Molecular Dynamics and Monte Carlo¶

Combustion simulation

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

Surface deposition: Bouncing C₆₀

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

Simulating Chemical Vapor Deposition

Keywords: ReaxFF, chemical vapor deposition (CVD), molecule gun, accelerated dynamics

Solid-liquid interface

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

Reaction networks: ChemTraYzer

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

Detecting reactions from MD trajectories: ChemTraYzer2

Keywords: ReaxFF, MD, mixtures, combustion, reaction detection, reaction rates, ChemTraYzer2

Diffusion coefficient

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

Viscosity: Green-Kubo relation

Keywords: ForceField, pressure tensor autocorrelation function, post-MD analysis

Stress-strain curve: Fracture point

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

Young’s modulus, yield point, Poisson’s ratio

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

Glass transition temperature

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

Thermal expansion coefficient

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

Bond boost: Cross-linked polymers

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

CVHD: Bias for Rare Events

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

Voltage profile from Grand-Canonical Monte Carlo

Keywords: ReaxFF, Batteries, discharge voltage profiles, chemical potential, GCMC

eReaxFF: Electron transfer in MD

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

Ionic liquid with APPLE&P

Keywords: APPLE&P, ionic liquids, polarizable force-fields

Thermal conductivity via non-equilibrium molecular dynamics

Keywords: ForceField, thermal conductivity, materials, post-MD analysis, region-dependent thermostats