42 citations · 42 across the 3 of their papers we have counts for
4 papers
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…
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
Joshua D. Elliott, Mara Chiricotto, Alessandro Troisi +1
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we p…
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…
Dissipative scale effects in strain-gradient plasticity: the case of simple shear
Maria Chiricotto, Lorenzo Giacomelli, Giuseppe Tomassetti
We analyze dissipative scale effects within a one-dimensional theory, developed in [L. Anand et al. (2005) J. Mech. Phys. Solids 53], which describes plastic flow in a thin strip u…