Porous amorphous carbon models from periodic Gaussian chains of amorphous polymers

An algorithm has been developed to create structural models for amorphous carbons using Monte Carlo simulations in the canonical ensemble. The simulation method used follows the experimental preparation of nanoporous carbons (NPC) by pyrolysis from polyfurfuryl alcohol as a guideline. The resulting structure exhibits properties that compare favorably to those observed experimentally for real NPCs. These atomistic NPC models are approaching a realistic representation of NPCs used for gas separations and as such, are being used to study the diffusion of small gas molecules in these materials. Limitations of the method and possible improvements are discussed.