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Registration Number

0211U005555, 0110U005162 , R & D reports

Title

Development of theoretical models calculation of pressure at which methane can be in intercalation conditions in fossil coals, and its quantity

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Head

Valery M. Khryapa,

Registration Date

04-07-2011

Organization

Bogolyubov Institute for Theoretical Physics of National Academy of Sciences of Ukraine

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Methods of computer modeling of the behavior and properties of molecules of methane and its carbon clusters in closed nano-pores, which are modeled fullerenes, namely: C28, C36, C42, C60 and C80. Shown that the formation of endoedral fullerenes СH4@С28, СH4@С36, СH4@С42, СH4@С60 and СH4@С42, in which the methane molecule is in the middle fullerene cavity, is the effect of confinement in accordance with positive energies. On the basis, calculated in harmonic approximation, vibrational spectra of fullerenes CH4 @ properties, the characteristics of such systems. The processes of transfer of hydrogen from methane, which is in fullerene pore, the inner surface of fullerene and the formation of methyl CH3. Studied the NMR properties of methyl CH3 group.

Product Description

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Крячко Євгеній Сергійович
Лоханчук Марина Василіна
Пушкаш Ольга Анатоліївна
Хряпа Валерій Михайлович

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2020-04-02