2 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…
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…