Self-Assembly and the Properties of Micro-Mesoporous Carbon

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.

Automated summary

This study presents a novel method for constructing atomistic models of nanoporous carbon and investigates their properties and behavior. The models were created by randomly distributing carbon atoms and pore volumes in a periodic box and then using simulation tools to find the energy-minimum structures. The analysis revealed the structural characteristics, pore size distribution, and surface properties of the models, as well as their electronic, vibrational, thermal, and mechanical properties.