8-12 July 2019
Cité des Congrès
Europe/Paris timezone

Molecular dynamics’ simulations of carbon structure with LAMMPS

Not scheduled
2h 30m
Auditorium 450 (Cité des Congrès)

Auditorium 450

Cité des Congrès

5, rue de Valmy, Nantes, France Site web : https://lacite-nantes.fr/


Tanguy Colleu-Banse ({UAI}0440984F)


The first part of this work focuses on finding a potential to describe graphitic materials with their registry dependance. Five different potential have been studied by checking the C-C bond-lengh in Graphene, the interlayer distance in Graphite, the binding energy shift for different stacking configuration and the diametre at which collapsed carbon nanotubes (CCNT) are more stable than carbon nanotubes. The second part is about studying chiral CCNT's self-twisting through thermal treatment simulation in a NVT environment with a focus on the registry's implication.

Graphite binding energy registry dependance (left), Chiral CCNT (up right),Moiré pattern on a Chiral CCNT (down right)

Choix de session parallèle Autres: Matière Condensée

Primary author

Tanguy Colleu-Banse ({UAI}0440984F)


Anthony Impellizzeri (IMN Nantes) Dr Jeremy Rio (IMN Nantes) Yuman Sayed-Ahmad Baraza (IMN Nantes) Dr Xiaoyang Che (IMN Nantes / CRPP Bordeaux) Christopher EWELS ({CNRS}UMR6502)

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