石油化工2025，Vol.54Issue(9)：1278-1284,7.DOI:10.3969/j.issn.1000-8144.2025.09.008
挥发性有机物在活性炭中的吸附构效关系
Structure-property relationship of volatile organic compound adsorption in activated carbon
摘要
Abstract
A slit-pore model of activated carbon was selected to investigate the adsorption behavior of molecules in different types of volatile organic compounds(VOCs)in pores with varying sizes by adopting the molecular simulation method.The structure-property relationship between activated carbon and VOCs molecules was explored via the genetic algorithm.Experimental results show that under ambient pressure,the adsorption amount is the lowest in pores with pore size of 1 nm and reaches its maximum in 3 nm pores.Before VOCs achieve adsorption equilibrium,the pores with a smaller size in activated carbon preferentially serve as adsorption sites.A structure-property relationship model for VOCs adsorption on activated carbon was built.The cross-validation results show that this model has high accuracy and enables rapid and precise evaluation of activated carbon's VOCs adsorption performance,providing valuable guidance for the rapid development of novel adsorption processes of activated carbon.关键词
活性炭/挥发性有机化合物/分子模拟/构效关系Key words
activated carbon/volatile organic compound/molecular simulation/structure-property relationship分类
化学化工引用本文复制引用
任强,郑玉华,叶蔚甄,张昊,姜秋桥,崔彦斌..挥发性有机物在活性炭中的吸附构效关系[J].石油化工,2025,54(9):1278-1284,7.基金项目
国家重点研发计划项目(2022YFC3701900). （2022YFC3701900）
