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На основе молекулярно-динамического моделирования исследована система «нанопористый материал молекулярный водород». Спецификой исследуемой системы является то, что длина свободного пробега молекул больше, чем характерный размер нанопор. Взаимодействие между молекулами водорода описывалось адаптивным межмолекулярным потенциалом, разработанным для описания углеводородных систем. Рассчитаны радиальные распределения плотности газа и скоростей молекул в нанопорах различного размера. Изучено влияние характера взаимодействия стенок нанопор с молекулярным водородом на кинетические свойства газа и адсорбционные свойства нанопористого материала., The nanoporous material molecular hydrogen system is studied by molecular dynamics simulation. This system is peculiar in that the free path of molecules is larger than the characteristic size of nanopores. Interaction between hydrogen molecules is described by the adaptive intermolecular potential developed for the description of hydrocarbon systems. Radial distributions of gas density and molecule velocity in nanopores of different size are calculated. The influence of the nanopore wall molecular hydrogen interaction on the kinetic properties of gas and adsorption properties of a nanoporous material is studied.

A computer-aided simulation of the behavior of molecular gas-phase hydrogen in spherical nanopores was accomplished. The calculations were performed within the frame of molecular dynamics. Interaction between hydrogen molecules is described on the basis of adaptive intermolecular reactive empirical bond-order (AIREBO) potential. The interaction of gas with the walls of nanopores was calculated using the Lennard-Jones potential. The paper also contains the calculated distributions of gas density and velocities of molecules for different temperatures and pressures. The paper states that the adsorption properties of gas systems in nanopores can be described by varying the parameters of the potential of interaction with pore walls.