Analysis of the effect of organic solvent-sheet interfacial interaction on the exfoliation of sulfur-doped reduced graphene oxide sheets in a solvent system using molecular dynamics simulations

Title
Analysis of the effect of organic solvent-sheet interfacial interaction on the exfoliation of sulfur-doped reduced graphene oxide sheets in a solvent system using molecular dynamics simulations
Authors
구본철유남호유재상정하나진정운오유나최회길김영관김연직
Issue Date
2020-09
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 22-20672
Abstract
In this study, the effect of interfacial interaction between solvent and sheets on the exfoliation of sulfurdoped reduced graphene oxide (SrGO) sheets was studied, using molecular dynamics simulations. Four organic solvents of toluene, tetrahydrofuran, N-methyl-2-pyrrolidone, and sulfolane, were used in this simulation. An insertion simulation considering the size effect of insertion molecules was used to determine the insertion efficiency of the solvent molecules. The insertion efficiency of toluene was the best among the four solvents due to the influence of the effective thickness of the solvent. An exfoliation simulation considering electrostatic interaction was conducted to evaluate the exfoliation efficiency of the SrGO sheets. Unlike the insertion efficiency case, the sulfolane was found to have the best exfoliation efficiency among the four solvents, due to the strong electrostatic repulsion and weak attractive energy between the SrGO sheets. The exfoliation efficiency of the SrGO sheets was improved by increasing the sulfur content and the ratio of the thiol type to the total number of sulfur-doped groups. These results reveal that decreasing the attractive energy and increasing the electrostatic repulsion between the solvent and SrGO sheets are a useful way to improve the exfoliation efficiency of SrGO sheets.
URI
http://pubs.kist.re.kr/handle/201004/71815
ISSN
1463-9076
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KIST Publication > Article
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