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