Article Title

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

Authors

Kai Song, State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Yong Long, Key Lab of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China
Xun Wang, Key Lab of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China
Gang Zhou, State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China

Keywords

alkali and alkaline earth cation-decorated graphene oxide (M-GO) membrane, organic solvent, permeability, transport, density functional theory

Abstract

ABSTRACT We perform detailed quantum chemical calculations to elucidate the origin and mechanism of the selective permeability of alkali and alkaline earth cationdecorated 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.

Graphical Abstract

DOI

https://doi.org/10.1007/s12274-017-1626-z

Publisher

Tsinghua University Press

Recommended Citation

Kai Song,Yong Long,Xun Wang,Gang Zhou, Theoretical investigations of transport properties of organic solvents in cation-functionalized graphene oxide membranes: Implications for drug delivery. NanoRes.2018, 11(1): 254–263