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

H Patel and J Kröner and M Schwan and B Milow and A Rege, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21245-21252 (2024).

DOI: 10.1021/acs.jpcc.4c07159

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.

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