Molecular Dynamics and Monte Carlo
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* 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

Combustion simulation (DFTB)[image]

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

Surface deposition: Bouncing C₆₀[image]

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

Chemical Vapor Deposition[image]

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

Solid-liquid interface[image]

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

Combustion simulation (ReaxFF)[image]

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

ChemTraYzer2: Reactive MD Analysis[image]

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

Diffusion coefficient[image]

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

Ionic Conductivity[image]

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

Viscosity: Green-Kubo relation[image]

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

Stress-strain curve: Fracture point[image]

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

Young's modulus, yield point, Poisson's ratio[image]

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

Glass transition temperature[image]

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

Thermal expansion coefficient[image]

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

Bond boost: Cross-linked polymers[image]

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

CVHD: Bias for Rare Events[image]

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

Voltage profile from Grand-Canonical Monte Carlo[image]

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

Adsorption isotherm from Grand-Canonical Monte Carlo[image]

**Keywords:** ReaxFF, Catalysis, MOF, chemical potential, GCMC

eReaxFF: Electron transfer in MD[image]

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

Ionic liquid with APPLE&P[image]

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

Thermal conductivity from NEMD[image]

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