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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Arkhipkin V. G.
Заглавие : 2-photon-resonance and 3-photon-resonance displacement of frequencies and interference of quantum transitions
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz.: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 108, Is. 1. - P.45-52. - ISSN 0044-4510
Примечания : Cited References: 16
Предметные рубрики: ELECTROMAGNETICALLY INDUCED TRANSPARENCY
ATOMIC-HYDROGEN
GENERATION
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные рубрики: WALLED CARBON NANOTUBES
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ENERGY
THERMODYNAMICS
GRAPHITE
DENSITY
POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : Carbon Nanomaterials in Clean-Energy Hydrogen Systems: Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007/ red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A.: Springer, 2008. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Место публикации : Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285
Примечания : Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations.
Предметные рубрики: DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A.S., Sorokin P.B., Kuzubov A. A.
Заглавие : Ab-initio study of hydrogen chemical adsorption on the platinum surface/carbon nanotube join system
Место публикации : Physica status solidi B - Basic Solid State Physics. - 2008. - Vol. 245, № 8. - С. 1546-1551
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): adsorption--gas adsorption--hydrogen--light metals--magnesium--nonmetals--hydrogen adsorption--magnesium hydrides--magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva E. A., Gorev M. V., Molokeev M. S., Kartashev A. V., Flerov I. N.
Заглавие : Anisotropy of piezocaloric effect at ferroelectric phase transitions in ammonium hydrogen sulphate
Место публикации : J. Alloys Compd. - 2020. - Vol. 839. - Ст.155085. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2020.155085
Примечания : Cited References: 31. - The reported study was supported by the Russian Science Foundation (project no. 19-72-00023 ). X-ray and dilatometric data were obtained using the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS"
Аннотация: The role of anisotropy of the thermal expansion in formation of piezocaloric effect (PCE) near ferroelectric phase transitions in NH4HSO4 was studied. Strong difference in linear baric coefficients and as a result in intensive and extensive PCE associated with the different crystallographic axes was found. PCE giving the main contribution to the barocaloric effect were determined at both phase transitions. Rather strong effect of the lattice dilatation on the tuning of PCE was observed. Comparative analysis of PCE at the phase transitions in different materials showed that NH4HSO4 can be considered as a promising solid-state refrigerant. A hypothetical cooling cycle based on alternate using uniaxial pressure along two axes was considered.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Mikhaleva E. A., Gorev M. V., Molokeev M. S., Kartashev A. V., Flerov I. N.
Заглавие : Anisotropy of piezocaloric effect at ferroelectric phase transitions in ammonium hydrogen sulphate
Коллективы : Fall Meeting, European Materials Research Society, European Materials Research Society, Warsaw University of Technology
Место публикации : E-MRS fall meeting: conference programme. - 2019. - Ст.E.P.4
Примечания : This work was supported by the Russian Science Foundation (RSF) grant (No. 19-72-00023)
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N., Molokeev M. S.
Заглавие : Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI
Место публикации : Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P.704-708. - ISSN 0108-2701, DOI 10.1107/S0108270113014078
Ключевые слова (''Своб.индексиров.''): 2-thiobarbituric acid--coordinated water--dihydrates--edge sharing--hydrogen bonding interactions--three-dimensional networks--atoms--complex networks--hydrogen bonds--ligands--negative ions--positive ions--three dimensional--lithium
Аннотация: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H 2TBA) have been studied. μ-Aqua-octaaquabis(μ-2- thiobarbiturato-κ2 O:O′)bis(2-thiobarbiturato-κO) tetralithium(I) dihydrate, [Li4(C4H3N 2O2S)4(H2O)9]·2H 2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9] ·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[μ2-aqua-tetraaqua(μ4-2- thiobarbiturato-κ4 O:O:S:S)(μ2-thiobarbiturato- κ2 O:S)disodium(I)], [Na2(C4H 3N2O2S)2(H2O) 5] n , (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the μ4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network. © 2013 International Union of Crystallography.
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