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 Найдено в других БД:Каталог книг и продолжающихся изданий (5)Каталог препринтов УрО РАН (1975 г. - ) (1)Нанотехнологии (1)Труды Института высокотемпературной электрохимии УрО РАН (2)Труды сотрудников Института органического синтеза УрО РАН (10)Труды сотрудников Института химии твердого тела УрО РАН (29)Расплавы (2)Публикации Чарушина В.Н. (1)
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Общее количество найденных документов : 76
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1.
Инвентарный номер: нет.
   
   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
ББК 53
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
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2.
Инвентарный номер: нет.
   
   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
ББК 53
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
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3.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Comparison of Different Approaches to the Determination of the Work of Critical Cluster Formation / V. G. Baidakov, G. Sh. Boltachev, J. W. P. Schmelzer // Journal of Colloid and Interface Sience. - 2000. - Vol. 231, № 2. - С. 312-321
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CLUSTER -- GIBBS' METHOD -- NUCLEATION RATES
Аннотация: A comparative analysis of the results of determination of the work of critical cluster formation in nucleation theory for three different methods of evaluation—Gibbs' method, the van der Waals-Cahn and Hilliard, and a newly developed modified Gibbs' approach—is given. As a model system for comparison, regular solutions are chosen. In addition to the work of critical cluster formation, the composition of the critical clusters, their characteristic sizes and the values of the surface tension are determined in dependence on the initial supersaturation in the system or, equivalently, on the size of the critical clusters. It is found, in particular, that, for regular solutions, Tolman's equation cannot serve as a first approximation for the description of the curvature dependence of the surface tension even for large cluster sizes and an alternative formula is developed. It is shown that the latter two mentioned methods of determination of the work of critical cluster formation (the van der Waals-Cahn and Hilliard and the modified Gibbs' approach) lead—at least for the model system considered—to qualitatively and partly quantitatively equivalent results. Nevertheless, differences remain which may lead to quantitative deviations when applied to the determination of the steady-state nucleation rates. The possible origin of such deviations is discussed and some further directions of analysis are anticipated

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4.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Comparison of Different Approaches to the Determination of the Work of Critical Cluster Formation / V. G. Baidakov, G. Sh. Boltachev, J. W. P. Schmelzer // Journal of Colloid and Interface Sience. - 2000. - Vol. 231, № 2. - С. 312-321
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CLUSTER -- GIBBS' METHOD -- NUCLEATION RATES
Аннотация: A comparative analysis of the results of determination of the work of critical cluster formation in nucleation theory for three different methods of evaluation—Gibbs' method, the van der Waals-Cahn and Hilliard, and a newly developed modified Gibbs' approach—is given. As a model system for comparison, regular solutions are chosen. In addition to the work of critical cluster formation, the composition of the critical clusters, their characteristic sizes and the values of the surface tension are determined in dependence on the initial supersaturation in the system or, equivalently, on the size of the critical clusters. It is found, in particular, that, for regular solutions, Tolman's equation cannot serve as a first approximation for the description of the curvature dependence of the surface tension even for large cluster sizes and an alternative formula is developed. It is shown that the latter two mentioned methods of determination of the work of critical cluster formation (the van der Waals-Cahn and Hilliard and the modified Gibbs' approach) lead—at least for the model system considered—to qualitatively and partly quantitatively equivalent results. Nevertheless, differences remain which may lead to quantitative deviations when applied to the determination of the steady-state nucleation rates. The possible origin of such deviations is discussed and some further directions of analysis are anticipated

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5.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    On two approaches to determination of the nucleation rate of a new phase in computer experiments / V. G. Baidakov, A. O. Tipeev // Thermochimica Acta. - 2011. - Vol.522, №1-2. - С. 14-19
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HOMOGENEOUS NUCLEATION -- MOLECULAR DYNAMICS -- METASTABLE SYSTEMS
Аннотация: The present paper gives a comparative evaluation of two approaches to the determination of the homogeneous nucleation rate in molecular dynamics computer experiments, viz. the methods of the mean lifetime of a metastable system and the mean time of the first passage to a cluster of a prescribed size. The crystal nucleation rate in a supercooled Lennard–Jones liquid has been determined in molecular dynamics simulation as a function of pressure at a reduced temperature T* = 0.55. The results of simulation have been compared with classical homogeneous nucleation theory. Good agreement between theory and the results of computer simulation has been found

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6.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    On two approaches to determination of the nucleation rate of a new phase in computer experiments / V. G. Baidakov, A. O. Tipeev // Thermochimica Acta. - 2011. - Vol.522, №1-2. - С. 14-19
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HOMOGENEOUS NUCLEATION -- MOLECULAR DYNAMICS -- METASTABLE SYSTEMS
Аннотация: The present paper gives a comparative evaluation of two approaches to the determination of the homogeneous nucleation rate in molecular dynamics computer experiments, viz. the methods of the mean lifetime of a metastable system and the mean time of the first passage to a cluster of a prescribed size. The crystal nucleation rate in a supercooled Lennard–Jones liquid has been determined in molecular dynamics simulation as a function of pressure at a reduced temperature T* = 0.55. The results of simulation have been compared with classical homogeneous nucleation theory. Good agreement between theory and the results of computer simulation has been found

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7.
Инвентарный номер: нет.
   
   G 15

    Galashev, A. E.
    Application of Molecular Dynamic Simulation of Water Clusters with CO and CO2 Molecules to Binary Nucleation Problems / A. E. Galashev, V. N. Chukanov, G. I. Pozharskaya // Journal of Structural Chemistry. - 2002. - Vol. 43, № 3. - С. 449-457 : рис.
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
GLOBAL CLUSTER GEOMETRY OPTIMIZATION -- THERMODYNAMIC PROPERTIES -- CLUSTERS

\\\\Expert2\\NBO\\Journal of Structural Chemistry\\2002, V. 43, N 3, p.449.pdf
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8.
Инвентарный номер: нет.
   
   G 15

    Galashev, A. E.
    Application of Molecular Dynamic Simulation of Water Clusters with CO and CO2 Molecules to Binary Nucleation Problems / A. E. Galashev, V. N. Chukanov, G. I. Pozharskaya // Journal of Structural Chemistry. - 2002. - Vol. 43, № 3. - С. 449-457 : рис.
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
GLOBAL CLUSTER GEOMETRY OPTIMIZATION -- THERMODYNAMIC PROPERTIES -- CLUSTERS

\\\\Expert2\\NBO\\Journal of Structural Chemistry\\2002, V. 43, N 3, p.449.pdf
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9.
Инвентарный номер: нет.
   
   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
ББК 53
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

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10.
Инвентарный номер: нет.
   
   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
ББК 53
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

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