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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 : Physica status solidi B - Basic Solid State Physics. - 2009. - Т. 246, № 11-12. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285. - ISSN 1521-3951(eissn)
ГРНТИ : 31
РИНЦ
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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) : Alekseev K. N., Perina J.
Заглавие : Light squeezing at the transition to quantum chaos
Место публикации : Phys. Rev. E: AMERICAN PHYSICAL SOC, 1998. - Vol. 57, Is. 4. - P4023-4034. - ISSN 1063-651X, DOI 10.1103/PhysRevE.57.4023
Примечания : Cited References: 62
Предметные рубрики: HIGHLY-EXCITED ATOMS
ELECTROMAGNETIC-FIELD
ANHARMONIC-OSCILLATOR
MICROWAVE IONIZATION
MONOCHROMATIC-FIELD
CLASSICAL MECHANICS
PERIODIC-ORBITS
RYDBERG ATOMS
HYDROGEN-ATOM
SYSTEMS
Аннотация: We investigate theoretically the dynamics of squeezed state generation in nonlinear systems possessing a transition from regular to chaotic dynamics in the limit of a large number of photons. As an example, the model of a kicked Kerr oscillator is considered. We show that at the transition to quantum chaos the maximum possible degree of squeezing increases exponentially in time, in contrast to the regular dynamics, where the degree of squeezing increases only powerwise in time. We demonstrate the one-to-one correspondence of the degree of squeezing and the value of the local Lyapunov instability rate in the corresponding classical chaotic system.
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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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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 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) : Pyatnov M. V., Bikbaev R. G., Timofeev I. V., Ryzhkov I. I., Vetrov S. Ya., Shabanov V. F.
Заглавие : Broadband Tamm plasmons in chirped photonic crystals for light-induced water splitting
Место публикации : Nanomaterials. - 2022. - Vol. 12, Is. 6. - Ст.928. - ISSN 20794991 (ISSN), DOI 10.3390/nano12060928
Примечания : Cited References: 41
Аннотация: An electrode of a light-induced cell for water splitting based on a broadband Tamm plasmon polariton localized at the interface between a thin TiN layer and a chirped photonic crystal has been developed. To facilitate the injection of hot electrons from the metal layer by decreasing the Schottky barrier, a thin n-Si film is embedded between the metal layer and multilayer mirror. The chipping of a multilayer mirror provides a large band gap and, as a result, leads to an increase in the integral absorption from 52 to 60 percent in the wavelength range from 700 to 1400 nm. It was shown that the photoresponsivity of the device is 32.1 mA/W, and solar to hydrogen efficiency is 3.95%.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikov T. A., Popov M. A.
Заглавие : Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes
Коллективы : Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
Место публикации : Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P.679-683. - ISSN 1990-7931, DOI 10.1134/S1990793109040289
Примечания : Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a.
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volova T. G., Kiselev E. G., Shishatskaya E. I., Zhila N. O., Boyandin A. N., Syrvacheva D. A., Vinogradova O. N., Kalacheva G. S., Vasiliev A. D., Peterson I. V.
Заглавие : Cell growth and accumulation of polyhydroxyalkanoates from CO2 and H2 of a hydrogen-oxidizing bacterium, Cupriavidus eutrophus B-10646
Место публикации : Bioresource Technol. - 2013. - Vol. 146. - P.215-222. - ISSN 0960-8524, DOI 10.1016/j.biortech.2013.07.070
Ключевые слова (''Своб.индексиров.''): autotrophic synthesis--cupriavidus eutrophus--polyhydroxyalkanoates
Аннотация: Synthesis of polyhydroxyalkanoates (PHAs) by a new strain of Cupriavidus - Cupriavidus eutrophus B-10646 - was investigated under autotrophic growth conditions. Under chemostat, at the specific flow rate D=0.1h-1, on sole carbon substrate (CO2), with nitrogen, sulfur, phosphorus, potassium, and manganese used as growth limiting elements, the highest poly(3-hydroxybutyrate) [P(3HB)] yields were obtained under nitrogen deficiency. In batch autotrophic culture, in the fermenter with oxygen mass transfer coefficient 0.460h-1, P(3HB) yields reached 85% of dry cell weight (DCW) and DCW reached 50g/l. Concentrations of supplementary PHA precursor substrates (valerate, hexanoate, ?-butyrolactone) and culture conditions were varied to produce, for the first time under autotrophic growth conditions, PHA ter- and tetra-polymers with widely varying major fractions of 3-hydroxybutyrate, 4-hydroxybutyrate, 3-hydroxyvalerate, and 3-hydroxyhexanoate monomer units. Investigation of the high-purity PHA specimens showed significant differences in their physicochemical and physicomechanical properties. В© 2013 Elsevier Ltd.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanov Y. N., Totz J., Michel D., Klotzsche G., Sukhovsky A. A., Aleksandrova I. P.
Заглавие : Chemical exchange in NH4HSeO4 single crystals studied by two-dimensional H-2 nuclear magnetic resonance
Разночтения заглавия :авие SCOPUS: Chemical exchange in NH4HSeO4 single crystals studied by two-dimensional 2H nuclear magnetic resonance
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 1999. - Vol. 11, Is. 18. - P.3751-3760. - ISSN 0953-8984, DOI 10.1088/0953-8984/11/18/310
Примечания : Cited References: 16
Предметные рубрики: PHASE-TRANSITIONS
CONDUCTIVITY PROCESSES
AMMONIUM
Ключевые слова (''Своб.индексиров.''): hydrogen bonds--nuclear magnetic resonance--single crystals--thermal effects--ammonium hydrogen selenate--ammonium compounds
Аннотация: Processes of chemical exchange of deuterons in partially deuterated ammonium hydrogen selenate, NH4HSeO4 (AHSe), crystals are investigated by means of H-2 nuclear magnetic resonance (NMR) experiments over a wide temperature range. The temperature dependencies of the quadrupole line splittings in the one-dimensional spectra of AHSe above 350 K revealed lineshape changes which are characteristic for chemical exchange processes. A detailed study of these exchange processes in AHSe is achieved by means of two-dimensional H-2 NMR experiments. In the temperature range investigated, a chemical exchange occurs only between those deuteron (proton) sites which are involved in hydrogen bonds (alpha- and beta-positions). It was established that the rates of exchange between all types of hydrogen-bound deuteron are approximately the same. Exchange between these positions and the deuterons in the ND4 groups could not be detected. On the basis of our findings, we finally discuss a model for the microscopic mechanism of hydrogen transport in AHSe.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Bruning J. W.
Заглавие : Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms
Место публикации : Appl. Phys. Lett. - 2007. - Vol. 91, Is. 18. - Ст.183103. - ISSN 0003-6951, DOI 10.1063/1.2800889
Примечания : Cited References: 24
Предметные рубрики: CARBON
GAS
Ключевые слова (''Своб.индексиров.''): electronic properties--energy gap--graphite--hydrogen--semiconductor materials--superlattices--electronic spectra--graphene sheets--quasi-two-dimensional heterostructures--semiconducting nanostructures--nanostructured materials
Аннотация: It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the formation of 2HG-SL changes the electronic properties of graphene from semimetal to semiconductor. The electronic spectra of "zigzag" (n,0) 2HG-SL is similar to that of (n,0) carbon nanotubes and have a similar oscillation of band gap with n, but with nonzero minimal values. The composite dual-periodic (n,0)+(m,0) 2HG-SLs of zigzag strips are analyzed, with the conclusion that they may be treated as quasi-two-dimensional heterostructures. (C) 2007 American Institute of Physics.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vorobyev S., Likhatski M., Romanchenko A., Maksimov N., Zharkov S. M., Krylov A. S., Mikhlin Y.
Заглавие : Colloidal and deposited products of the interaction of tetrachloroauric acid with hydrogen selenide and hydrogen sulfide in aqueous solutions
Место публикации : Minerals. - 2018. - Vol. 8, Is. 11. - Ст.492. - ISSN 2075163X (ISSN), DOI 10.3390/min8110492
Примечания : Cited References: 63. - This research was funded by the Siberian Branch of the Russian Academy of sciences, Program of Interdisciplinary Studies, grant number 64 (project 303).
Ключевые слова (''Своб.индексиров.''): gold selenide--gold sulfoselenide--colloids--nanoparticles--nucleation--liquid intermediates--deposition
Аннотация: The reactions of aqueous gold complexes with H2Se and H2S are important for transportation and deposition of gold in nature and for synthesis of AuSe-based nanomaterials but are scantily understood. Here, we explored species formed at different proportions of HAuCl4, H2Se and H2S at room temperature using in situ UV-vis spectroscopy, dynamic light scattering (DLS), zeta-potential measurement and ex situ Transmission electron microscopy (TEM), electron diffraction, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. Metal gold colloids arose at the molar ratios H2Se(H2S)/HAuCl4 less than 2. At higher ratios, pre-nucleation “dense liquid” species having the hydrodynamic diameter of 20–40 nm, zeta potential −40 mV to −50 mV, and the indirect band gap less than 1 eV derived from the UV-vis spectra grow into submicrometer droplets over several hours, followed by fractional nucleation in the interior and coagulation of disordered gold chalcogenide. XPS found only one Au+ site (Au 4f7/2 at 85.4 eV) in deposited AuSe, surface layers of which partially decomposed yielding Au0 nanoparticles capped with elemental selenium. The liquid species became less dense, the gap approached 2 eV, and gold chalcogenide destabilized towards the decomposition with increasing H2S content. Therefore, the reactions proceed via the non-classical mechanism involving “dense droplets” of supersaturated solution and produce AuSe1−xSx/Au nanocomposites.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Golovneva I. I., Glushchenko G. A.
Заглавие : Crystal structure of enrofloxacinium tetrabromidodichloridostannate(IV) monohydrate
Место публикации : J. Struct. Chem.: SPRINGER, 2013. - Vol. 54, Is. 2. - P.377-382. - ISSN 0022-4766, DOI 10.1134/S0022476613020157
Примечания : Cited References: 17. - The work was supported by the grant of the President of the Russian Federation for the support of leading scientific schools of the Russian Federation (NSh-4828.2012.2) and the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2009-2013" (State contracts Nos. 02.740.11.0269 and 02.740.11.0629).
Предметные рубрики: COMPLEX
Ключевые слова (''Своб.индексиров.''): crystal structure--enrofloxacinium cation--tetrabromidodichloridostannate(iv) anion--hydrogen bonds
Аннотация: A new compound EnrH(3)[SnBr3.46Cl2.54]center dot H2O, where EnrH (3) (2+) is the enrofloxacinium cation (C19H24FN3O (3) (2+) ), is synthesized and its crystal and molecular structure is determined. Crystallographic data for enrofloxacinium tetrabromidodichloridostannate(IV) monohydrate are as follows: a = 17.1262(19) , b = 10.3435(11) , c = 17.2582(19) , beta = 119.203(1)A degrees, V = 2640.5(4) (3), space group P2(1)/c, Z = 4. Hydrogen bonds form a branched three-dimensional network linking EnrH (3) (2+) , [SnBr3.46Cl2.54](2-), and water molecules. The structure is also stabilized by the pi-pi interaction of EnrH (3) (2+) aromatic rings.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Golovnev N. N., Vereshchagin S. N., Atuchin V. V.
Заглавие : Crystal structure, spectroscopic and thermal properties of the coordination compounds M(1,3-diethyl-2-thiobarbiturate) M = Rb+, Cs+, Tl+ and NH4+
Место публикации : Polyhedron: Elsevier, 2015. - Vol. 98. - P.113-119. - ISSN 0277-5387, DOI 10.1016/j.poly.2015.05.048
Примечания : Cited References: 43. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
THIOBARBITURIC ACID
1,3-DIETHYL-2-THIOBARBITURIC ACID
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
CHEMISTRY
NETWORKS
LIGAND
SERIES
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkali ion thallium(i) and ammonium cations--coordination compounds--thermal analysis--x-ray diffraction
Аннотация: Four new compounds of 1,3-diethyl-2-thiobarbituric acid (C8H11N2O2S, Hdetba) with Rb+, Cs+, Tl+ and NH4+ ions were prepared by Hdetba neutralization with the metal carbonates or ammonium hydroxide in aqueous solution. The colorless crystals have been investigated using X-ray diffraction techniques, differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The coordination compounds of MDetba with M = Rb, Cs and Tl crystallize in the orthorhombic space group P212121, but compound NH4Detba crystallizes in the triclinic space group P1¯. The MDetba structures were compared at the molecular and supramolecular levels. The Detba- ion in the NH4+ compound forms conformer (A) with two diethyl groups on one side of the ion ring, whereas the Detba- ion in the Rb(I), Cs(I) and Tl(I) compounds forms conformer (B) with two diethyl groups on different sides of the ring. The results of IR spectroscopy and thermal analysis are consistent with the X-ray data. © 2015 Elsevier Ltd.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrova I. P., Rosanov O. V., Sukhovsky A. A., Moskvich Y. N.
Заглавие : Detection of the incommensurate modulation of the hydrogen-bond double-minimum potential in the antiferroelectric phase of NH4HSEO4
Место публикации : Phys. Lett. A. - 1983. - Vol. 95, Is. 6. - P.339-342. - ISSN 0375-9601, DOI 10.1016/0375-9601(83)90035-X
Примечания : Cited References: 15
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gerasimova Yu. V., Krylov A. S., Vtyurin A. N., Laptash N. M., Pogoreltsev E. I., Dubrovskiy A. A., Gerasimov M. A.
Заглавие : Dynamic processes of the water sublattice in FeTiF6·xH2O·yD2O crystal
Место публикации : J. Raman Spectrosc. - 2022. - Vol. 53, Is. 10: Special Issue: Vibrational Spectroscopy of Water. - P.1704-1709. - ISSN 03770486 (ISSN), DOI 10.1002/jrs.6430
Примечания : Cited References: 31. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Regional Foundation of Science according to the research project “Spectral and magnetic properties of single crystals of transition metal fluoride hexahydrates” No. 20-42-240014
Аннотация: Phase transition in FeTiF6·xH2O·yD2O crystals has been studied by Raman spectroscopy. The 611 cm-1 line corresponding to mode A1g of [TiF6]2- system does not exhibit anomalous behavior associated with the phase transition. The temperature studies showed that below the phase transition temperature, the equivalence of D2O molecules in FeTiF6·xH2O·yD2O octahedron is broken. The phase transition mechanism in the compound under study is associated with Fe(xH2O·yD2O) complex.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chzhan A. V., Patrusheva T. N., Podorozhnyak S. A., Seredkin V. A., Bondarenko G. N.
Заглавие : Effect of alkali reagents on the crystal structure of chemically deposited CoP films
Место публикации : Bull. Russ. Acad. Sci. Phys.: Allerton Press, 2016. - Vol. 80, Is. 6. - P.692-694. - ISSN 10628738 (ISSN), DOI 10.3103/S1062873816060095
Примечания : Cited References: 5. - This work was supported in part by the Russian Foundation for Basic Research, project no. 14-02-00238a.
Ключевые слова (''Своб.индексиров.''): ammonium hydroxide--amorphous phase--chemical deposition--co-p films--hexagonal phase--hydrogen carbonates--low concentrations--crystal structure
Аннотация: The effect alkali reagents have on the crystal structure of CoP films prepared via chemical deposition is investigated. It is shown that the use of sodium hydrogen carbonate and ammonium hydroxide in low concentrations leads to growth of the hexagonal phase in the films. As the concentration of alkali reagents is increased, the formation of a cubic or amorphous phase is observed. © 2016, Allerton Press, Inc.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva E. A., Flerov I. N., Kartashev A. V., Gorev M. V., Molokeev M. S., Bogdanov E. V., Bondarev V. S., Korotkov L. N., Rysiakiewicz-Pasek E.
Заглавие : Effect of restricted geometry and external pressure on the phase transitions in ammonium hydrogen sulfate confined in a nanoporous glass matrix
Место публикации : J. Mater. Sci. - 2018. - Vol. 53, Is. 15. - P.12132–12144. - ISSN 00222461 (ISSN), DOI 10.1007/s10853-018-2467-1
Примечания : Cited References: 44. - The reported study was funded by Russian Foundation for Basic Research (RFBR) according to the Research Project No. 16-32-00092 mol_a.
Ключевые слова (''Своб.индексиров.''): hydraulics--hydrostatic pressure--permittivity--pore size--specific heat--sulfur compounds--thermal expansion
Аннотация: A study of heat capacity, thermal dilatation, susceptibility to hydrostatic pressure, permittivity and polarization loops was carried out on NH4HSO4–porous glass nanocomposites (AHS + PG) as well as empty glass matrices. The formation of dendrite clusters of AHS with a size, dcryst, exceeding the pore size was found. An insignificant anisotropy of thermal expansion of AHS + PG showing statistically uniform distribution of AHS with random orientations of nanocrystallites over the matrix was observed. The effect of internal and external pressures on thermal properties and permittivity was studied. At the phase transition P-1 ↔ Pc, a strongly nonlinear decrease in the entropy ΔS2 and volume strain (ΔV/V)T2 was observed with decreasing dcryst. The linear change in temperatures of both phase transitions P-1 ↔ Pc ↔ P21/c under hydrostatic pressure is accompanied by the expansion of the temperature range of existence of the ferroelectric phase Pc, while this interval narrows as dcryst decreases.
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20.

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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