Molecular Dynamics and Monte Carlo

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Combustion simulation

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

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Surface deposition: Bouncing C₆₀

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

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Solid-liquid interface

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

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Reaction networks: ChemTraYzer

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

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Detecting reactions from MD trajectories: ChemTraYzer2

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

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Diffusion: MSD and VACF

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

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Viscosity: Green-Kubo relation

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

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Stress-strain curve: Fracture point

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

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

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

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Glass transition temperature

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

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Thermal expansion coefficient

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

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Bond boost: Cross-linked polymers

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

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CVHD: Bias for Rare Events

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

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Voltage profile from Grand-Canonical Monte Carlo

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

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eReaxFF: Electron transfer in MD

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

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Ionic liquid with APPLE&P

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