Jump to main content
Jump to site search

Issue 24, 2017
Previous Article Next Article

Molecular dynamics simulations of solvent-exfoliation and stabilization of graphene with the assistance of compressed carbon dioxide and pyrene–polyethylene glycol

Author affiliations

Abstract

In this work we carried out molecular dynamics (MD) simulations to explore the mechanism of solvent-exfoliation and stabilization of graphene in the presence of (compressed) carbon dioxide (cpCO2), p-xylene and pyrene–polyethylene glycol (Py–PEG) polymers. We studied the role of each component in graphene exfoliation and stabilization by setting different experimental variables. The simulation results show that the cpCO2 molecules played a “wedge” role in the exfoliation process, firstly wedging into the interlayer, and then helping solvent molecules to insert into the interlayer. The solvent molecules between the graphene sheets are the main reasons that graphene exfoliation is achieved. And the Py–PEG polymer chains mainly act as stabilizers to prevent the exfoliated graphene sheets from restacking. This work provides detailed theoretical clues to better understand the mechanism of exfoliation and stabilization of graphene.

Graphical abstract: Molecular dynamics simulations of solvent-exfoliation and stabilization of graphene with the assistance of compressed carbon dioxide and pyrene–polyethylene glycol

Back to tab navigation

Publication details

The article was received on 27 Feb 2017, accepted on 29 May 2017 and first published on 31 May 2017


Article type: Paper
DOI: 10.1039/C7CP01277B
Citation: Phys. Chem. Chem. Phys., 2017,19, 16062-16070
  •   Request permissions

    Molecular dynamics simulations of solvent-exfoliation and stabilization of graphene with the assistance of compressed carbon dioxide and pyrene–polyethylene glycol

    X. Xu, L. Cai, X. Zheng and Q. Xu, Phys. Chem. Chem. Phys., 2017, 19, 16062
    DOI: 10.1039/C7CP01277B

Search articles by author

Spotlight

Advertisements