Molecular Dynamic Simulations For The Diffusive Behaviours In One-demension Nanopores

One demensional nanomaterials have some unique properties different from themacroscopic materials in terms of electrics, optics and magnetics. It is extremely important tostudy it.With the rapid development of molecular dynamical simulations,it has been widelyused in many fields like materials, physics, chemistry, biochemistry and medicine.Much imformation unavailable in the experiments is got by analyzing the results of moleculardynamical simulations, which help reveal the theorical regime.We simulate diffusivities of ethane molecules in the one-demension nanomaterials byemploying molecular dynamical simulations, especially the diffusivities of ethane moleculesin the single-wall carbon nanotubes and one demensional VET molecular seive. We attainthe results as follows:1.The type of carbon nanotubes has no effect in the diffusivities of ethane inthe single-wall carbon nanotubes, which is regarded as normal diffusion, when they havesame diameters.2.When the diameters of carbon nanotubes increase the mean square displacements ofthe and the peak of radial distribution function increase,while all diffusive behaviours ofethane in the carbon nanotubes with the different diameters are viewed as normal diffusions;3.Due to the loading's changing we can make a conclusion by analyzing the diffusiveexponentαthat the diffusivities of ethane in the molecular seive VET turn the normaldiffusion into a transition between the normal diffusion and the single-filediffusion,eventually get back to the normal diffusion. 4.The fact is to be sure that the single-file diffusion is forbidden in the molecular seiveVET through computing the number of mutual passage events and observing the motion ofthe ethane clusters.