About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Molecular-Dynamics-Guided Generation, Thermal Stability, and Mechanical Properties of Bicontinuous Nanoporous Graphene |
| Author(s) |
Li Yang, Paulo S Branicio |
| On-Site Speaker (Planned) |
Li Yang |
| Abstract Scope |
Bicontinuous nanoporous graphene (BNG) combines graphene’s high surface area and electrical conductivity with a robust three-dimensional architecture, offering promise for gas separation, adsorption, and structural energy-storage devices. Yet, quantitative guidelines for tuning porosity and mechanical strength remain elusive. We present an atomistic workflow that transforms a bicontinuous minimal-surface template into a defect-lean, sp˛-bonded carbon network using surface meshing, node replacement, and high-temperature annealing in large-scale molecular-dynamics simulations. BNG exhibits an average melting temperature 4,470 K, underscoring exceptional thermal resilience. Uniaxial tension yields a Young’s modulus of 58.5 GPa and fully reversible deformation up to 27% strain. Compression simulations reveal three regimes—linear elastic, nonlinear elastic, and plastic densification—with full dimensional and topological recovery below 35% strain. These results establish clear structure–property relationships and offer a computational blueprint for designing nanoporous carbon materials with tunable thermal and mechanical properties, enabling predictive control for advanced adsorption, separation, and energy-storage applications. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |