原子与分子物理学报2024，Vol.41Issue(5)：46-60,15.DOI:10.19855/j.1000-0364.2024.052001
棱形石墨烯纳米孔道内离子传输性能的分子动力学模拟
Molecular dynamics simulation of ion transport properties in prismatic graphene nanopores
摘要
Abstract
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.关键词
纳米通道/分子动力学模拟/离子输运Key words
Nanochannels/Molecular dynamics simulation/Ion transport分类
数理科学引用本文复制引用
张勇,蒋更平..棱形石墨烯纳米孔道内离子传输性能的分子动力学模拟[J].原子与分子物理学报,2024,41(5):46-60,15.基金项目
国家自然科学基金青年科学基金项目(21905215) （21905215）
