Центральная Научная Библиотека УрО РАН

Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R.
Заглавие : Computer study of methane adsorption by water clusters
Место публикации : High Temperature. - 2013. - Vol.51, №3. - С. 369-376
Примечания : Bibliogr. : p. 375-376 (36 ref.)
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): dielectric permittivities--frequency dependence--high-frequency mode
Аннотация: Methane adsorption by water clusters including 50 molecules was studied by the molecular dynamics (MD) technique. The calculated frequency dependence of the real and imaginary parts of the dielectric permittivity points to the prevalence of a high-frequency mode in the spectra of these parameters after methane is adsorbed by water clusters. Such changes are also observed in the spectrum of the IR radiation absorption coefficient; however, the average value of this coefficient remains nearly the same. Methane adsorption causes a considerable increase in the reflection coefficient of the disperse water medium and the integrated power of IR radiation emission
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Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E.
Заглавие : Physical properties of silver-coated silica clusters: A computer experiment
Место публикации : Journal of Surface Investigation . - 2012. - Vol.6, №4. - С. 623-630
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): electromagnetic fields--molecular dynamics--silica
Аннотация: The effect on the physical properties of a silica cluster after silver coating has been studied by the molecular dynamics method. It has been established that silver atoms make a sphere-like cluster shape, increase mechanical stability and give a stable positive value of the surface tension. They increase the number of electrons able to interact with the electromagnetic field, and, hence, enhance the efficiency of thermal radiation transfer by clusters
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Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R.
Заглавие : Computer simulation of the cluster destruction of stratospheric ozone by bromine
Место публикации : Chinese Physics B . - 2012. - Vol. 21, №11. - С. 113602
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): bromine ions --infrared and raman spectra--water clusters
Аннотация: The interaction of (Br -) iH 2O) 50-i, 0 ≤ i ≤ 6 clusters with oxygen and ozone molecules is investigated by the method of molecular dynamics simulation. The ozone molecules as well as the bromine ions do not leave the cluster during the calculation of 25 ps. The ability of the cluster containing molecular oxygen to absorb the infrared (IR) radiation is reduced in the frequency range of 0 ≤ ω ≤ 3500 cm -1 when the number of the bromine ions in the cluster grows. The intensity of the Raman spectrum is not changed significantly when the Br - ions are added to the ozone-containing system. The power of the emitted IR radiation is increased when the number of bromine ions grows in the oxygen-containing system. The data obtained in this study on the IR and the Raman spectra of the water clusters that contain ozone, oxygen, and Br - can be used to develop an investigation of the mechanisms of ozone depletion
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Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Polukhin V. A.
Заглавие : Computer-assisted study of silver absorption by porous silicon dioxide nanoparticles
Место публикации : Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2011. - Vol.73, №6. - С. 761-767
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): ir absorption--stretching vibrations--surface groups
Аннотация: The absorption of silver atoms by porous silicon dioxide particles is studied by the molecular dynamics method. Upon the absorption of silver atoms, (SiO 2) 50 nanoparticles do not increase their volume. A particle is divided into two unequal parts by an island shell formed from SiO 2 structural units, which causes anisotropy in the electrical and thermal conductivity of the nanocomposite. IR absorption and emission spectra, Raman spectra, as well as the number of electrons active with respect to IR radiation are calculated. The calculated absorption spectra show the mode corresponding to the stretching vibrations of Si-O surface groups. The addition of silver atoms to nanoparticles can enhance significantly the power of heat radiation emission
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Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R.
Заглавие : Computer study of the effects of ozone absorption by an ultradisperse aqueous medium
Место публикации : Journal of Engineering Physics and Thermophysics. - 2011. - Vol.84, №6. - С. 1231-1241
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): emission-power spectra--infrared spectra--water clusters
Аннотация: The interaction of ozone molecules with water clusters at a temperature corresponding to the middle zones of the troposphere and the stratosphere has been studied by the molecular-dynamics method. It has been established that the integral intensities of the infrared absorption spectrum and the Raman spectrum of an ultradisperse aqueous system decrease substantially in absorption of ozone by it. It has been shown that in this case the emission power of the IR-radiation energy stored by the entire ozonized disperse aqueous medium grows
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Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R., Novruzova O. A.
Заглавие : Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions
Место публикации : Russian Journal of Physical Chemistry B. - 2011. - Vol.5, №3. - С. 450-460
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): bromine ions --infrared spectra--ozone
Аннотация: The molecular dynamics method is used to study the interaction of the (Br -) i(H 2O) 50-i clusters in a medium of water vapor with ozone molecules. The clusters absorb O 3 molecules and retain them, along with Br - ions, for a 25-ps-long calculation procedure. The presence of bromide ions results in significant increases in the values of the real and imaginary parts of the relative permittivity. The addition of bromide ions causes a significant increase in the integrated IR radiation absorption intensities and in the radiant power emitted by the clusters. The addition of Br - ions only slightly affects the intensity of the Raman spectra until the number of Br - reaches six, when a dramatic decrease of the integrated intensity of this spectrum occurs. Bromide ions absorbed by water clusters produce a much more lasting impact on the ozone molecules trapped by the cluster than chlorine ions do, all other things being e
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10.

Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R., Novruzova O. A.
Заглавие : Molecular-dynamic modeling of the spectral characteristics of the ozone-water cluster system
Место публикации : High Temperature. - 2011. - Vol.49, №2. - С. 193-196
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): aqueous system--cluster systems--highly sensitive
Аннотация: The absorption of one to six ozone molecules by the (H 2O) 25 cluster is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of O 3 molecules by a water cluster produces a decrease in the integral intensity of IR absorption, reflection, and Raman spectra. IR absorption spectra are highly sensitive to the number of ozone molecules absorbed by a water cluster. The observed photon emission time and the radiation intensity of a dispersed aqueous system with absorbed ozone molecules are appreciably reduced relative to the analogous characteristics of a pure water cluster system
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11.

Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R.
Заглавие : Interaction of chloride ions with water clusters absorbing ozone: A computer experiment
Место публикации : Russian Journal of Physical Chemistry B. - 2011. - Vol. 5, №2. - С. 197-208
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): interaction--the chloride ions--water clusters
Аннотация: The molecular dynamics method is used to investigate the interaction of two, four, and six chloride ions with (H2O)50, clusters absorbing six ozone molecules. Chloride ions moving toward the cluster penetrate into it. The presence of ozone increases the residence time of Cl- ions in the cluster. The duration of the perturbation increases with the number of Cl- ions surrounding 6O3 + (H2O) 50 the system. The interaction with Cl- ions enhances the positional disorder of the molecules in the system and enhances the intensity of absorption and emission of infrared radiation. These changes, however, are not monotonic function of the number of ions perturbing the system. As a result of the interaction with Cl- ions, the integrated intensity of the Raman scattering on (O3)6 (H2O)50 the cluster in the frequency range 0 ≤ ω ≤ 1100 cm-1 is significantly lower and the number of peaks in the spectrum is smaller
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12.

Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R., Novruzova O. A.
Заглавие : Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50
Место публикации : High Temperature. - 2011. - Vol.49, №4. - С. 528-538
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): flexible molecules--ir spectrum--molecular dynamics
Аннотация: Abstract-Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br-ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br - ions, while oxygen molecules are found to evaporate from the cluster when Br - ions appear in its bulk. In the presence of Br - ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br - ions. The Raman spectra are sensitive to the appearance of Br - ions only for systems that contain oxygen molecules. As a result of interaction with the Br-ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease
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13.

Вид документа : Статья из журнала
Шифр издания : 53/G 15
Автор(ы) : Galashev A. E., Rakhmanova O. R., Zemnukhova l. A.
Заглавие : Modeling the infrared and raman spectra of silicon dioxide clusters absorbing water
Место публикации : Russian Journal of Physical Chemistry A, Focus on Chemistry. - 2011. - Vol.85, №6. - С. 955-960
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): ir and raman spectra--molecular dynamics method--silicon dioxide clusters
Аннотация: The effect of absorbed water on the dielectric properties of silicon dioxide nanoparticles is studied by the molecular dynamic method. It is demonstrated using the model of flexible molecules that increasing the number of water molecules in the (SiO2)50 cluster to 40 results in an enhancement of absorption of infrared radiation over the frequency range 0 cm-1 ≤ ω ≤ 1000 cm-1. It is ascertained that the absorption of water molecules by the (SiO2)50 cluster considerably alters the shape of Raman spectra of light, smoothing all the peaks after the first one, and that water molecules are concentrated near the cluster surface formed by SiO2 structural units
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Сиглы отделов ЦНБ УрО РАН

  бр.ф. - Бронированный фонд

  бф - Научно-библиографический отдел

  БХЛ - Фонд художественной литературы

  ИИиА -Фонд исторической литературы в ЦНБ УрО РАН

  ИМЕТ -Отдел ЦНБ в Институте металлургии УрО РАН

  кх - Отдел фондов (книгохранениe)

  МБА - Межбиблиотечный абонемент

  мф - Методический фонд

  ок - Отдел научной каталогизации

  оку - Отдел комплектования и учета

  орф - Обменно-резервный фонд

  пф - Читальный зал деловой и патентной информации

  рк - Фонд редкой книги

  ч/з - Главный читальный зал

  эр - Зал электронных ресурсов

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