Oh, Yuna Choi, Hoi Kil Jung, Hana Jin, Jeong-Un Kim, Young-Kwan You, Nam-Ho Ku, Bon-Cheol Kim, Yonjig Yu, Jaesang 2024-01-19T16:32:58Z 2024-01-19T16:32:58Z 2021-09-02 2020-09-28 1463-9076 https://pubs.kist.re.kr/handle/201004/118092 In this study, the effect of interfacial interaction between solvent and sheets on the exfoliation of sulfur-doped 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. English ROYAL SOC CHEMISTRY LIQUID-PHASE EXFOLIATION DISPERSION REDUCTION COMPOSITE GRAPHITE 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 Article 10.1039/d0cp03498c 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.22, no.36, pp.20665 - 20672 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 36 20665 20672 scie scopus 000572458900041 2-s2.0-85091567200 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article LIQUID-PHASE EXFOLIATION DISPERSION REDUCTION COMPOSITE GRAPHITE