Template-based bicontinuous nanoporous graphene: Computational design, thermal stability, and mechanical response

L Yang and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 260, 114135 (2025).

DOI: 10.1016/j.commatsci.2025.114135

This study presents a computational framework for generating bicontinuous nanoporous graphene (BNG) structures using molecular dynamics simulations. The methodology integrates a bicontinuous nanoporous template, surface meshing, systematic mesh replacement with sp(2)-bonded carbon atoms, and thermal annealing to relax the structure and minimize defects. A representative BNG, with an average pore size of 1.7 nm, exhibits high thermal stability with a melting point of 4470 K. Mechanical analysis reveals pronounced anisotropy, with tensile simulations along the principal directions showing distinct Young's moduli: 65.4 GPa (x), 46.3 GPa (y), and 58.5 GPa (z), and an ultimate tensile strength of 21.4 GPa achieved along the z direction. Under compression, the structure displays three deformation regimes: linear elasticity ( epsilon < 0.03) nonlinear elasticity (0.03 < epsilon < 0.35) and plastic densification ( epsilon > 0.35) , with full topological and dimensional recovery observed in the elastic regimes. This computational study provides a robust strategy for designing BNG architectures with tunable porosity and mechanical properties, with potential applications in gas separation, adsorption, and energy storage.

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