3 papers
physics.flu-dyn2022
Wettability of graphite under 2D confinement
Zixuan Wei, Mara Chiricotto, Joshua D. Elliott +2
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graph…
cond-mat.mtrl-sci2020
A QM/MD coupling method to model the ion-induced polarization of graphene
Joshua D Elliott, Alessandro Troisi, Paola Carbone
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The…
cs.DC2019
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…