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dc.contributor.authorWilliams, Christopher D, ; email: christopher.williams@manchester.ac.uk
dc.contributor.authorSiperstein, Flor R,
dc.contributor.authorCarbone, Paola,
dc.date.accessioned2021-09-17T00:40:34Z
dc.date.available2021-09-17T00:40:34Z
dc.date.issued2021-07-22
dc.identifierpubmed: 34477644
dc.identifierdoi: 10.1039/d1nr02169a
dc.identifier.citationNanoscale, volume 13, issue 32, page 13693-13702
dc.identifier.urihttp://hdl.handle.net/10034/625873
dc.descriptionFrom PubMed via Jisc Publications Router
dc.descriptionPublication status: ppublish
dc.description.abstractGraphene oxide (GO) membranes are highly touted as materials for contemporary separation challenges including desalination, yet understanding of the interplay between their structure and salt rejection is limited. K ion permeation through hydrated GO membranes was investigated by combining structurally realistic molecular models and high-throughput molecular dynamics simulations. We show that it is essential to consider the complex GO microstructure to quantitatively reproduce experimentally-derived free energy barriers to K permeation for membranes with various interlayer distances less than 1.3 nm. This finding confirms the non-uniformity of GO nanopores and the necessity of the high-throughput approach for this class of material. The large barriers arise due to significant dehydration of K inside the membrane, which can have as few as 3 coordinated water molecules, compared to 7 in bulk solution. Thus, even if the membranes have an average pore size larger than the ion's hydrated diameter, the significant presence of pores whose size is smaller than the hydrated diameter creates bottlenecks for the permeation process.
dc.languageeng
dc.sourceeissn: 2040-3372
dc.titleHigh-throughput molecular simulations reveal the origin of ion free energy barriers in graphene oxide membranes.
dc.typearticle
dc.date.updated2021-09-17T00:40:34Z


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