title: Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.
abstract: Because biological ionic channels play a key role in cellular transport phenomena, they have attracted extensive research interest for the design of biomimetic nanopores with high permeability and selectivity in a variety of technical applications. Inspired by the structure of K(+) channel proteins, we designed a series of oxygen doped graphene nanopores of different sizes by molecular dynamics simulations to discriminate between K(+) and Na(+) channel transport. The results from free energy calculations indicate that the ion selectivity of such biomimetic graphene nanopores can be simply controlled by the size of the nanopore; compared to K(+), the smaller radius of Na(+) leads to a significantly higher free energy barrier in the nanopore of a certain size. Our results suggest that graphene nanopores with a distance of about 3.9 Å between two neighboring oxygen atoms could constitute a promising candidate to obtain excellent ion selectivity for Na(+) and K(+) ions.
authors.affiliation: Department of Chemistry and Soft Matter Research Center, Zhejiang University, Hangzhou 310027, People's Republic of China. qiwang@zju.edu.cn michael.lijunl@gmail.com.
authors.forename: Yu
authors.initials: Y
authors.lastname: Kang
authors.forename: Zhisen
authors.initials: Z
authors.lastname: Zhang
authors.forename: Hui
authors.initials: H
authors.lastname: Shi
authors.forename: Junqiao
authors.initials: J
authors.lastname: Zhang
authors.forename: Lijun
authors.initials: L
authors.lastname: Liang
authors.forename: Qi
authors.initials: Q
authors.lastname: Wang
authors.forename: Hans
authors.initials: H
authors.lastname: Ågren
authors.forename: Yaoquan
authors.initials: Y
authors.lastname: Tu
mesh_terms: D001672:Biocompatible Materials / Q000737:chemistry* / Q000378:metabolism; D006108:Graphite / Q000737:chemistry*; D007473:Ion Channels / Q000737:chemistry / Q000378:metabolism; D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D058608:Nanopores; D011188:Potassium / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry*
chemical_list: D001672:Biocompatible Materials; D007473:Ion Channels; D007477:Ions; D006108:Graphite; D012964:Sodium; D011188:Potassium