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Information × Registration Number 0212U005125, 0111U007033 , R & D reports Title Investigation of methane dimer in fullerenes, simulating coal popup.stage_title Head Valery M. Khryapa, Registration Date 16-03-2012 Organization Bogolyubov Institute for Theoretical Physics of National Academy of Sciences of Ukraine popup.description2 Continued computer modeling of molecules of methane in coal closed nanopores modeled fullerenes such as C20, C28, C36, C42, C60 and C80. Or in other words, consider confinement of molecules of methane in the coal pore structure of the fullerene. This confinement is quite specific, namely, in the middle of the fullerene dopant is oxidized, ie change its charge state - becomes positively charged. For example, in the case of the methane molecule encapsulation in fullerenes C28, C36, C60 molecule is equal to the effective charge of 2e, 2.12e, 3.29e, respectively. Unlike previous studies have been carried out computer simulations of the encapsulation of two molecules of methane in the above fullerenes. Product Description popup.authors Громова (Лоханчук) Марина Василіна Крячко Євгеній Сергійович Пушкаш Ольга Анатоліївна Хряпа Валерій Михайлович popup.nrat_date 2020-04-02 Close