文档介绍：Molecular Dynamic Simulations for the Diffusive Behaviours in One-demension Nanopores
Abstract
One demensional nanomaterials have some unique properties different from the macroscopic materials in terms of electrics, optics and ics. It is extremely important to study the rapid development of molecular dynamical simulations,it has been widely used in many fields like materials, physics, chemistry, biochemistry and medicine. Much imformation unavailable in the experiments is got by analyzing the results of molecular dynamical simulations, which help reveal the theorical regime.
We simulate diffusivities of ethane molecules in the one-demension nanomaterials by employing molecular dynamical simulations, especially the diffusivities of ethane molecules in the single-wall carbon nanotubes and one demensional VET molecular seive. We attain the results as follows:
The type of carbon nanotubes has no effect in the diffusivities of ethane in
the single-wall carbon nanotubes, which is regarded as normal diffusion, when they have same diameters.
When the diameters of carbon nanotubes increase the mean square displacements of the and the peak of radial distribution function increase,while all diffusive behaviours of ethane in the carbon nanotubes with the different diameters are viewed as normal diffusions;
Due to the loading’s changing we can make a conclusion by analyzing the diffusive exponent α that the diffusivities of ethane in the molecular seive VET turn the normal diffusion into a transition between the normal diffusion and the single-file diffusion,eventually get back to the normal diffusion.
The fact is to be sure that the single-file diffusion is forbidden in the molecular seive VET puting the number of mutual passage events and observing the motion of the ethane clusters.
Key words: molecular dynamical simulation, carbon nanotubes, ethane, molecular seive VET
目 录
1 . 1 一维纳米孔道材料简介…………………………………………………… 1
分子筛简介…………………………………………………………………