Molecular pore network models of nanoporous materials

M Sahimi and TT Tsotsis, PHYSICA B-CONDENSED MATTER, 338, 291-297 (2003).

DOI: 10.1016/j.physb.2003.08.057

We describe two novel classes of models for molecular pore networks of nanoporous materials, and in particular of carbon-based materials. In the first class of models, the pore networks are generated by the Voronoi tessellation of a solid material, composed of hundreds of thousands of atoms, and by designating a fraction of the Voronoi polyhedra as the pores. In the second class, using massively-parallel molecular dynamics simulations, a crystalline material is melted at high temperatures, during which atomic bonds are broken and molecules are removed from the system in order to generate the nanopores. The melt is then quenched to the room temperature, hence generating a nanoporous material with an amorphous solid matrix. It is argued that, due to their exceedingly small pore sizes, the percolation properties of such nanoporous materials may be significantly different from those of classical percolation. (C) 2003 Elsevier B.V. All rights reserved.

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