Theoretical approach to the nanoporous phase diagram of carbon

摘要: Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as energy storage devices. An effort relate structural thermodynamical properties not explored an atomistic approach. In this work we present numerical strategies produce and study nanoporous structures, using molecular dynamics simulations many-body potential. We designed heating-quenching procedure thermodynamic region bounded by the critical, triple point densities ensemble 1750 atomic arrangements produced at different densities, quench rates, graphite diamond unit cells precursor structures. All these samples were numerically characterized through calculation free volumes, surface areas, radial distribution functions, structure factors. found particularly useful potential dependence with $sp^3$ hybridization content, determine phases clustering methods. Three related graphite-like, sponge-like, unstable states. showed that our results are compatible available experiments theoretical schemes, concluding use Tersoff is reliable choice structures low computational cost.