Dynamic formation and breakup of small clusters of graphene nanoparticles in shear flow

Graphene nanoparticles have a tendency to form clusters in water due to an unfavorable surface energy (i.e. graphene don't like water very much). Under shear flow, the shear stress applied by the fluid can detach the graphene layers from each others, a process at the basis of liquid phase exfoliation.
In the present video, we can see the dynamic formation and breakup of the clusters.
Our publication: journals.aps.org/prfluids/abstract/10.1103/PhysRevFluids.6.034303
Simulation's details: molecules of hexabenzocoronene (sometimes referred to as the "molecular equivalent of graphene", or "graphene quantum dot") are immersed in water. A linear shear flow is imposed by two translating walls. The simulation is made using LAMMPS, the rendering using VMD. The shear rate is 1e-4 fs-1 (corresponding to a Pe ~ 100), the temperature 300 K. The structure of the hexabenzocoronene molecules has been downloaded from the ATB repository atb.uq.edu.au/.
A LAMMPS script with one single hexabenzocoronene molecule is available here, and easily be adapted to study the multiple particle case: github.com/simongravelle
My personal page: simongravelle.github.io
LAMMPS tutorials: lammpstutorials.github.io
This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 715475).

Category : ALLONE

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