Kryklia O. Computer modelling of structure, properties of space of pores and hydrogen capacity of nanoporous carbon

The work established the іmitative model of basic structural transformation of process of forming nanoporous carbon from silicon carbide. Computer simulation showed that the imitative model corresponds to the physical nature of the formation of nanoporous carbon from silicon carbide and adequately simulates it. Simulation results provide a highly informative description of the structure and properties of nanoporous carbon for such parameters as: density, specific surface area of pores, sp2/sp3 ratio, pore volume, pore-size distribution, shrinkage, hydrogen capacity. Developed a reconstruction model of nanoporous carbon, which for a set of characteristics it describes: density, porosity, specific surface area of pores, sp2/sp3 ratio, pore volume, pore-size distribution, shrinkage, hydrogen capacity, atom sizes, the temperature of formation, the shape of the initial carbide, carbide substrate on which is formed nanoporous carbon, meets the experimental data. Developed and adapted for nanoporous carbon methods of calculation of parameters of model atomic structure (including pore space). Research methods are the methods of computational physics: molecular dynamics, Monte Carlo method, Voronoi-Delaunay apparatus, imitative computer modelling. Fast computer programs are developed for implementing these models. This allows you to automate the process and conduct the study of carbide-derived nanoporous carbon on a systematic basis. Models, embodied in computer programs, make it possible to investigate the effect of synthesis temperature on the parameters of structure of formed nanoporous carbon and calculate the set of required characteristics. It is possible to improve performance and refine necessary parameters of models.