Classical molecular dynamics data for fixed-loading para-hydrogen confined in armchair carbon nanotubes

This dataset contains simulation input files, Slurm job scripts, analysis scripts,processed data, and reproducibility notes associated with the manuscript: "Molecular structure and axial diffusion of confined para-hydrogen in armchaircarbon nanotubes: A fixed-loading classical molecular dynamics study". The dataset supports classical Lennard-Jones molecular dynamics simulations ofpara-hydrogen confined in armchair CNT(n,n) nanotubes with n = 10, 15, 20, and 25over the temperature range 14–100 K under fixed-loading conditions. The archivedmaterials include input files, processed diffusion coefficients, radial densityprofiles, energetic descriptors, plotting data, and scripts used to reproducethe main figures and tables. Large raw trajectory files are not included because of file-size limitations,but they are available from the corresponding author upon reasonable request.