Tagged: ReaxFF

Molecular Dynamics And Monte Carlo

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

Parametrization

• ParAMS Parametrization

Structure And Reactivity

• Gibbs Free Energy in Heterogeneous Catalysis
• Adsorption Site Study on Pt(111)
• Cluster Growth: Cobalt Clusters
• PES Exploration: Water dissociation on an oxide surface

Workflows And Automation

• Reactions Discovery