Na+ and K+ ion selectivity by size-controlled biomimetic graphene nanopores
2014 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 6, no 18, 10666-10672 p.Article in journal (Refereed) Published
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 A between two neighboring oxygen atoms could constitute a promising candidate to obtain excellent ion selectivity for Na+ and K+ ions.
Place, publisher, year, edition, pages
2014. Vol. 6, no 18, 10666-10672 p.
Biomimetics, Free energy, Graphene, Ions, Molecular dynamics, Oxygen, Cellular transport, Channel proteins, Free-energy calculations, High permeability, Ion selectivity, Molecular dynamics simulations, Research interests, Technical applications
IdentifiersURN: urn:nbn:se:kth:diva-153409DOI: 10.1039/c4nr01383bISI: 000341020700032ScopusID: 2-s2.0-84906542603OAI: oai:DiVA.org:kth-153409DiVA: diva2:753923
QC 201410092014-10-092014-10-032014-12-12Bibliographically approved