G 15 Galashev, A. E. Molecular dynamics calculation of spectral characteristics of water clusters in the presence of ozone molecules and chlorine ions / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of General Chemistry. - 2009. - Vol. 79, № 9. - С. 1765-1772 Рубрики: ФИЗИКА Кл.слова (ненормированные): CHARACTERISTICS SPECTRAL -- METHOD MOLECULAR DYNAMICS -- CLUSTER \\\\Expert2\\NBO\\Russian Journal of General Chemistry\\2009, V. 79, N 9, p.1765.pdf |
G 15 Galashev, A. E. The spectral characteristics of chlorine-containing water clusters in the presence of ozone and oxygen / A. E. Galashev // Russian Journal of Physical Chemistry A, Focus on Chemistry. - 2009. - Vol. 83, № 13. - С. 2249-2254 Рубрики: ФИЗИКА Кл.слова (ненормированные): SPECTRAL CHARACTERISTICS -- WATER CLUSTERS -- OZONE \\\\Cserver\\dist\\НБО\\Электронная библиотека_Библиогр1\\Russian Journal of Physical Chemistry A\\2009, v. 83, N 13, p. 2249.pdf |
G 15 Galashev, A. E. Computer simulation of the cluster destruction of stratospheric ozone by bromine [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Chinese Physics B . - 2012. - Vol. 21, №11. - P113602 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Molecular dynamics simulation of adsorption of ozone and nitrate ions by water clusters [Электронный ресурс] / A. E. Galashev // High Temperature. - 2012. - Vol.50, №2. - P204-213 Рубрики: ФИЗИКА Кл.слова (ненормированные): CO-ADSORPTION -- DISPERSE SYSTEMS -- NITRATE IONS Аннотация: Coadsorption of ozone molecules and nitrate ions by water clusters was studied by the molecular dynamics technique. The maximum value of an average O-H⋯O bond length in a water carcass is realized at the minimum specific number of such bonds when the ratio of adsorbed ozone molecules to nitrate ions captured by a cluster is two. IR absorption and reflection spectra were reshaped significantly, and new peaks appeared at Raman spectra due to the addition of ozone and nitrate ions to the disperse water system. After ozone and nitrate ions were captured, the average (in frequency) IR reflection coefficient of the water disperse system increased drastically and the absorption coefficient fell |
G 15 Galashev, A. E. Computer study of the effects of ozone absorption by an ultradisperse aqueous medium [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Journal of Engineering Physics and Thermophysics. - 2011. - Vol.84, №6. - P1231-1241 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Interaction of chloride ions with water clusters absorbing ozone: A computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Russian Journal of Physical Chemistry B. - 2011. - Vol. 5, №2. - P197-208 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of Physical Chemistry B. - 2011. - Vol.5, №3. - P450-460 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Molecular-dynamic modeling of the spectral characteristics of the ozone-water cluster system [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №2. - P193-196 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Molecular dynamics calculation of spectral characteristics of water clusters in the presence of ozone molecules and chlorine ions / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of General Chemistry. - 2009. - Vol. 79, № 9. - С. 1765-1772 Рубрики: ФИЗИКА Кл.слова (ненормированные): CHARACTERISTICS SPECTRAL -- METHOD MOLECULAR DYNAMICS -- CLUSTER \\\\Expert2\\NBO\\Russian Journal of General Chemistry\\2009, V. 79, N 9, p.1765.pdf |
G 15 Galashev, A. E. The spectral characteristics of chlorine-containing water clusters in the presence of ozone and oxygen / A. E. Galashev // Russian Journal of Physical Chemistry A, Focus on Chemistry. - 2009. - Vol. 83, № 13. - С. 2249-2254 Рубрики: ФИЗИКА Кл.слова (ненормированные): SPECTRAL CHARACTERISTICS -- WATER CLUSTERS -- OZONE \\\\Cserver\\dist\\НБО\\Электронная библиотека_Библиогр1\\Russian Journal of Physical Chemistry A\\2009, v. 83, N 13, p. 2249.pdf |
G 15 Galashev, A. E. Computer simulation of the cluster destruction of stratospheric ozone by bromine [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Chinese Physics B . - 2012. - Vol. 21, №11. - P113602 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Molecular dynamics simulation of adsorption of ozone and nitrate ions by water clusters [Электронный ресурс] / A. E. Galashev // High Temperature. - 2012. - Vol.50, №2. - P204-213 Рубрики: ФИЗИКА Кл.слова (ненормированные): CO-ADSORPTION -- DISPERSE SYSTEMS -- NITRATE IONS Аннотация: Coadsorption of ozone molecules and nitrate ions by water clusters was studied by the molecular dynamics technique. The maximum value of an average O-H⋯O bond length in a water carcass is realized at the minimum specific number of such bonds when the ratio of adsorbed ozone molecules to nitrate ions captured by a cluster is two. IR absorption and reflection spectra were reshaped significantly, and new peaks appeared at Raman spectra due to the addition of ozone and nitrate ions to the disperse water system. After ozone and nitrate ions were captured, the average (in frequency) IR reflection coefficient of the water disperse system increased drastically and the absorption coefficient fell |
G 15 Galashev, A. E. Computer study of the effects of ozone absorption by an ultradisperse aqueous medium [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Journal of Engineering Physics and Thermophysics. - 2011. - Vol.84, №6. - P1231-1241 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Interaction of chloride ions with water clusters absorbing ozone: A computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Russian Journal of Physical Chemistry B. - 2011. - Vol. 5, №2. - P197-208 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of Physical Chemistry B. - 2011. - Vol.5, №3. - P450-460 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |
G 15 Galashev, A. E. Molecular-dynamic modeling of the spectral characteristics of the ozone-water cluster system [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №2. - P193-196 Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 |