Study Of Gaseous Molecular Transport Diffusion In Nano-channels

With the rapid development of computer technology,molecular simulation methods has become one of powerful means to study molecular transport.So far,most researches on transport diffusion mechanisms of microscopic molecular transport are based on perfect channels,so it is little known about the molecular transport diffusion mechanisms of defective channels.In this paper,combined with the non-equilibrium molecular dynamics methods and Monte Carlo methods,we study the transport diffusion characteristics of one-component and bi-component gas molecules in perfect channels and deformed channels,respectively.Besides,we analyze the various factors that may influence the transport diffusion coefficient,including the length?diameter?chirality of the perfect channels,fluid type,mixture concentration ratio and the deformation.The main results of this paper include:1.By studying the diffusion model of one-component gas molecule in perfect channels,we find that the channel length,diameter size,environment temperature,fluid type and channel materials have different influences on the transport diffusion coefficients,but the chirality of the channel has little effect.2.We also build four types of deformation channels.Compared with the perfect channels,we find that the essence of the molecular transport properties affecting the channels is the change of channel cross-section and length.The former has a relatively larger influence and the latter has a relatively smaller one.3.By studying the diffusion model of bi-component gas molecules in nano-channels,we find that the environment temperature,the type of mixed gas molecule,mixture concentration ratio and diameter size have different influences on the transport diffusion coefficient.4.The transport characteristics of the deformation channel of bi-component gas molecules are similar to that of the one component gas molecule.This study can contribute to enriching the content of non-equilibrium diffusion in the statistical physics and to understanding the material exchange of biological channels.At the same time,the results of the study on bi-component gas molecules provide some new ideas on gas separation and storage.