Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. However, the microscale and nanoscale fluid-structure processes controlling the exfoliation are not fully understood. Here, we perform non-equilibrium molecular dynamics simulations of a defect-free graphite nanoplatelet suspended in a shear flow and measure the critical shear rate needed for the exfoliation to occur. We compare for different solvents, including water and N-methyl-pyrrolidone, and nanoplatelets of different lengths. Using a theoretical model based on a balance between the work done by viscous shearing forces and the change in interfacial energies upon layer sliding, we are able to predict the critical shear rates measured in simulations. We find that an accurate prediction of the exfoliation of short graphite nanoplatelets is possible only if both hydrodynamic slip and the fluid forces on the graphene edges are considered and if an accurate value of the solid–liquid surface energy is used. The commonly used “geometric-mean” approximation for the solid–liquid energy leads to grossly incorrect predictions.
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14 March 2020
Research Article|
March 09 2020
Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation Available to Purchase
Special Collection:
2D Materials
Simon Gravelle
;
Simon Gravelle
a)
1
School of Engineering and Material Science, Queen Mary University of London
, London, United Kingdom
a)Author to whom correspondence should be addressed: [email protected]
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Catherine Kamal
;
Catherine Kamal
1
School of Engineering and Material Science, Queen Mary University of London
, London, United Kingdom
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Lorenzo Botto
Lorenzo Botto
a)
1
School of Engineering and Material Science, Queen Mary University of London
, London, United Kingdom
2
Process and Energy Department, 3ME Faculty of Mechanical, Maritime and Materials Engineering, TU Delft
, Delft, The Netherlands
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Simon Gravelle
1,a)
Catherine Kamal
1
Lorenzo Botto
1,2,a)
1
School of Engineering and Material Science, Queen Mary University of London
, London, United Kingdom
2
Process and Energy Department, 3ME Faculty of Mechanical, Maritime and Materials Engineering, TU Delft
, Delft, The Netherlands
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on 2D Materials.
J. Chem. Phys. 152, 104701 (2020)
Article history
Received:
December 06 2019
Accepted:
February 04 2020
Citation
Simon Gravelle, Catherine Kamal, Lorenzo Botto; Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation. J. Chem. Phys. 14 March 2020; 152 (10): 104701. https://doi.org/10.1063/1.5141515
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