Structural and Thermal Properties of 3D Pillared Graphene Architectures for Thermal Energy Storage

Supporting Dataset for “Structural and Thermal Properties of 3D Pillared Graphene Architectures for Thermal Energy Storage” (METAL 2026) Description:This dataset contains all input files, LAMMPS data files, log files, final structures, and figures from the molecular dynamics simulations of 3D pillared graphene architectures for thermal energy storage. Full calculation details, formulas, and reproducibility instructions are provided in Calculation_Details.md. Simulation Summary:- Software: LAMMPS- Potential: AIREBO- Ensemble: NVT at 350 K- Timestep: 0.25 fs- Total time: 375 ps- Structures: 4-ring, 6-ring, and 8-ring CNT pillars (626 atoms each) Files Included:- lammps_md_350K.in → Main LAMMPS input script- PG_4rings_data.lammps → 4-ring structure- PG_6rings_data.lammps → 6-ring structure- PG_8rings_data.lammps → 8-ring structure (main one used in paper)- log.lammps → Thermo output used for C_V calculation- pillared_graphene_*_*.xyz → Final equilibrated structures (4 files)- All .png files → MSD plots and structure visualizations- Calculation_Details.md → Complete calculation explanation + formulas (matches the paper exactly) All files needed to reproduce the results in the METAL 2026 paper are included in this folder.