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1.

Вид документа : Статья из журнала
Шифр издания : 53/E 93
Автор(ы) : Ionov G. V., Dremov V. V., Karavaev A. V., Protsenko S.P., Baidakov V. G., Tipeev A. O.
Заглавие : Evaluation of metastable region boundaries for liquid and solid states in MD simulations [Электронный ресурс]
Место публикации : Journal of Physics : Condensed Matter. - 2014. - Vol.500, №17. - С. Article number 172004
Систем. требования: http://www.scopus.com/record/display.url?eid=2-s2.0-84902335896&origin=resultslist&sort=plf-f&src=s&st1=Baidakov&st2
Примечания : Bibliogr. : (6 ref) . - 26.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): diffusion--dynamic loads--liquids
Аннотация: An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase.
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2.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P.
Заглавие : Metastable Lennard-Jones fluids. III. Bulk viscosity [Электронный ресурс]
Место публикации : Journal of Chemical Physics. - 2014. - Vol. 141, № 11. - С. 114503
Систем. требования: http://scitation.aip.org/content/aip/journal/jcp/141/11/10.1063/1.4895624
Примечания : Библиогр.: с. 114503 (35 ref.). - 25.08.2015
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): liquids--thermal conductivity of gases--molecular dynamics
Аннотация: The method of equilibrium molecular-dynamics simulation in combination with the Green-Kubo formula has been used to calculate the bulk viscosity of a Lennard-Jones fluid. Calculations have been made at temperatures 0.4 ≤ kBT/ε ≤ 2.0 and densities 0.0075 ≤ ρσ3≤ 1.2 at 116 stable and 106 metastable states of liquid and gas. The depth of penetration into the region of metastable states was limited by spontaneous nucleation. In the region of stable states the data obtained are compared with the results of previous investigations. It has been established that the system transition across the lines of liquid-gas and liquid-crystal phase equilibrium and penetration into the metastable regions of liquid and gas are connected with increasing bulk viscosity. The behavior of bulk viscosity close to the spinodal of a superheated liquid and supersaturated vapor is discussed
\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.114503.pdf
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3.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P.
Заглавие : Metastable Lennard-Jones fluids. II. Thermal conductivity [Электронный ресурс]
Место публикации : Journal of Chemical Physics. - 2014. - Vol.140, №21. - С. 214506
Систем. требования: http://scitation.aip.org/content/aip/journal/jcp/140/21/10.1063/1.4880958
Примечания : Bibliogr. : p. 214506 (44 ref.). - 25.08.2015
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): molecular dynamics--lennard-jones liquid
Аннотация: The method of equilibrium molecular dynamics with the use of the Green-Kubo formalism has been used to calculate the thermal conductivity λ in stable and metastable regions of a Lennard-Jones fluid. Calculations have been made in the range of reduced temperatures 0.4 ≤ T* = k BT/ε ≤ 2.0 and densities 0.01 ≤ ρ* = ρσ3 ≤ 1.2 on 15 isotherms for 234 states, 130 of which refer to metastable regions: superheated and supercooled liquids, supersaturated vapor. Equations have been built up which describe the dependence of the regular part of the thermal conductivity on temperature and density, and also on temperature and pressure. It has been found that in (p, T) variables in the region of a liquid-gas phase transition a family of lines of constant value of excess thermal conductivity Δλ = λ - λ0, where λ0 is the thermal conductivity of a dilute gas, has an envelope which coincides with the spinodal. Thus, at the approach to the spinodal of a superheated liquid and supersaturated vapor (∂Δλ /∂p)T → ∞, (∂Δλ/∂T) p → ∞.
\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.214506.pdf
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4.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P., Tipeev A. O.
Заглавие : Surface free energy of the crystal-liquid interface on the metastable extension of the melting curve [Электронный ресурс]
Место публикации : Journal of Experimental and Theoretical Physics Letters. - 2014. - Vol.98, №12. - С. 801-804
Систем. требования: http://www.scopus.com.
Примечания : Bibliogr. : p. 804 (14 ref.). - 26.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): surface energy e--lennard-jones system--dynamics simulation
Аннотация: The surface free energy γ, excess surface energy e, and excess surface stress τ at the crystal-liquid interface of a Lennard-Jones system have been determined by molecular dynamics simulation. The calculations have been performed for temperatures both above and below the triple-point temperature for the region where each of the coexisting phases is metastable and is at a negative pressure. The asymptotic behavior of γ, e, and τ has been analyzed near the endpoint of the melting curve, which is a point of the contact of the metastable extension of the melting curve and the spinodal of the stretched liquid [V.G. Baidakov and S.P. Protsenko, Phys. Rev. Lett. 95, 015701 (2005)]. It has been found that γ, e, and τ at this point are finite and the excess surface entropy is zero
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5.

Вид документа : Статья из журнала
Шифр издания : 53/E 93
Автор(ы) : Ionov G. V., Dremov V. V., Karavaev A. V., Protsenko S.P., Baidakov V. G., Tipeev A. O.
Заглавие : Evaluation of metastable region boundaries for liquid and solid states in MD simulations [Электронный ресурс]
Место публикации : Journal of Physics : Condensed Matter. - 2014. - Vol.500, №17. - С. Article number 172004
Систем. требования: http://www.scopus.com/record/display.url?eid=2-s2.0-84902335896&origin=resultslist&sort=plf-f&src=s&st1=Baidakov&st2
Примечания : Bibliogr. : (6 ref) . - 26.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): diffusion--dynamic loads--liquids
Аннотация: An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase.
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6.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P.
Заглавие : Metastable Lennard-Jones fluids. III. Bulk viscosity [Электронный ресурс]
Место публикации : Journal of Chemical Physics. - 2014. - Vol. 141, № 11. - С. 114503
Систем. требования: http://scitation.aip.org/content/aip/journal/jcp/141/11/10.1063/1.4895624
Примечания : Библиогр.: с. 114503 (35 ref.). - 25.08.2015
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): liquids--thermal conductivity of gases--molecular dynamics
Аннотация: The method of equilibrium molecular-dynamics simulation in combination with the Green-Kubo formula has been used to calculate the bulk viscosity of a Lennard-Jones fluid. Calculations have been made at temperatures 0.4 ≤ kBT/ε ≤ 2.0 and densities 0.0075 ≤ ρσ3≤ 1.2 at 116 stable and 106 metastable states of liquid and gas. The depth of penetration into the region of metastable states was limited by spontaneous nucleation. In the region of stable states the data obtained are compared with the results of previous investigations. It has been established that the system transition across the lines of liquid-gas and liquid-crystal phase equilibrium and penetration into the metastable regions of liquid and gas are connected with increasing bulk viscosity. The behavior of bulk viscosity close to the spinodal of a superheated liquid and supersaturated vapor is discussed
\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.114503.pdf
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7.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P.
Заглавие : Metastable Lennard-Jones fluids. II. Thermal conductivity [Электронный ресурс]
Место публикации : Journal of Chemical Physics. - 2014. - Vol.140, №21. - С. 214506
Систем. требования: http://scitation.aip.org/content/aip/journal/jcp/140/21/10.1063/1.4880958
Примечания : Bibliogr. : p. 214506 (44 ref.). - 25.08.2015
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): molecular dynamics--lennard-jones liquid
Аннотация: The method of equilibrium molecular dynamics with the use of the Green-Kubo formalism has been used to calculate the thermal conductivity λ in stable and metastable regions of a Lennard-Jones fluid. Calculations have been made in the range of reduced temperatures 0.4 ≤ T* = k BT/ε ≤ 2.0 and densities 0.01 ≤ ρ* = ρσ3 ≤ 1.2 on 15 isotherms for 234 states, 130 of which refer to metastable regions: superheated and supercooled liquids, supersaturated vapor. Equations have been built up which describe the dependence of the regular part of the thermal conductivity on temperature and density, and also on temperature and pressure. It has been found that in (p, T) variables in the region of a liquid-gas phase transition a family of lines of constant value of excess thermal conductivity Δλ = λ - λ0, where λ0 is the thermal conductivity of a dilute gas, has an envelope which coincides with the spinodal. Thus, at the approach to the spinodal of a superheated liquid and supersaturated vapor (∂Δλ /∂p)T → ∞, (∂Δλ/∂T) p → ∞.
\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.214506.pdf
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8.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P., Tipeev A. O.
Заглавие : Surface free energy of the crystal-liquid interface on the metastable extension of the melting curve [Электронный ресурс]
Место публикации : Journal of Experimental and Theoretical Physics Letters. - 2014. - Vol.98, №12. - С. 801-804
Систем. требования: http://www.scopus.com.
Примечания : Bibliogr. : p. 804 (14 ref.). - 26.08.2014
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): surface energy e--lennard-jones system--dynamics simulation
Аннотация: The surface free energy γ, excess surface energy e, and excess surface stress τ at the crystal-liquid interface of a Lennard-Jones system have been determined by molecular dynamics simulation. The calculations have been performed for temperatures both above and below the triple-point temperature for the region where each of the coexisting phases is metastable and is at a negative pressure. The asymptotic behavior of γ, e, and τ has been analyzed near the endpoint of the melting curve, which is a point of the contact of the metastable extension of the melting curve and the spinodal of the stretched liquid [V.G. Baidakov and S.P. Protsenko, Phys. Rev. Lett. 95, 015701 (2005)]. It has been found that γ, e, and τ at this point are finite and the excess surface entropy is zero
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9.

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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10.

Вид документа : Статья из журнала
Шифр издания : 53/B 16
Автор(ы) : Baidakov V. G., Protsenko S.P., Tipeev A. O.
Заглавие : Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line [Электронный ресурс]
Место публикации : Journal of Chemical Physics. - 2013. - Vol.139, №22. - С. Article number 224703
Систем. требования: http://scitation.aip.org/content/aip/journal/jcp/139/22/10.1063/1.4837695
Примечания : Bibliogr. : 47 ref. . - 25.08.2015
ББК : 53
Предметные рубрики: ФИЗИКА
Ключевые слова (''Своб.индексиров.''): coexistence curve --interfacial stress--iynterfacial free energ
Аннотация: The crystal-liquid interfacial free energy γ has been calculated as a function of the crystal orientation in a molecular dynamics experiment in a system of Lennard-Jones (LJ) particles with a cutoff radius of the potential rc *=rc/σ=6.78 at a triple-point temperature Tt *=kBTt/ε=0. 692 and temperatures above (in the region of the stable coexistence of liquid and solid phases) and below (metastable continuation of the coexistence curve of liquid and solid phases) the temperature Tt *. At T*=Tt *, for determining γ use was made of the method of cleaving potential. The temperature dependence of γ on the crystal-liquid coexistence curve has been determined by the Gibbs-Cahn thermodynamic integration method. In the region of stable phase coexistence (Tt * T*Tt *) good agreement with the data of Davidchack and Laird [J. Chem. Phys. 118, 7651 (2003)] has been obtained with respect to the character of the temperature dependence of γ and the orientation anisotropy. In the region of metastable phase coexistence (![CDATA[T* T *Tt *) at the approach to the endpoint of the melting line (TK *
\\\\expert2\\nbo\\Journal of Chemical Physics\\2013, v.139, p.224703.pdf
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