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Interaction of dissociated air with the surface of β-cristobalite materialстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Kroupnov A.A., Pogosbekian M.Ju
- Журнал: Acta Astronautica
- Том: 203
- Номер: 2
- Год издания: 2023
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 454
- Последняя страница: 468
- DOI: 10.1016/j.actaastro.2022.12.027
- Аннотация: A closed kinetic model of the interaction of dissociated air with the surface of heat-shielding material SiO2 (β-cristobalite) has been developed. To describe heterogeneous processes, a cluster approach was used, in which the surface of a material with a crystal structure was modeled by a cluster that conveys the stoichiometry of the crystal and the valence states of the atoms lying on the surface. The potential energy surface was calculated using the electron density functional theory (DFT) method with an extended hybrid functional combined with Lee–Yang–Parr correlation functional (X3LYP). The correlation-consistent polarized triple-zeta valence basis set cc-pVTZ was used as the basis functions. The rate constants of the elementary stages (adsorption/desorption, associative and impact recombination) are obtained according to the transition state theory adapted to surface reactions. The calculated rate constants of the processes under consideration were approximated in the generalized Arrhenius form in the temperature range 500–2200 K and compared with the phenomenological models available in the literature and numerical calculations by other authors.
- Добавил в систему: Крупнов Александр Александрович