Exploring the pore charge dependence of K⁺ and Cl^- permeation across a graphene monolayer: a molecular dynamics study.

ABSTRACT: Selective permeation through graphene nanopores is attracting increasing interest as an efficient and cost-effective technique for water desalination and purification. In this work, using umbrella sampling and molecular dynamics simulations with constant electric field, we analyze the influence of pore charge on potassium and chloride ion permeation. As pore charge is increased, the barrier of the potential of mean force (PMF) gradually decreases until it turns into a well split in two subminima. While in the case of K⁺ this pattern can be explained as an increasing electrostatic compensation of the desolvation cost, in the case of Cl^- the pattern can be attributed to the accumulation of a concentration polarization layer of potassium ions screening pore charge. The a

SUBMITTER: Guardiani C 

PROVIDER: S-EPMC9065459 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature