Molecular Description of Mechanical Structure–Property Relationships of Nanostructured Porous Carbon

Abstract

A thermodynamic approach is proposed to model and simulate nanostructured porous carbon using all-atom molecular dynamics simulations. In this work, molecular dynamics models with a size of 800000 atoms have been developed and applied to analyze their mechanical structure–property relations. Models are generated for a wide range of densities (0.59–0.14 g cm–3), which also represents the range of densities of the experimentally synthesized nanostructured porous carbon. The structural, fractal, and mechanical structure–property relations obtained are in good agreement with the experimental data from nanostructured porous carbon, as characterized from pore-size distributions, fractal dimension, surface area measurements, and uniaxial compression data. Insights into the effect of mechanical deformation on the pore morphology is provided. This study opens a platform for further developing and analyzing nanoporous carbon materials on a molecular scale for a wide range of applications.