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[1]徐章燕,闫志国*,侯森森,等.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(02):127-134.[doi:10.19843/j.cnki.CN42-1779/TQ.202406016]
　XU Zhangyan,YAN Zhiguo*,HOU Sensen,et al.Progress in absorption of environmental pollutants by MIL-101 based on molecular simulation[J].Journal of Wuhan Institute of Technology,2025,47(02):127-134.[doi:10.19843/j.cnki.CN42-1779/TQ.202406016]
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基于分子模拟的MIL-101吸附环境污染物研究进展
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
47
期数:
2025年02期
页码:
127-134
栏目:
化学与化学工程
出版日期:
2025-05-09

文章信息/Info

Title:
Progress in absorption of environmental pollutants by MIL-101 based on molecular simulation
文章编号:
1674 - 2869（2025）02 - 0127 - 08
作者:
1. 武汉工程大学化工与制药学院，绿色化工过程教育部重点实验室，湖北 武汉 430205；
2. 武汉东昌仓贮技术有限公司，湖北 武汉 430073
Author(s):
1. School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology；Key Laboratory of Green Chemical Process of Ministry of Education, Wuhan 430205，China;
2. Wuhan Dongchang Storage Tech Co., Ltd. Wuhan 430073, China
关键词:
Keywords:
分类号:
X703；TQ424
DOI:
10.19843/j.cnki.CN42-1779/TQ.202406016
文献标志码:
A
摘要:
环境污染对人类健康、生态系统和经济发展产生了巨大影响，因此，研究如何去除污染物成为重要课题。MIL-101因其高比表面积、巨大的晶胞体积、优异的热稳定性和众多不饱和活性位点等特点，被视为一种有前途的吸附剂。本文系统综述了分子模拟技术在MIL-101吸附污染物研究中的应用进展，概述了研究人员为弥补MIL-101吸附污染物实验中仪器检出限和分辨率不足等局限性，利用分子模拟为不同污染物系统筛选吸附材料，重点归纳了基于分子模拟MIL-101吸附剂表面的微观结构、污染物分子的结构特征、吸附过程的相互作用力，通过吸附剂和污染物之间的运动轨迹和动力学行为分析吸附速率、平衡吸附量等动力学参数。以期为使用分子模拟手段研究和开发改性MIL-101提供思路及方法。
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.

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相似文献/References:

备注/Memo

备注/Memo:
收稿日期：2024-06-06
基金项目：国家自然科学基金（22275124）；武汉工程大学研究生教育创新基金(CX2023014)
作者简介：徐章燕，硕士研究生。Email：xuxuxu62@163.com
*通信作者：闫志国，博士，教授。Email：samanyan@163.com
引文格式：徐章燕，闫志国，侯森森，等. 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.
更新日期/Last Update: 2025-05-08