Molecular Dynamics and Monte Carlo

• Combustion simulation (DFTB)
• Combustion simulation (ReaxFF)
• Surface deposition: Bouncing C₆₀
• Chemical Vapor Deposition
• Solid-liquid interface
• ChemTraYzer2: Reactive MD Analysis
• Diffusion coefficient
• Ionic Conductivity
• Viscosity: Green-Kubo relation
• Thermal conductivity from NEMD
• Stress-strain curve: Fracture point
• Young’s modulus, yield point, Poisson’s ratio
• Glass transition temperature
• Thermal expansion coefficient
• Bond boost: Cross-linked polymers
• CVHD: Bias for Rare Events
• Voltage profile from Grand-Canonical Monte Carlo
• Adsorption isotherm from Grand-Canonical Monte Carlo
• eReaxFF: Electron transfer in MD
• Ionic liquid with APPLE&P
• Reaction Boost (targeted MD): bond-making and breaking
• Reaction Boost (targeted MD): RMSD
• Molecular Dynamics with Python

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

Ionic Conductivity

Keywords: Amber95, ionic conductivity, molecular dynamics, aqueous solution

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

Adsorption isotherm from Grand-Canonical Monte Carlo

Keywords: ReaxFF, Catalysis, MOF, 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, viscosity

Thermal conductivity from NEMD

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