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cond-mat.mtrl-sci2026
Bridging simulation length scales with cellular automata
John J. Karnes, Esteban D. Gadea, Shakkira Erimban +2
Multiscale simulation requires coupling physics models that operate at different characteristic length and time scales, because no single method spans the range needed for most pro…
cond-mat.mtrl-sci2022★ 12 cited
Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain-Growth Polymerization
John J. Karnes, Todd H. Weisgraber, Caitlyn C. Cook +7
We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the c…