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Труды сотрудников ЦНБ УрО РАН
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Каталог библиотеки ИГД УрО РАН
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1.

Вид документа : Статья из журнала
Шифр издания : 53/Г 15
Автор(ы) : Галашев А. Е., Сервида А., Сигон Ф.
Заглавие : Молекулярно-динамическое изучение электрических потенциалов в кластерах воды, содержащих ион натрия или хлора
Параллельн. заглавия :A molecular-dynamic study of electric potential in water clusters containing a sodium ion or a chlorine ion
Место публикации : Журнал структурной химии. - 1998. - Т. 39, N1. - С. 66-73
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): ионы хлора--ионы натрия--кластеры воды--потенциал электрический--электрический потенциал--метод молекулярной динамики--конструирование--молекулы воды--натрий--na--хлор--cl
Аннотация: Методом молекулярной динамики с конструированием рассчитаны электрические потенциалы изолированных кластеров воды, содержащих Na+ или Cl-. Число молекул воды в кластерах составляло от 4 до 14. Отмечается ведущая роль электростатического взаимодействия в кластерах, определена зависимость диэлектрической постоянной кластера от его размера
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2.

Вид документа : Статья из журнала
Шифр издания : 53/Г 15
Автор(ы) : Галашев А. Е., Сервида А., Сигон Ф.
Заглавие : Молекулярно-динамическое изучение электрических потенциалов в кластерах воды, содержащих ион натрия или хлора
Параллельн. заглавия :A molecular-dynamic study of electric potential in water clusters containing a sodium ion or a chlorine ion
Место публикации : Журнал структурной химии. - 1998. - Т. 39, N1. - С. 66-73
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): ионы хлора--ионы натрия--кластеры воды--потенциал электрический--электрический потенциал--метод молекулярной динамики--конструирование--молекулы воды--натрий--na--хлор--cl
Аннотация: Методом молекулярной динамики с конструированием рассчитаны электрические потенциалы изолированных кластеров воды, содержащих Na+ или Cl-. Число молекул воды в кластерах составляло от 4 до 14. Отмечается ведущая роль электростатического взаимодействия в кластерах, определена зависимость диэлектрической постоянной кластера от его размера
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3.

Вид документа :
Шифр издания : 53/S 81
Автор(ы) : Baidakov V. G., Protsenko S.P., Chernykh G. G., Boltachev G. Sh.
Заглавие : Statistical substantiation of the van der Waals theory of inhomogeneous fluids
Место публикации : Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2002. - Vol.65, №4. - С. 041601-041617
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): lennard-jones fluid--van-der-waals theory --molecular dynamics
Аннотация: Computer experiments on simulation of thermodynamic properties and structural characteristics of a Lennard-Jones fluid in one- and two-phase models have been performed for the purpose of checking the base concepts of the van der Waals theory. Calculations have been performed by the method of molecular dynamics at cutoff radii of the intermolecular potential rc,1=2.6σ and rc,2=6.78σ. The phase equilibrium parameters, surface tension, and density distribution have been determined in a two-phase model with a flat liquid-vapor interface. The strong dependence of these properties on the value of rc is shown. The p,ρ,T properties and correlation functions have been calculated in a homogeneous model for a stable and a metastable fluid. An equation of state for a Lennard-Jones fluid describing stable, metastable, and labile regions has been built. It is shown that at T~1.1 the properties of a flat interface within the computer experimental error can be described by the van der Waals square-gradient theory with an influence parameter κ independent of the density. Taking into account the density dependence of κ through the second moment of the direct correlation function will deteriorate the agreement of the theory with data of computer simulation. The contribution of terms of a higher order than (∇ρ)2 to the Helmholtz free energy of an inhomogeneous system has been considered. It is shown that taking into account terms proportional to (∇ρ)4 leaves no way of obtaining agreement between the theory and simulation data, while taking into consideration of terms proportional to (∇ρ)6 makes it possible to describe with adequate accuracy all the properties of a flat interface in the temperature range from the triple to the critical point
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4.

Вид документа :
Шифр издания : 53/S 81
Автор(ы) : Baidakov V. G., Protsenko S.P., Chernykh G. G., Boltachev G. Sh.
Заглавие : Statistical substantiation of the van der Waals theory of inhomogeneous fluids
Место публикации : Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2002. - Vol.65, №4. - С. 041601-041617
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): lennard-jones fluid--van-der-waals theory --molecular dynamics
Аннотация: Computer experiments on simulation of thermodynamic properties and structural characteristics of a Lennard-Jones fluid in one- and two-phase models have been performed for the purpose of checking the base concepts of the van der Waals theory. Calculations have been performed by the method of molecular dynamics at cutoff radii of the intermolecular potential rc,1=2.6σ and rc,2=6.78σ. The phase equilibrium parameters, surface tension, and density distribution have been determined in a two-phase model with a flat liquid-vapor interface. The strong dependence of these properties on the value of rc is shown. The p,ρ,T properties and correlation functions have been calculated in a homogeneous model for a stable and a metastable fluid. An equation of state for a Lennard-Jones fluid describing stable, metastable, and labile regions has been built. It is shown that at T~1.1 the properties of a flat interface within the computer experimental error can be described by the van der Waals square-gradient theory with an influence parameter κ independent of the density. Taking into account the density dependence of κ through the second moment of the direct correlation function will deteriorate the agreement of the theory with data of computer simulation. The contribution of terms of a higher order than (∇ρ)2 to the Helmholtz free energy of an inhomogeneous system has been considered. It is shown that taking into account terms proportional to (∇ρ)4 leaves no way of obtaining agreement between the theory and simulation data, while taking into consideration of terms proportional to (∇ρ)6 makes it possible to describe with adequate accuracy all the properties of a flat interface in the temperature range from the triple to the critical point
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5.

Вид документа : Статья из журнала
Шифр издания : 53/S 34
Автор(ы) : Schmelzer J. W. P., Boltachev G. Sh., Baidakov V. G.
Заглавие : Classical and generalized Gibbs' approaches and the work of critical cluster formation in nucleation theory
Место публикации : Journal of Chemical Physics. - 2006. - Vol. 124, № 19. - С. 194503/1-194503/18
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): clusters
Аннотация: In the theoretical interpretation of the kinetics of first-order phase transitions, thermodynamic concepts developed long ago by Gibbs are widely employed giving some basic qualitative insights into these processes. However, from a quantitative point of view, the results of such analysis, based on the classical Gibbs approach and involving in addition the capillarity approximation, are often not satisfactory. Some progress can be reached here by the van der Waals and more advanced density functional methods of description of thermodynamically heterogeneous systems having, however, its limitations in application to the interpretation of experimental data as well. Moreover, both mentioned theories—Gibbs’ and density functional approaches—lead to partly contradicting each other’s results. As shown in preceding papers, by generalizing Gibbs’ approach, existing deficiencies and internal contradictions of these two well-established theories can be removed and a new generally applicable tool for the interpretation of phase formation processes can be developed. In the present analysis, a comparative analysis of the basic assumptions and predictions of the classical and the generalized Gibbs approaches is given. It is shown, in particular, that—interpreted in terms of the generalized Gibbs approach—the critical cluster as determined via the classical Gibbs approach corresponds not to a saddle but to a ridge point of the appropriate thermodynamic potential hypersurface. By this reason, the classical Gibbs approach (involving the classical capillarity approximation) overestimates as a rule the work of critical cluster formation in nucleation theory and, in general, considerably.
\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.194503.pdf
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6.

Вид документа : Статья из журнала
Шифр издания : 53/S 34
Автор(ы) : Schmelzer J. W. P., Boltachev G. Sh., Baidakov V. G.
Заглавие : Classical and generalized Gibbs' approaches and the work of critical cluster formation in nucleation theory
Место публикации : Journal of Chemical Physics. - 2006. - Vol. 124, № 19. - С. 194503/1-194503/18
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): clusters
Аннотация: In the theoretical interpretation of the kinetics of first-order phase transitions, thermodynamic concepts developed long ago by Gibbs are widely employed giving some basic qualitative insights into these processes. However, from a quantitative point of view, the results of such analysis, based on the classical Gibbs approach and involving in addition the capillarity approximation, are often not satisfactory. Some progress can be reached here by the van der Waals and more advanced density functional methods of description of thermodynamically heterogeneous systems having, however, its limitations in application to the interpretation of experimental data as well. Moreover, both mentioned theories—Gibbs’ and density functional approaches—lead to partly contradicting each other’s results. As shown in preceding papers, by generalizing Gibbs’ approach, existing deficiencies and internal contradictions of these two well-established theories can be removed and a new generally applicable tool for the interpretation of phase formation processes can be developed. In the present analysis, a comparative analysis of the basic assumptions and predictions of the classical and the generalized Gibbs approaches is given. It is shown, in particular, that—interpreted in terms of the generalized Gibbs approach—the critical cluster as determined via the classical Gibbs approach corresponds not to a saddle but to a ridge point of the appropriate thermodynamic potential hypersurface. By this reason, the classical Gibbs approach (involving the classical capillarity approximation) overestimates as a rule the work of critical cluster formation in nucleation theory and, in general, considerably.
\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.194503.pdf
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7.

Вид документа : Статья из журнала
Шифр издания : 53/P 93
Автор(ы) : Protsenko S.P., Baidakov V. G., Tipeev A. O.
Заглавие : Melting line, spinodal and the endpoint of the melting line in the system with a modified Lennard-Jones potential
Место публикации : Thermophysics and Aeromtchanics. - 2013. - Vol.20, №1. - С. 93-104
Примечания : Bibliogr. : p. 104 (21 ref.)
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): lennard-jones fluid--melting line--metastable state
Аннотация: A molecular dynamics method was used to calculate the pressure p* and the internal energy e* of a liquid and a crystal in stable and metastable states in a system of 2048 particles, which interaction is described by a modified Lennard-Jones potential. For the liquid phase, calculations were performed along 13 isotherms from the range of reduced temperature T* = 0.35-3.0, and for the crystal phase, along 16 isotherms from the range T* =0.1-3.0. The thermal p* = p*(ρ*,T*) and caloric e* = e*(ρ*,T*) equations of state for liquids and crystals have been constructed. The parameters of crystal-liquid phase equilibrium have been determined from the conditions of phases coexistence at positive pressures and in the region of negative pressures, where the coexistent phases are metastable. The spinodal of a stretched liquid has been approximated. It has been found that with a temperature decrease the metastable extension of the melting line meets the spinodal of the liquid phase. The point of their meeting, the endpoint of the melting curve, is the point of termination of crystal-liquid phase equilibrium without the onset of identity of the phases
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8.

Вид документа : Статья из журнала
Шифр издания : 53/P 93
Автор(ы) : Protsenko S.P., Baidakov V. G., Tipeev A. O.
Заглавие : Melting line, spinodal and the endpoint of the melting line in the system with a modified Lennard-Jones potential
Место публикации : Thermophysics and Aeromtchanics. - 2013. - Vol.20, №1. - С. 93-104
Примечания : Bibliogr. : p. 104 (21 ref.)
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): lennard-jones fluid--melting line--metastable state
Аннотация: A molecular dynamics method was used to calculate the pressure p* and the internal energy e* of a liquid and a crystal in stable and metastable states in a system of 2048 particles, which interaction is described by a modified Lennard-Jones potential. For the liquid phase, calculations were performed along 13 isotherms from the range of reduced temperature T* = 0.35-3.0, and for the crystal phase, along 16 isotherms from the range T* =0.1-3.0. The thermal p* = p*(ρ*,T*) and caloric e* = e*(ρ*,T*) equations of state for liquids and crystals have been constructed. The parameters of crystal-liquid phase equilibrium have been determined from the conditions of phases coexistence at positive pressures and in the region of negative pressures, where the coexistent phases are metastable. The spinodal of a stretched liquid has been approximated. It has been found that with a temperature decrease the metastable extension of the melting line meets the spinodal of the liquid phase. The point of their meeting, the endpoint of the melting curve, is the point of termination of crystal-liquid phase equilibrium without the onset of identity of the phases
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9.

Вид документа : Статья из журнала
Шифр издания : 53/M 43
Автор(ы) : Maydanik Yu. F., Chernysheva M. A., Pastukhov V. G.
Заглавие : Investigation of thermal characteristics of high-capacity loop heat pipes after a long-term storage [Электронный ресурс]
Место публикации : Energy . - 2014. - С. Article in press
Систем. требования: http://www.sciencedirect.com/science/article/pii/S0360544214008755
Примечания : 27.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): capacity-- heat-transfer systems--capillary structure,
Аннотация: Repeat thermal tests of two high-capacity LHPs (loop heat pipes) have been conducted after their long-term storage under normal conditions. The first of them 1820 mm long with a capacity of 1200 W and water as a working fluid was made and first tested in 1985. The other device with a length of 2750 mm and a capacity of 800 W, which consisted of two ammonia LHPs joined in series, was made and tested for the first time in 1988. Both the devices were made of stainless steel and equipped with a titanium and nickel capillary structures. The tests, which were conducted in conditions similar to the initial ones, have shown that a long-term storage has not had any considerable impact on the LHP thermal characteristics. Such devices may be used in systems of utilization of low-potential heat and solar energy, and also for heating and cooling various objects
\\\\expert2\\nbo\\Energy\\2014, v. 74, p. 804-809.pdf
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10.

Вид документа : Статья из журнала
Шифр издания : 53/M 43
Автор(ы) : Maydanik Yu. F., Chernysheva M. A., Pastukhov V. G.
Заглавие : Investigation of thermal characteristics of high-capacity loop heat pipes after a long-term storage [Электронный ресурс]
Место публикации : Energy . - 2014. - С. Article in press
Систем. требования: http://www.sciencedirect.com/science/article/pii/S0360544214008755
Примечания : 27.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): capacity-- heat-transfer systems--capillary structure,
Аннотация: Repeat thermal tests of two high-capacity LHPs (loop heat pipes) have been conducted after their long-term storage under normal conditions. The first of them 1820 mm long with a capacity of 1200 W and water as a working fluid was made and first tested in 1985. The other device with a length of 2750 mm and a capacity of 800 W, which consisted of two ammonia LHPs joined in series, was made and tested for the first time in 1988. Both the devices were made of stainless steel and equipped with a titanium and nickel capillary structures. The tests, which were conducted in conditions similar to the initial ones, have shown that a long-term storage has not had any considerable impact on the LHP thermal characteristics. Such devices may be used in systems of utilization of low-potential heat and solar energy, and also for heating and cooling various objects
\\\\expert2\\nbo\\Energy\\2014, v. 74, p. 804-809.pdf
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