Study on the Structural Characterization of Double Electric Layer in Small Aperture Carbon Nanotube Under Constant Potential Condition
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.
electric double layerconfinement effectinterfacial effectstructural evolutionmolec-ular dynamics simulation
NETL
NSTL
万方数据
