Reactive Molecular Dynamics Simulation Data and Analysis Code for "Deriving Exposure-Consistent Hydrogen Boundary Conditions from Reactive Molecular Dynamics: Methane Decomposition on Nickel Surface

Abstract

This deposit contains the LAMMPS reactive molecular dynamics input scripts, ReaxFF Ni–C–H–O force-field parameter file, CH4 and H2O molecule templates, pre-built Ni(211) slab geometry, post-processing analysis scripts, and steady-state simulation outputs supporting the study "Deriving Exposure-Consistent Hydrogen Boundary Conditions from Reactive Molecular Dynamics: Methane Decomposition on Nickel Surface" by E-P.T Tebo, S. Karimzadeh, and T.-C. Jen, submitted to ACS Applied Energy Materials. Contents. Six LAMMPS production input scripts covering methane-only and methane–water exposures at 1000, 1250, and 1350 K; the pre-built Ni(211) slab data file (2880 atoms); the ReaxFF Ni–C–H–O parameter file; CH4 and H2O molecule templates; the Python post-processing scripts used to compute steady-state surface coverages, depth-resolved hydrogen partitioning, and the boundary-condition summary; and the corresponding raw ReaxFF species output files for each of the six production runs. Reproducibility. All input scripts run in LAMMPS with the REAXFF package. The random seeds, simulation box dimensions, ensemble settings, and analysis parameters required to reproduce every figure and table in the manuscript are documented in the Supporting Information of the manuscript and in the README.md file included in this deposit. Access. Files are under restricted access during peer review of the manuscript. Reviewers and the handling editor of ACS Applied Energy Materials may request access via the Zenodo deposit page. Public access will be enabled upon acceptance. Related publication. The DOI of the published article will be added to this deposit upon acceptance.