Self-Assembly and the Properties of Micro-Mesoporous Carbon

C Ugwumadu and R Thapa and K Nepal and A Gautam and Y Al-Majali and J Trembly and DA Drabold, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1753-1762 (2023).

DOI: 10.1021/acs.jctc.3c00394

Thisstudy introduces a new approach for constructing atomisticmodels of nanoporous carbon by randomly distributing carbon atomsand pore volumes in a periodic box and then using empirical and ab initio molecular simulation tools to find the suitableenergy-minimum structures. The models, consisting of 5000, 8000, 12000,and 64000 atoms, each at mass densities of 0.5, 0.75, and 1 g/cm(3), were analyzed to determine their structural characteristicsand relaxed pore size distribution. Surface analysis of the pore regionrevealed that sp atoms exist predominantly on surfaces and act asactive sites for oxygen adsorption. We also investigated the electronicand vibrational properties of the models, and localized states nearthe Fermi level were found to be primarily situated at sp carbon atomsthrough which electrical conduction may occur. Additionally, the thermalconductivity was calculated using heat flux correlations and the Green-Kuboformula, and its dependence on pore geometry and connectivity wasanalyzed. The behavior of the mechanical elasticity moduli (Shear,Bulk, and Young's moduli) of nanoporous carbons at the densitiesof interest was discussed.

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