6 papers
Molecular-to-polymeric crossover in ion diffusion in glyme-based electrolytes: from vehicular to hopping transport
Aicha Jani, Simon Gravelle, Pawel Wzietek +2
Ion transport in glyme-based electrolytes arises from a complex interplay between solvation structure, ion correlations, and polymer chain length. Here, combining pulsed-field grad…
A Set of Tutorials for the LAMMPS Simulation Package
Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger +1
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parall…
Giant mobility of surface-trapped ionic charges following liquid tribocharging
Zouhir Benrahla, Tristan Saide, Louis Burnaz +3
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy ge…
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
Simon Gravelle, Benoit Coasne, Christian Holm +1
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic mo…
Effect of thermal fluctuations on the average shape of a graphene nanosheet suspended in a shear flow
Simon Gravelle, Catherine Kamal, Lorenzo Botto
Graphene nanosheets display large hydrodynamic slip lengths in most solvents, and because of this, adopt a stable orientation in a shear flow instead of rotating when thermal fluct…
In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys
Ãngel DÃaz Carral, Simon Gravelle, Maria Fyta
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is give…