Molecular Dynamics and Monte Carlo


Burning Isooctane

Keywords: DFTB, Combustion, MD, Builder, NHC Thermostat, molecule detection


The Bouncing Buckyball

Keywords: ReaxFF, graphene, creating slabs, molecular dynamics, molecule gun,


Water on an aluminum surface

Keywords: ReaxFF, surfaces, adsorption, creating slabs, solvents, region-dependent thermostats


Burning methane

Keywords: ReaxFF, creating mixtures, combustion, reaction network, ChemTraYzer


Snapping Polyacetylene Chain

Keywords: ReaxFF, polymers, mechanical properties, volume regimes, stress/strain


Battery discharge voltage profiles using Grand Canonical Monte Carlo

Keywords: ReaxFF, LiS battery, discharge voltage profiles, chemical potential, GCMC


Realistic-temperature fuel pyrolysis with collective variable-driven hyperdynamics (CVHD)

Keywords: ReaxFF, Metadynamics, MD acceleration techniques, biased MD, rare events, builder, bias deposition


Polymer structures with the bond boost acceleration method

Keywords: ReaxFF, crosslinked epoxy polymer, Polymerization, MD acceleration techniques


Mechanical properties of epoxy polymers

Keywords: ReaxFF, mechanical properties, stress/strain, Young’s modulus, yield points, Volume Regime


Li-Ion Diffusion Coefficients in cathode materials

Keywords: ReaxFF, Batteries, diffusion coefficients, molecular dynamics, simulated annealing