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V. V. KARTUZOV and A. A. KRIKLYA
«Computer Simulation and Analysis of Pores Structure of Nanoporous Carbon Fabricated of Carbides»
193–207 (2010)

PACS numbers: 02.70.Ns, 02.70.Uu, 07.05.Tp, 61.43.Bn, 61.43.Gt, 81.05.U-, 81.07.Bc

Computer simulation of pore structure in porous space of nanoporous carbide fabricated of silicon carbide in the form of 3D orthogonal net of channels is presented. Model complies with the following experimental facts: pore size corresponds to the maximum of pore-size distribution; specific surface area corresponds to that observed in experiment. Cross-sections of channels are as follows: circle, square, hexagon, and octagon. Models of initial clusters are formed by molecular dynamics method. Model is realized as software package, which makes possible calculation of pore-size distribution, specific surface area, hybridization, porosity, fractality, radial distribution function, structure parameters, stability, and hydrogen capacity. Software package makes also possible to investigate the temperature influence on parameters of nanoporous cluster.