Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants

Kane W.J. Heard, Cian Bartlam, Christopher D. Williams, Junru Zhang, Aula A. Alwattar, Mark S. Little, Adam V.S. Parry, Fiona M. Porter, Mark A. Vincent, Ian H. Hillier, Flor R. Siperstein, Aravind Vijayaraghavan, Stephen G. Yeates, Peter Quayle

Research output: Contribution to journalArticlepeer-review


This study presents preliminary experimental data suggesting that sodium 4-(pyrene-1-yl)butane-1-sulfonate (PBSA), 5, an analogue of sodium pyrene-1-sulfonate (PSA), 1, enhances the stability of aqueous reduced graphene oxide (RGO) graphene dispersions. We find that RGO and exfoliated graphene dispersions prepared in the presence of 5 are approximately double the concentration of those made with commercially available PSA, 1. Quantum mechanical and molecular dynamics simulations provide key insights into the behavior of these molecules on the graphene surface. The seemingly obvious introduction of a polar sulfonate head group linked via an appropriate alkyl spacer to the aromatic core results in both more efficient binding of 5 to the graphene surface and more efficient solvation of the polar head group by bulk solvent (water). Overall, this improves the stabilization of the graphene flakes by disfavoring dissociation of the stabilizer from the graphene surface and inhibiting reaggregation by electrostatic and steric repulsion. These insights are currently the subject of further investigations in an attempt to develop a rational approach to the design of more effective dispersing agents for rGO and graphene in aqueous solution.

Original languageEnglish
Pages (from-to)1969-1981
Number of pages13
JournalACS Omega
Issue number1
Early online date25 Jan 2019
Publication statusPublished - 31 Jan 2019

Research Beacons, Institutes and Platforms

  • Manchester Institute of Biotechnology
  • National Graphene Institute
  • Dalton Nuclear Institute


Dive into the research topics of 'Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants'. Together they form a unique fingerprint.

Cite this