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The near infrared transmission spectra of nanoporous SiO2/Al2O3 xerogel have been recorded for the first time in the process of filling of nanopores with ammonia and acetone molecules. It has been found that the physical adsorption of these gases results in a reversible increase in the translucence of xerogel samples at the frequencies of vibrational bands of surface OH groups.

The sizes of aerogel nanopores from the measured broadening of rotational-vibrational CO lines caused by collisions with nanopore walls have been determined. It has been shown that the sizes of nanopores with a diameter of 15–25 nm can be reliably assessed from the half-widths of spectral lines measured on a high-resolution Fourier spectrometer and agree well with the experimental data found from the low-temperature adsorption of nitrogen.

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.