Molecular dynamics simulation of ion transport properties in prismatic graphene nanopores
Thedimension,structure and surface chemistry of nanochannels have great impact on the distribution structure and transport properties of the confined solutions.In this paper,a graphene prismatic nanochannel is proposed and investigated.This idealized channel is similar to the nanoporous structure of metal-organic frame-work material(MOF),which has been widely studied recently,and has a completely different internal structure from the conventional carbon nanotubes.In this paper,the properties of KCl solution inside graphene prismatic nanochannel with different sizes are studied by molecular dynamics simulation,and then are compared with sin-gle-walled carbon nanotubes with the similar size.The results show that there are several high density areas in-side the small channel(＜20 Å),which is a tendency of crystallization.The results of this study will promote the structural design of MOF and the desire to achieve the nanochannel with high selectivity and high transport rate similar to biological ion channels.
NanochannelsMolecular dynamics simulationIon transport
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维普
