Molecular dynamics study on effects of different metal-organic frameworks hydrocarbon adsorption and diffusion behavior during gasoline engine cold start stage
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.
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