Raw Data for "Interface Engineering of Helium Confinement in Argon-Preplated MCM-41 Nanopores"

ArMCM raw and derived data This directory contains the large LAMMPS trajectory data and associated derived observables for: Rahul Soni, Nathan S. Nichols, Sutirtha Paul, Garfield Warren, Paul Sokol, and Adrian Del Maestro, "Interface Engineering of Helium Confinement in Argon-Preplated MCM-41 Nanopores" (2026). arXiv:2608.05603, DOI: 10.48550/arXiv.2608.05603 . The companion code, smaller processed data products, input files, and figure scripts are in DelMaestroGroup/papers-code-ArMCMTPI . An archived release of that software is available at DOI: 10.5281/zenodo.21814518 . Scope The data payload (excluding README.md) contains 1,842 plain-text files and is 2,903,593,578 bytes (2.704 GiB). It contains: 805 raw, Ar-only LAMMPS trajectories; per-seed and seed-averaged radial-density profiles; per-seed and seed-averaged cylindrical Ar-Ar pair correlations; first- and second-layer occupancy tables; bare-MCM and Ar-preplated-MCM helium test-particle-insertion (TPI) grids; radial, transverse, corrugation, uncertainty, and screening products; and local copies of two analysis scripts. No full MCM framework trajectories, GCMC number-statistics files, neutron data, Gaussian-process arrays, or figure files are included here. Those products are either in the companion repository or are outside the scope of this archive. Directory layout data/lammps/ ├── Ar_dumpfiles/ │ ├── Seed_1/ ... Seed_5/ # 324 files per seed │ ├── radial_rho_vs_r_mu*_seedavg.dat # 161 seed-averaged profiles │ ├── gr_cyl_mu-11.45_seedavg.dat │ ├── N1_N2_vs_mu.txt │ ├── sorted_N1_N2_file.txt │ ├── monolayer_analysis.txt │ └── analyze_monolayer_from_radial.sh └── TPI_data/ ├── He_TPI_*_bareMCM.dat ├── He_TPI_U_vs_r_MCM.dat ├── bareMCM_RMS_corrugration.dat └── multisnapseed_data/ ├── He_TPI_*_seed*_snap*.dat ├── He_TPI_*_avg*.dat └── RMS_corrugation_ArMCM/ Ar_dumpfiles/ is about 1.8 GiB and TPI_data/ is about 922 MiB. Full details can be found in the uploaded README.md file.