Molecular Dynamics and Monte Carlo


Combustion simulation (DFTB)

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


Surface deposition: Bouncing C₆₀

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


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


Combustion simulation (ReaxFF)

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


ChemTraYzer2: Reactive MD Analysis

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


Viscosity of an ionic liquid with APPLE&P

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


Thermal conductivity from NEMD

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