Slepicheva M. An Event Simulation of Molecular Hydrogen Adsorption by Carbon Nanostructures

The thesis is devoted to the solution of topical scientific task of development of mathematical models and calculation methods for study the adsorption of molecular hydrogen by carbon nanostructures to increase the efficiency of hydrogen batteries. The mathematical event-driven model of the molecular hydrogen adsorption by carbon nanostructures, which uses a rectangular two-body interaction potentials, is developed. This can significantly increase the number of model objects in the system without increasing the simulation time. Computational event-driven method for maintaining constant pressure in the molecular system is developed. The methods of acceleration calculations of the process of hydrogen adsorption by carbon nanostructures are developed. The scheme of numerical experiments of the molecular hydrogen adsorption on the surface of carbon nanostructures is developed. The numerical experiment includes the steps of monitoring the process of establishing, repeated removal of information, go to the next level of pressure at constant temperature. The reliability of the proposed computational methods and results of computational studies confirmed practically when solving the problem the study of hydrogen adsorption parameters of carbon nanostructures.