Prehistory probability distribution of ion transition through graphene nanopore

EasyChair Preprint 930

Abstract

We analyze selective ionic conduction through an artificial nanopore in a single graphene sheet, using molecular dynamics simulations and the prehistory probability distribution. We assess position-dependent changes in the number and orientation of water molecules in the first and second hydration shells of the ion as it crosses the nanopore. We reveal coupling between an ionic double layer near the sheet to the statistical properties of the hydration shells.

Keyphrases: Brownian Dynamics, Graphene nanopore, ion permeation, molecular dynamics, prehistory probability distribution, transport coefficient

@booklet{EasyChair:930,
  author    = {Carlo Guardiani and Miroslav Barabash and William Gibby and Dmitry Luchinsky and Igor Khovanov and Peter McClintock},
  title     = {Prehistory probability distribution of ion transition through graphene nanopore},
  doi       = {10.29007/46wd},
  howpublished = {EasyChair Preprint 930},
  year      = {EasyChair, 2019}}