中南大学学报（自然科学版）2024，Vol.55Issue(9)：3543-3555,13.DOI:10.11817/j.issn.1672-7207.2024.09.026
基于金属有机框架的汽油机冷启动碳氢化合物吸附和扩散性能的研究
Molecular dynamics study on effects of different metal-organic frameworks hydrocarbon adsorption and diffusion behavior during gasoline engine cold start stage
摘要
Abstract
To investigate the adsorption and diffusion behavior of hydrocarbons produced during cold start of gasoline engines on the metal-organic framework,the metal-organic frameworks(MOFs)calculation model was established and verified.Then,the adsorption performances of C2H4 and C6H6 on zeolites with MOFs were compared and analyzed.Finally,the adsorption and diffusion performance of C2H4,C6H6,and their equal molar ratio mixture components on ZIF-20,ZIF-67,and ZIF-318 MOFs structures is analyzed using Monte Carlo and molecular dynamics methods.The results show that MOFs have better hydrocarbon adsorption effect than zeolite.Among the three MOFs structures,ZIF-20 has the largest adsorption capacity for C2H4 and C6H6,which is 202.1 and 187.8,respectively.The adsorption sites of C2H4 in ZIF-20 are mainly concentrated in β-cage,and the adsorption sites of C6H6 are mainly concentrated in α-cage and biquaternary ring.In ZIF-67 and ZIF-318,the adsorption sites are mainly concentrated in the twelve-binary ring.The diffusion of C2H4 and C6H6 is the strongest in ZIF-318 and ZIF-20,respectively,and the diffusion coefficient of C2H4 is significantly greater than that of C6H6 on the three MOFs.关键词
汽油机冷启动/碳氢吸附/MOFs/吸附/扩散Key words
gasoline engine cold start/hydrocarbon adsorption/metal-organic framework/adsorption/diffusion分类
能源科技引用本文复制引用
左青松,翟润行,马颖,谢永川,沈壮,陈伟,朱国辉..基于金属有机框架的汽油机冷启动碳氢化合物吸附和扩散性能的研究[J].中南大学学报（自然科学版）,2024,55(9):3543-3555,13.基金项目
国家自然科学基金资助项目(52076184) （52076184）
湖南省自然科学基金资助项目(2023JJ10042,2021JJ30683,2022JJ40437)(Project(52076184)supported by the National Natural Science Foundation of China （2023JJ10042,2021JJ30683,2022JJ40437）
Projects(2023JJ10042,2021JJ30683,2022JJ40437)supported by the Natural Science Foundation of Hunan Province) （2023JJ10042,2021JJ30683,2022JJ40437）
