This repository contains the LAMMPS input scripts and force fields required to reproduce the results presented in On the modelling of hydrocarbon combustion in external electric fields with reactive molecular dynamics.
LAMMPS from 2 April 2025 or later (see the build directory for package information) is required to run the input scripts.
The following table describes the contents of this repository:
| Directory | Description |
|---|---|
| build | Build information |
| reaxff | Force fields and Gaussian exponents |
| q_carbondioxide_water | Charge analysis of one water molecule and one carbon dioxide molecule |
| q_water_two | Charge analysis of two water molecules |
| q_pmh_one | Charge analysis of one pentamethylheptane molecule |
| q_pmh_oxygen | Charge analysis of pentamethylheptane in oxygen |
| pmh_combustion | Equilibration and combustion of pentamethylheptane in oxygen |
| post_process | Python post-processing script to analyze kinetic energies |
This work is licensed under a Creative Commons Attribution 4.0 International License.
