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Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface.

Qizhang Jia1, Cheng Yang1, B Jill Venton1

  • 1Department of Chemistry, University of Virginia, Charlottesville.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 23, 2021
PubMed
Summary

Molecular dynamics simulations reveal dopamine rapidly adsorbs to graphene surfaces. Protonation slows diffusion, while oxidation speeds it up, offering insights for carbon electrode design.

Keywords:
dopamine diffusion, fast scan cyclic voltammetry, graphene microelectrode, molecular dynamics, nanomaterials

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Area of Science:

  • Electrochemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Carbon microelectrodes are crucial for in vivo neurotransmitter detection.
  • Optimization of carbon surfaces is key for enhanced electrode performance.
  • Atomistic understanding of neurotransmitter behavior at electrode surfaces is limited.

Purpose of the Study:

  • To investigate the surface diffusion and orientation of dopamine and its derivatives on graphene.
  • To elucidate the influence of protonation and oxidation on dopamine's surface dynamics.
  • To provide atomistic insights into neurotransmitter interactions with carbon electrode materials.

Main Methods:

  • Molecular dynamics simulations were employed.
  • The study focused on dopamine (DA), dopamine-o-quinone (DOQ), and their protonated forms.
  • Simulations were performed on the pristine basal plane of flat graphene in an aqueous environment.

Main Results:

  • All dopamine species exhibited rapid adsorption to the graphene surface, persisting even without applied potential or surface defects.
  • Adsorbed and fully solvated dopamine showed similar diffusivities.
  • Protonated species diffused slower than neutral forms, while oxidized forms diffused faster.
  • Molecular structure was minimally influenced by the graphene lattice, but vertical amine group placement depended on charge.
  • Solvation significantly impacted surface diffusivities.

Conclusions:

  • Dopamine rapidly diffuses on graphene surfaces, even without an applied potential.
  • These findings provide a foundational understanding for advanced carbon material electrode simulations.
  • The study offers critical insights into neurotransmitter dynamics at the aqueous-graphene interface.