Molecular Dynamics and Monte Carlo¶
- Burning Isooctane
- The Bouncing Buckyball
- Water on an aluminum surface
- Burning methane
- Snapping Polyacetylene Chain
- Battery discharge voltage profiles using Grand Canonical Monte Carlo
- Realistic-temperature fuel pyrolysis with collective variable-driven hyperdynamics (CVHD)
- Polymer structures with the bond boost acceleration method
- Mechanical properties of epoxy polymers
- Li-Ion Diffusion Coefficients in cathode materials
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