Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm - Xiao, Yuanyuan; Zheng, Mo; Li, Xiaoxia; Ren, Chunxing (Journal of chemical theory and computation, 2024)
Keywords: Algorithms; Automation; Heptanes; Hydrocarbon fuels; Hydrocarbons; Kinetics; Methane; Molecular dynamics; Octane; Oxidation; Pyrolysis; Rate constants; Reaction kinetics; Reaction Mechanisms; Scale (corrosion); Simulation