N 89 Novruzov, A. N. Computer study of the absorption of ethane by aqueous ultradispersed medium: IR spectra [Текст] / A. N. Novruzov, O. R. Rakhmanova, A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2008. - Vol. 70, № 1. - С. 55-63 Рубрики: ФИЗИКА Кл.слова (ненормированные): IR SPECTRA Аннотация: Absorption of ethane molecules by water clusters containing 10–20 molecules is studied by the molecular dynamics method. The (H2O) n (I), C2H6(H2O) n (II), and (C2H6)2(H2O) n (III) cluster systems are composed on the basis of specific statistical weights. Spectral characteristics of system and single clusters are determined in the frequency range of 0 меньше либо равно омега меньше либо равно 1000 cm в степени -1. In this frequency range, both real and imaginary parts of dielectric permittivity decrease monotonically after the absorption of C2H6 molecules by an aqueous ultradispersed system. Integral coefficient of IR absorption increases, while average (over frequency) reflection coefficient decreases after the absorption of ethane molecules. The intensity of IR scattering by the systems of clusters containing C2H6 molecules lowers. Maximal values of radiation power for water clusters with various sizes are balanced with the capture of ethane molecules by the clusters, whereas oscillations in the size dependence of the density of electrons that are active with respect to IR radiation decrease. \\\\Expert2\\NBO\\Colloid Journal\\2008, V.70, N 1, 55.pdf |
A 10 A computer study of the absorption of infrared radiation by systems of molecular clusters [Текст] / A. N. Novruzov, V. N. Chukanov, O. R. Rakhmanova, A. E. Galashev // High Temperature. - 2006. - Vol. 44, № 6. - С. 932-940 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR CLASTERS Аннотация: The method of molecular dynamics is used to investigate the process of absorption of N2O and CH4 molecules by water clusters and to determine the frequency spectra of permittivity for systems consisting of clusters mixed in different ratios, namely, (H2O)n, (N2O)i(H2O)10, and (CH4)i(H2O)10. IR-radiation absorption spectra for these systems are calculated and analyzed; the radiation power scattered by these systems and the tangent of dielectric loss angle are determined. The inclusion of anharmonicity of phonon oscillation makes it possible to explain the origin of characteristic frequencies appearing in IR spectra of mixtures of cluster systems. The capture of molecules of greenhouse gases by an ultradisperse aqueous medium affects the ability of this medium to absorb terrestrial radiation, i.e., reduces the greenhouse effect. \\\\Expert2\\NBO\\High Temperature\\2006, v.44, p.932.pdf |
G 15 Galashev, A. E. Dielectric characteristics of O2(H2O)i and (O2)2(H2O)i clusters. Computer-aided experiment [Текст] / A. E. Galashev, V. N. Chukanov, O. A. Galasheva // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2006. - Vol. 68, № 2. - С. 131-136 Рубрики: ФИЗИКА Кл.слова (ненормированные): DIELECTRIC CONSTANT Аннотация: Absorption of oxygen molecules by water clusters with sizes of 10 меньше либо равно i меньше либо равно 50 is studied by the molecular dynamics method using the modified TIP4P model. It is revealed that the total dipole moment of the clusters nonmonotonically increases with their sizes. Absorption of O2 molecules tends to raise the static permittivity of the ultradispersed medium formed by the clusters. The real and imaginary parts of the permittivity of water clusters with absorbed O2 molecules are aperiodic functions of frequency. The permittivity components turn out to be nonmonotonic functions of cluster sizes. The IR absorption and reflectance spectra are calculated for clusters of pure water and aggregates with absorbed O2 molecules. After the addition of oxygen molecules, the absorption coefficient of the clusters decreases, while the reflection coefficient increases. It is concluded that the capture of oxygen molecules by atmospheric moisture may reduce the greenhouse effect. \\\\Expert2\\NBO\\Colloid Journal\\2006, V.68, N2,131.pdf |
G 15 Galashev, A. E. Computer Simulation of the Stability of Water Clusters Containing Nitrogen Oxide Molecules [Текст] / A. E. Galashev, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2004. - Vol. 66, № 5. - С. 523-530 Рубрики: ФИЗИКА Кл.слова (ненормированные): WATER CLUSTERS Аннотация: The stability of water clusters containing nitrogen oxide molecules is studied by the molecular dynamics method. The composition and size of thermodynamically stable heteroclusters are determined. The inclusion of two molecules of nitrogen oxide into aggregates containing seven or more water molecule increases the cluster stability. The correlation between the stability of heteroclusters and the ratio of self-diffusion coefficients of molecules of different kinds is observed. The real part of the cluster permittivity is maximal in the vicinity of the frequency of 200 cm–1. The inclusion of nitrogen oxide molecules into water clusters increases the characteristic frequency of dielectric relaxation. In general, heteroclusters are more stable with respect to perturbations caused by an external electric field than pure clusters with the same number of water molecules. The clusterization of water vapors accompanied by absorption of polar molecules of impurity favors a decrease in the greenhouse effect. \\\\Expert2\\NBO\\Colloid Journal\\2004, V.66, N5,523.pdf |
S 78 Spectral characteristics of water clusters upon interaction with oxygen molecules and chlorine ions / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova, A. A. Galasheva // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2009. - Vol. 71, № 6. - С. 745-753 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR DYNAMICS METHOD -- DIELECTRIC PERMITTIVITY -- EMITTED RADIATION \\\\Expert2\\NBO\\Colloid Journal\\2009, V.71, N 6, 745.pdf |
G 15 Galashev, A. E. Temperature changes of the optical properties of (SiO2) n, (GaAs) m, and (SiO2) n (GaAs) m nanoparticles: Computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // High Temperature. - 2013. - Vol.51, №1. - P97-105 Рубрики: ФИЗИКА Кл.слова (ненормированные): GALLIUM ARSENIDE -- PERMITTIVITY -- SEMICONDUCTING GALLIUM Аннотация: The optical properties of silicon dioxide and gallium arsenide nanoparticles and the four-component particles based on them were calculated by the molecular dynamics method. The complex dielectric permittivity, infrared and Raman spectra, refractive index, and absorption coefficient of these nano particles were determined. The temperature dependences of the infrared and Raman spectra and the number of the optically active electrons in the nanoparticles composed of a semiconductor and/or a dielectric were investigated |
G 15 Galashev, A. E. Spectral characteristics of water clusters in the presence of nitrate ions [Электронный ресурс] / A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2012. - Vol.74, №6. - P655-662 Рубрики: ФИЗИКА Кл.слова (ненормированные): DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES -- IR ABSORPTION COEFFICIENT Аннотация: Nitrate ion adsorption by water clusters is studied using the molecular dynamics method combined with a polarizable model of flexible molecules. It is established that successive addition of one to six NO 3 - ions to an (H2O)50 cluster decreases the averaged electrical potential related to the center of masses of water molecules. The (H2O)50 cluster retains its thermodynamic stability, provided that no more than three nitrate ions are added to it. After NO 3 - ions are adsorbed, the real and imaginary components of the dielectric permittivity and the intensity of the Raman spectrum decrease, while the intensity of the IR absorption spectrum increases. Moreover, ion adsorption by the water cluster reduces the IR absorption coefficient and refractive index |
C 73 Computer simulation of oxygen and nitrate ion absorption by water clusters [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova, A. A. Galasheva, A. N. Novruzov // Colloid Journal (Translation of Kolloidnyi Zhurnal) Рубрики: ФИЗИКА Кл.слова (ненормированные): AQUEOUS SYSTEM -- DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES Аннотация: Using the molecular dynamics method, the joint absorption of oxygen and nitrate ions by water clusters is studied in terms of the polarizable model of flexible molecules. Significant fluctuations are observed in the number of hydrogen bonds in the clusters during the addition of MO 3 -ions to water-oxygen aggregates. Dielectric permittivity noticeably changes upon the addition of O 2 molecules to water clusters and nitrate ions to oxygen-containing water clusters. After the absorption of oxygen molecules and nitrate ions, water clusters markedly lose the ability to IR absorption. The Raman spectrum of a medium formed from disperse aqueous system, oxygen, and nitrate ions displays a greater number of bands than the spectrum of a system of pure water clusters |
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 dynamics study of spectral characteristics of water-carbon oxide disperse systems [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2009. - Vol.71, №2. - P163-172 Рубрики: ФИЗИКА Кл.слова (ненормированные): CARBON OXIDES -- CLUSTER SYSTEMS -- CLUSTERIZATION Аннотация: Absorption and reflection IR spectra of aqueous disperse systems that absorbed carbon oxide molecules are calculated. Systems of small and large clusters containing 2 ≤ n ≤ 10 and 11 ≤ n ≤ 20 water molecules, respectively, are studied. Each cluster can absorb one or two carbon oxide molecules. Both real and imaginary parts of dielectric permittivity of disperse systems depend on the number of adsorbed CO molecules to a greater extent than that of water molecules in clusters. The integral intensity of the absorption of IR radiation by cluster systems increases after the absorption of carbon oxide molecules by clusters. However, the ability to absorb and reflect IR radiation decreases with an increase in the concentration of absorbed CO molecules. Upon the growth of heteroclusters due to addition of water molecules, integral intensity of the absorption of thermal radiation can be enhanced or damped. In general, the clusterization and capture of CO molecules by clusters result in an anti-greenhouse effect |
G 15 Galashev, A. E. Computer study of methane adsorption by water clusters [Electronic resource] / A. E. Galashev, O. R. Rakhmanova // High Temperature. - 2013. - Vol.51, №3. - P369-376. - Bibliogr. : p. 375-376 (36 ref.) Рубрики: ФИЗИКА Кл.слова (ненормированные): 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 \\\\expert2\\NBO\\High Temperature\\2013, v. 51, N 3, p.369-376.pdf |
N 89 Novruzov, A. N. Computer study of the absorption of ethane by aqueous ultradispersed medium: IR spectra [Текст] / A. N. Novruzov, O. R. Rakhmanova, A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2008. - Vol. 70, № 1. - С. 55-63 Рубрики: ФИЗИКА Кл.слова (ненормированные): IR SPECTRA Аннотация: Absorption of ethane molecules by water clusters containing 10–20 molecules is studied by the molecular dynamics method. The (H2O) n (I), C2H6(H2O) n (II), and (C2H6)2(H2O) n (III) cluster systems are composed on the basis of specific statistical weights. Spectral characteristics of system and single clusters are determined in the frequency range of 0 меньше либо равно омега меньше либо равно 1000 cm в степени -1. In this frequency range, both real and imaginary parts of dielectric permittivity decrease monotonically after the absorption of C2H6 molecules by an aqueous ultradispersed system. Integral coefficient of IR absorption increases, while average (over frequency) reflection coefficient decreases after the absorption of ethane molecules. The intensity of IR scattering by the systems of clusters containing C2H6 molecules lowers. Maximal values of radiation power for water clusters with various sizes are balanced with the capture of ethane molecules by the clusters, whereas oscillations in the size dependence of the density of electrons that are active with respect to IR radiation decrease. \\\\Expert2\\NBO\\Colloid Journal\\2008, V.70, N 1, 55.pdf |
A 10 A computer study of the absorption of infrared radiation by systems of molecular clusters [Текст] / A. N. Novruzov, V. N. Chukanov, O. R. Rakhmanova, A. E. Galashev // High Temperature. - 2006. - Vol. 44, № 6. - С. 932-940 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR CLASTERS Аннотация: The method of molecular dynamics is used to investigate the process of absorption of N2O and CH4 molecules by water clusters and to determine the frequency spectra of permittivity for systems consisting of clusters mixed in different ratios, namely, (H2O)n, (N2O)i(H2O)10, and (CH4)i(H2O)10. IR-radiation absorption spectra for these systems are calculated and analyzed; the radiation power scattered by these systems and the tangent of dielectric loss angle are determined. The inclusion of anharmonicity of phonon oscillation makes it possible to explain the origin of characteristic frequencies appearing in IR spectra of mixtures of cluster systems. The capture of molecules of greenhouse gases by an ultradisperse aqueous medium affects the ability of this medium to absorb terrestrial radiation, i.e., reduces the greenhouse effect. \\\\Expert2\\NBO\\High Temperature\\2006, v.44, p.932.pdf |
G 15 Galashev, A. E. Dielectric characteristics of O2(H2O)i and (O2)2(H2O)i clusters. Computer-aided experiment [Текст] / A. E. Galashev, V. N. Chukanov, O. A. Galasheva // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2006. - Vol. 68, № 2. - С. 131-136 Рубрики: ФИЗИКА Кл.слова (ненормированные): DIELECTRIC CONSTANT Аннотация: Absorption of oxygen molecules by water clusters with sizes of 10 меньше либо равно i меньше либо равно 50 is studied by the molecular dynamics method using the modified TIP4P model. It is revealed that the total dipole moment of the clusters nonmonotonically increases with their sizes. Absorption of O2 molecules tends to raise the static permittivity of the ultradispersed medium formed by the clusters. The real and imaginary parts of the permittivity of water clusters with absorbed O2 molecules are aperiodic functions of frequency. The permittivity components turn out to be nonmonotonic functions of cluster sizes. The IR absorption and reflectance spectra are calculated for clusters of pure water and aggregates with absorbed O2 molecules. After the addition of oxygen molecules, the absorption coefficient of the clusters decreases, while the reflection coefficient increases. It is concluded that the capture of oxygen molecules by atmospheric moisture may reduce the greenhouse effect. \\\\Expert2\\NBO\\Colloid Journal\\2006, V.68, N2,131.pdf |
G 15 Galashev, A. E. Computer Simulation of the Stability of Water Clusters Containing Nitrogen Oxide Molecules [Текст] / A. E. Galashev, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2004. - Vol. 66, № 5. - С. 523-530 Рубрики: ФИЗИКА Кл.слова (ненормированные): WATER CLUSTERS Аннотация: The stability of water clusters containing nitrogen oxide molecules is studied by the molecular dynamics method. The composition and size of thermodynamically stable heteroclusters are determined. The inclusion of two molecules of nitrogen oxide into aggregates containing seven or more water molecule increases the cluster stability. The correlation between the stability of heteroclusters and the ratio of self-diffusion coefficients of molecules of different kinds is observed. The real part of the cluster permittivity is maximal in the vicinity of the frequency of 200 cm–1. The inclusion of nitrogen oxide molecules into water clusters increases the characteristic frequency of dielectric relaxation. In general, heteroclusters are more stable with respect to perturbations caused by an external electric field than pure clusters with the same number of water molecules. The clusterization of water vapors accompanied by absorption of polar molecules of impurity favors a decrease in the greenhouse effect. \\\\Expert2\\NBO\\Colloid Journal\\2004, V.66, N5,523.pdf |
S 78 Spectral characteristics of water clusters upon interaction with oxygen molecules and chlorine ions / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova, A. A. Galasheva // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2009. - Vol. 71, № 6. - С. 745-753 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR DYNAMICS METHOD -- DIELECTRIC PERMITTIVITY -- EMITTED RADIATION \\\\Expert2\\NBO\\Colloid Journal\\2009, V.71, N 6, 745.pdf |
G 15 Galashev, A. E. Temperature changes of the optical properties of (SiO2) n, (GaAs) m, and (SiO2) n (GaAs) m nanoparticles: Computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // High Temperature. - 2013. - Vol.51, №1. - P97-105 Рубрики: ФИЗИКА Кл.слова (ненормированные): GALLIUM ARSENIDE -- PERMITTIVITY -- SEMICONDUCTING GALLIUM Аннотация: The optical properties of silicon dioxide and gallium arsenide nanoparticles and the four-component particles based on them were calculated by the molecular dynamics method. The complex dielectric permittivity, infrared and Raman spectra, refractive index, and absorption coefficient of these nano particles were determined. The temperature dependences of the infrared and Raman spectra and the number of the optically active electrons in the nanoparticles composed of a semiconductor and/or a dielectric were investigated |
G 15 Galashev, A. E. Spectral characteristics of water clusters in the presence of nitrate ions [Электронный ресурс] / A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2012. - Vol.74, №6. - P655-662 Рубрики: ФИЗИКА Кл.слова (ненормированные): DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES -- IR ABSORPTION COEFFICIENT Аннотация: Nitrate ion adsorption by water clusters is studied using the molecular dynamics method combined with a polarizable model of flexible molecules. It is established that successive addition of one to six NO 3 - ions to an (H2O)50 cluster decreases the averaged electrical potential related to the center of masses of water molecules. The (H2O)50 cluster retains its thermodynamic stability, provided that no more than three nitrate ions are added to it. After NO 3 - ions are adsorbed, the real and imaginary components of the dielectric permittivity and the intensity of the Raman spectrum decrease, while the intensity of the IR absorption spectrum increases. Moreover, ion adsorption by the water cluster reduces the IR absorption coefficient and refractive index |
C 73 Computer simulation of oxygen and nitrate ion absorption by water clusters [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova, A. A. Galasheva, A. N. Novruzov // Colloid Journal (Translation of Kolloidnyi Zhurnal) Рубрики: ФИЗИКА Кл.слова (ненормированные): AQUEOUS SYSTEM -- DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES Аннотация: Using the molecular dynamics method, the joint absorption of oxygen and nitrate ions by water clusters is studied in terms of the polarizable model of flexible molecules. Significant fluctuations are observed in the number of hydrogen bonds in the clusters during the addition of MO 3 -ions to water-oxygen aggregates. Dielectric permittivity noticeably changes upon the addition of O 2 molecules to water clusters and nitrate ions to oxygen-containing water clusters. After the absorption of oxygen molecules and nitrate ions, water clusters markedly lose the ability to IR absorption. The Raman spectrum of a medium formed from disperse aqueous system, oxygen, and nitrate ions displays a greater number of bands than the spectrum of a system of pure water clusters |
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 |