Computer simulation and analysis of nanoporous carbon structure

 
A.Kryklia
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2008, #10
http://www.materials.kiev.ua/article/227

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.