255 citations · 527 across the 11 of their papers we have counts for
12 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
Ángel Díaz 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…
Liquid exfoliation of multilayer graphene in sheared solvents: a molecular dynamics investigation
Simon Gravelle, Catherine Kamal, Lorenzo Botto
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. But the m…
Flow-Induced Shift of the Donnan Equilibrium for Ultra-Sensitive Mass Transport Measurement Through a Single Nanochannel
Simon Gravelle, Christophe Ybert
Despite mass flow is arguably the most elementary transport associated to nanofluidics, its measurement still constitutes a significant bottleneck for the development of this promi…
Carbon membranes for efficient water-ethanol separation
Simon Gravelle, Hiroaki Yoshida, Laurent Joly +2
We demonstrate, on the basis of molecular dynamics simulations, the possibility of an efficient water-ethanol separation using nanoporous carbon membranes, namely carbon nanotube m…
Anomalous capillary filling and wettability reversal in nanochannels
Simon Gravelle, Christophe Ybert, Lydéric Bocquet +1
This work revisits capillary filling dynamics in the regime of nanometric to subnanometric channels. Using molecular dynamics simulations of water in carbon nanotubes, we show that…
Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport
Simon Gravelle, Laurent Joly, Christophe Ybert +1
In fluid transport across nanopores, there is a fundamental dissipation that arises from the connection between the pore and the macroscopic reservoirs. This entrance effect can hi…
Optimizing water permeability through the hourglass shape of aquaporins
Simon Gravelle, Laurent Joly, François Detcheverry +3
The ubiquitous aquaporin channels are able to conduct water across cell membranes, combining the seemingly antagonist functions of a very high selectivity with a remarkable permeab…