2023014) （CX2023014）
