In the temperature range of 823.15-923.15 K,the adsorption and diffusion properties of eicosane(C20H42),anthracene(C14H10)and p-dibutylcyclohexane(C14H28)in 5 nm pore channels of calcium oxide were studied by Monte Carlo and molecular dynamics methods.The adsorption isotherm,molecular diffusion kinetics,probability density distribution and radial distribution function of the three molecules in the calcium oxide pore channels were analyzed.The analysis of adsorption isotherm showed that the adsorption capacity of C14H10 in calcium oxide pore was the highest,the adsorption capacity of C14H28 was the lowest at 923.15 K,and the adsorption capacity of C20H42 was the lowest at 823.15 K;C20H42 and C14H10 were multi-layer adsorption,while C14H28 was mono-layer adsorption.Molecular diffusion dynamics analysis showed that the diffusion coefficient of C20H42 was the largest,followed by that of C14H28,and that of C14H10 was the smallest.The diffusion performance is mainly affected by temperature and molecular configuration.According to the activation energy of diffusion,the diffusion of C14H10 is most affected by temperature,followed by that of C14H28,and that of C20 H42 is the smallest.The analysis of probability density distribution and radial distribution function showed that there were three adsorption layers of C14H10 near the surface at distances of 0.4,0.7 and 1.1 nm,while C20H42 and C14H28 had three adsorption layers at 0.5 nm from the surface.
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