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Research Article

Theoretical investigations of transport properties of organic solvents in cation-functionalized graphene oxide membranes: Implications for drug delivery

Kai Song1Yong Long2Xun Wang2( )Gang Zhou1( )
State Key Laboratory of Chemical Resource EngineeringBeijing University of Chemical TechnologyBeijing100029China
Key Lab of Organic Optoelectronics and Molecular EngineeringDepartment of ChemistryTsinghua UniversityBeijing100084China
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Abstract

We perform detailed quantum chemical calculations to elucidate the origin and mechanism of the selective permeability of alkali and alkaline earth cation-decorated graphene oxide (M-GO) membranes to organic solvents. The results show that the selectivity is associated mainly with the transport properties of solvents in the membranes, which depends on two regions of the flow path: the sp3 C–O matrix of the GO sheets and the cation at the center of the hexagon rather than the sp2 region. According to the delocalization of π states in sp2 regions, we propose a design guide for high-quality M-GO membranes. The solvent–cation interaction essentially causes directional transport of molecules in the M-GO membranes under the transmembrane pressure, indicating a site-to-site mechanism. The solvent–sp3 C–O matrix interaction may inhibit molecular transport between two fixed cations by consuming energy. The competition between energy consumption by the solvent–cation interaction and energy expenditure by the solvent–sp3 C–O matrix interaction leads to various transport properties of solvents and thus allows for the selective permeability of the M-GO membranes. Findings from the study are helpful for the future design of multifunctional M-GO macro-membranes as cost-effective solution nanofilters in chemical, biological, and medical applications.

Nano Research
Pages 254-263
Cite this article:
Song K, Long Y, Wang X, et al. Theoretical investigations of transport properties of organic solvents in cation-functionalized graphene oxide membranes: Implications for drug delivery. Nano Research, 2018, 11(1): 254-263. https://doi.org/10.1007/s12274-017-1626-z

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Received: 07 March 2017
Revised: 10 April 2017
Accepted: 11 April 2017
Published: 09 June 2017
© Tsinghua University Press and Springer-Verlag GmbH Germany 2017
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