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

Glass transition temperatures of thermoset polymers

Keywords: ReaxFF, simulated annealing, density, glass transition temperature

Thermal expansion coefficients of thermoset polymers

Keywords: ReaxFF, simulated annealing, strain, thermal expansion coefficient

Li-Ion Diffusion Coefficients in cathode materials

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

eReaxFF: Electron transfer through a hydrocarbon radical

Keywords: ReaxFF, Batteries, charge transfer, eReaxFF, ACKS2, molecular dynamics