化工进展 ›› 2024, Vol. 43 ›› Issue (3): 1535-1551.DOI: 10.16085/j.issn.1000-6613.2023-0485

• 资源与环境化工 • 上一篇    

基于分子模拟的多孔炭材料结构模型构建方法研究进展

周逸寰(), 解强(), 周红阳, 梁鼎成, 刘金昌   

  1. 中国矿业大学(北京)化学与环境工程学院,北京 100083
  • 收稿日期:2023-03-29 修回日期:2023-05-21 出版日期:2024-03-10 发布日期:2024-04-11
  • 通讯作者: 解强
  • 作者简介:周逸寰(1995—),男,博士研究生,研究方向为多孔炭材料。E-mail:yihuanzhou@student.cumtb.edu.cn
  • 基金资助:
    国家重点研发计划(2022YFC3701901)

Modeling of porous carbon materials based on molecular simulation: State-of-the art

ZHOU Yihuan(), XIE Qiang(), ZHOU Hongyang, LIANG Dingcheng, LIU Jinchang   

  1. School of Chemical and Environmental Engineering, China University of Mining and Technology(Beijing), Beijing 100083, China
  • Received:2023-03-29 Revised:2023-05-21 Online:2024-03-10 Published:2024-04-11
  • Contact: XIE Qiang

摘要:

结构模型的构建是多孔炭材料结构表征、“构效”关系探究、吸附模拟研究等的前提和基础。本文对基于分子模拟的多孔炭材料结构模型构建方法、应用及特点进行了综述性评介,以挥发性有机物(volatile organic compounds,VOCs)吸附净化用活性炭的选型需求为导向,分析各种模型构建方法的适用性。结果表明,由片段单元组装构成多孔炭结构的早期模型,能展现多孔炭材料的部分表观性质,但对多孔炭吸附性能的解析与机理阐释尚缺乏指导意义。多孔炭结构模型构建方法可归为仿真过程法和结构重建法,前者适于炭材料微观结构演变的研究,但所需算力高;后者通过拟合多孔炭的实验、表征数据、在一定约束条件下重建模型,其中的随机填充法可以针对性地调控模型的孔结构和官能团,应用于吸附模拟研究时有助于确定吸附特定VOCs的最优孔结构、筛选合适的活性炭,进而指导多孔炭材料的制备。然而,对包括随机填充法在内的结构重建法,尚需掌握量化调控结构模型孔结构、表面官能团的方法与关键参数,发展能够进行多参数、多指标“构效”关系研究的多尺度化模型,才能对多孔炭材料的实际应用提供指导。

关键词: 分子模拟, 活性炭, 结构模型, 动力学模型, 随机填充法

Abstract:

Modelling of porous carbon materials serves as prerequisite and foundation for the characterization, structure-performance relationship investigation and adsorption simulation study. In this article, a critical literature survey was conducted on the strategy, application and merits/demerits of approaches to modelling of porous carbon materials based on molecular simulation, and the applicability of various modelling methods was analyzed in demand oriented for screening activated carbon for the purification of volatile organic compounds (VOCs). The results showed that early models constructed by either fragment, basic structural units (BSUs) or basic buildings elements (BBEs) can exhibit some apparent properties of porous carbon materials. Meanwhile, they were incapable of providing guidance for the elucidation of adsorption performance and mechanism of porous carbons. Various modelling methods of porous carbon material can be classified into two groups according to their construction strategy, the mimetic and the reconstructive. The former was suitable for studying the microstructure evolution, but had disadvantages in requirement of high computing power. The latter constructed models via "reconstructing" porous carbon materials by fitting experimental and characterizing data under certain constraint conditions. Among the reconstructive methods, modelling by random packing that can intentionally regulate the pore structure and decorate functional groups of the model, was a promising approach to screening suitable activated carbon matching for purification of specific VOCs even to setting targeted goals for directional preparation of activated carbon. Reasonably, structural model with regulable pore structure and surface chemistry of porous carbons was helpful in adsorption simulation for structure-performance relationships studies. However, it was obvious that the reconstructive modelling methods (including by random packing) can provide guidance for the practical applications of porous carbon materials only till the time, when the pore structure and surface functional groups of porous carbon models could be quantitatively regulated, as well as multi-scale models capable of conducting multi-parameter structure-performance relationship studies would have been developed.

Key words: molecular simulation, activated carbon, structural model, kinetic modeling, random packing

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