210 citations · 334 across the 15 of their papers we have counts for
3 papers · 1 filter
A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries
Chidozie Onwudinanti, Mike Pols, Geert Brocks +4
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it…
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen +7
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials scie…
Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study
Mike Pols, José Manuel Vicent-Luna, Ivo Filot +2
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation…