135 citations · 751 across the 43 of their papers we have counts for
4 papers · 1 filter
Voltage equilibration for reactive atomistic simulations of electrochemical processes
Nicolas Onofrio, Alejandro Strachan
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemi…
Atomistic simulations of amorphous polymers in the cloud with PolymerModeler
Benjamin P. Haley, Chunyu Li, Nathaniel Wilson +2
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in…
Stability and Migration of Small Copper Clusters in Amorphous Dielectrics
David M. Guzman, Nicolas Onofrio, Alejandro Strachan
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the ca…
Mesoscale simulations of shockwave energy dissipation via chemical reactions
Edwin Antillon, Alejandro Strachan
We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reac…