等电势条件小孔径碳纳米管双电层结构特性研究
Study on the Structural Characterization of Double Electric Layer in Small Aperture Carbon Nanotube Under Constant Potential Condition
韩一鸣 1魏翔 1陈鸿伟 1宋杨凡 1刘卓1
作者信息
- 1. 电站设备状态监测与控制教育部重点实验室,华北电力大学动力工程系,保定 071003
- 折叠
摘要
为了确定不同电势对碳纳米管内部CO2/[Bmim+][Tf2N-]离子液体在界面的双电层结构,采用分子动力学模拟的方法研究了二氧化碳/离子液体在不同电势下的热力学结构.通过对原子坐标进行变换直观的展示了原子分布特征.发现施加电势φ超过-4V后会形成双电层,随着电势的增加界面分层现象越来越明显,[Bmim+]离子的压力幅值变大且更靠近壁面,之后CO2聚集且原子间的平均距离减小.电势到达-10 V时双电层完全分层,近壁面区域可分为纯[Bmim+]离子和CO2/[Bmim+]离子混合区域.
Abstract
To determine the double electric layer structure of CO2/[Bmim+][Tf2N-]ionic liquid inside carbon nanotubes at different potentials,the thermodynamic structure of CO2/ionic liquid at different potentials was investigated by molecular dynamics simulations.The atomic distribution characteristics were visualized by transforming the atomic coordinates.It is found that the double electric layer is formed when the applied potential φ is greater than-4 V.With the increase of potential,the interfacial separation phenomena can be gradually observed,while the pressure of[Bmim+]ions becomes larger and closer to the wall.Then the CO2 aggregates and the average distance between atoms decreases.Once the potential reaches-10 V,the double electric layer is completely separated,and the near-wall region can be divided into a pure[Bmim+]ion and a mixed CO2/[Bmim+]ion region.
关键词
双电层/限域效应/界面效应/结构演变/分子动力学模拟Key words
electric double layer/confinement effect/interfacial effect/structural evolution/molec-ular dynamics simulation引用本文复制引用
基金项目
国家自然科学基金青年项目(52306083)
中央高校基本科研业务专项资金项目(2023MS119)
出版年
2024
NETL
NSTL
万方数据