Computer simulation and analysis of nanoporous carbon structure

Abstract

Key idea of work is computer imitation of variable geometrical structure of porous materials. Porous space in sample is set as a 3D orthogonal net of similar channels in cluster of nanoporous carbon. Clusters are 6,54*4,36*4,01 nm with 5400 carbon atoms, generated by molecular dynamics method. Diameter of section of channels for different clusters - 0,3, 0.6, 0,9 nm. Distances between channels – 1,2, 1,5, 1,8 nm. Cross-sections are: circle, square, hexagon, and octagon. Models of original clusters are forming by molecular dynamics method. Model is realized in program system, which allows calculating: pore-size distributions, specific surface areas, sp2/sp3 numbers, porosity, radial disribution function, structure parameters. System allows investigating temperature influence on parameters of nanoporous cluster.