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A Set of Tutorials for the LAMMPS Simulation Package
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and …
Simon Gravelle
,
Jacob R Gissinger
,
Axel Kohlmeyer
Posted Jan 1, 2025
Link
Adsorption Selectivity of Water-Ethanol Mixtures on Organosilica Surfaces: Role of Hydrophilicity
The competition between hydrophilic and hydrophobic interactions in water-ethanol mixtures gives rise to abnormal properties, such as …
Simon Gravelle
,
Benoit Coasne
Posted Jan 1, 2025
Link
Effect of thermal fluctuations on the average shape of a graphene nanosheet suspended in a shear flow
Graphene nanosheets display relatively large hydrodynamic slip lengths in most solvents and, because of this, adopt a stable …
Simon Gravelle
,
Catherine Kamal
,
Lorenzo Botto
Posted Jan 1, 2025
Link
Exploring the Impact of Minor Water Content on Polymer Electrolytes with Molecular Dynamics
Solid-state polymer electrolytes (SPEs) are increasingly favored over liquid electrolytes for emerging energy storage devices due to …
Aysha Siddika Asha
,
Mubeen Jamal
,
Simon Gravelle
,
Maricris L Mayes
,
Caiwei Shen
Posted Jan 1, 2025
Link
Giant mobility of surface-trapped ionic charges following liquid tribocharging
The sliding motion of aqueous droplets on hydrophobic surfaces leads to charge separation at the trailing edge, with implications from …
Zouhir Benrahla
,
Tristan Saide
,
Louis Burnaz
,
Emilie Verneuil
,
Simon Gravelle
,
Jean Comtet
Posted Jan 1, 2025
Link
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation …
Simon Gravelle
,
Benoit Coasne
,
Christian Holm
,
Alexander Schlaich
Posted Jan 1, 2025
Link
In silico design and prediction of metastable quaternary phases in Cu–Ni–Si–Cr alloys
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer …
Ángel Díaz Carral
,
Simon Gravelle
,
Maria Fyta
Posted Jan 1, 2024
Link
Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics
Interfacial processes involving metal (oxyhydr)oxide phases are important for the mobility and bioavailability of nutrients and …
Ardalan Hayatifar
,
Simon Gravelle
,
Beatriz D Moreno
,
Valerie a Schoepfer
,
Matthew BJ Lindsay
Posted Jan 1, 2024
Link
Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG–water mixtures
NMR relaxometry is a powerful and well-established experimental approach for characterizing dynamic processes in soft matter systems. …
Simon Gravelle
,
David Beyer
,
Mariano Brito
,
Alexander Schlaich
,
Christian Holm
Posted Jan 1, 2023
Link
NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations
The evaporation of water from bare soil is often accompanied by the formation of a layer of crystallized salt, a process that must be …
Simon Gravelle
,
Sabina Haber-Pohlmeier
,
Carlos Mattea
,
Siegfried Stapf
,
Christian Holm
,
Alexander Schlaich
Posted Jan 1, 2023
Link
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