| 15 Apr 2025
Investigation of soot precursor molecules during inception by acetylene pyrolysis using reactive molecular dynamics
Data sets
Investigation of soot precursor molecules during inception by acetylene pyrolysis using reactive molecular dynamics https://doi.org/10.5281/zenodo.15162017
Model code and software
Fast Parallel Algorithms for Short-Range Molecular Dynamics (https://www.lammps.org/download.html) https://doi.org/10.1006/jcph.1995.1039
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations (https://github.com/yiming-xu/LAMMPS_Simulation/tree/master/ChemTraYzer_2.0/py3) https://doi.org/10.1021/acs.jctc.5b00201
Molecular arrangement and fringe identification and analysis from molecular dynamics (MAFIA-MD): A tool for analyzing the molecular structures formed during reactive molecular dynamics simulation of hydrocarbons (https://github.com/comp-comb/MAFIA-MD) https://doi.org/10.1016/j.cpc.2022.108325
