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1.
Инвентарный номер: нет.
   
   T 44


   
    The van der Waals Theory of Capillarity and Computer Simulation / V. G. Baidakov, G. Sh. Boltachev, S. P. Protsenko, G. G. Chernykh // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2002. - Vol.64, №6. - С. 661-670
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMIC PROPERTIES -- LENNARD-JONES FLUID -- VAN-DER-WAALS
Аннотация: Computer experiments are performed on the determination of thermodynamic properties and structural characteristics of the Lennard-Jones fluid in one- and two-phase models to check the basic concepts of the van der Waals theory of capillarity. Calculations are performed using molecular dynamics method. It is shown that, at T* 1.1, the properties of flat interface can be described, within the limits of computer experiment error, in terms of the van der Waals gradient theory with the density-independent influence parameter . The account of density dependence of via the second moment of direct correlation function deteriorates the agreement between the theory and the data of computer simulation. The contribution of inhomogeneous system of higher (than ()2) terms to the Helmholtz free energy of inhomogeneous system is considered. It is shown that the account of terms proportional to ()4 does not lead to the agreement between the theory and the data of computer simulation, whereas the consideration of terms proportional to ()6 makes it possible to describe (with a good accuracy) all the properties of flat interface within the temperature range from triple point to the critical one

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2.
Инвентарный номер: нет.
   
   T 44


   
    The van der Waals Theory of Capillarity and Computer Simulation / V. G. Baidakov, G. Sh. Boltachev, S. P. Protsenko, G. G. Chernykh // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2002. - Vol.64, №6. - С. 661-670
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMIC PROPERTIES -- LENNARD-JONES FLUID -- VAN-DER-WAALS
Аннотация: Computer experiments are performed on the determination of thermodynamic properties and structural characteristics of the Lennard-Jones fluid in one- and two-phase models to check the basic concepts of the van der Waals theory of capillarity. Calculations are performed using molecular dynamics method. It is shown that, at T* 1.1, the properties of flat interface can be described, within the limits of computer experiment error, in terms of the van der Waals gradient theory with the density-independent influence parameter . The account of density dependence of via the second moment of direct correlation function deteriorates the agreement between the theory and the data of computer simulation. The contribution of inhomogeneous system of higher (than ()2) terms to the Helmholtz free energy of inhomogeneous system is considered. It is shown that the account of terms proportional to ()4 does not lead to the agreement between the theory and the data of computer simulation, whereas the consideration of terms proportional to ()6 makes it possible to describe (with a good accuracy) all the properties of flat interface within the temperature range from triple point to the critical one

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3.
Инвентарный номер: нет.
   
   S 81


   
    Statistical substantiation of the van der Waals theory of inhomogeneous fluids / V. G. Baidakov, S. P. Protsenko, G. G. Chernykh, G. Sh. Boltachev // Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2002. - Vol.65, №4. - С. 041601-041617
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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.
Инвентарный номер: нет.
   
   S 81


   
    Statistical substantiation of the van der Waals theory of inhomogeneous fluids / V. G. Baidakov, S. P. Protsenko, G. G. Chernykh, G. Sh. Boltachev // Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2002. - Vol.65, №4. - С. 041601-041617
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    Tensile Strength of two-dimensional Lennard-Jones Crystals. 1. Static Aspect [] : static Aspect / S. P. Protsenko, V. G. Baidakov, A. Y. Komarov // Journal of Structural Chemistry (Russia). - 1995. - V.36, Is.1. - С. 36-42
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRYSTAL LENNARD-JONES -- ASPECT STATIC -- CRYSTAL TWO-DIMENSIONAL -- DEPENDENCE OF TEMPERATURE -- ISOTHERMS
Аннотация: The molecular dynamic method is employed to study the thermodynamic perameters of a two-dimensional Lennard-Jones crysyal at negative pressures. The calculations are performed for five isotherms. The lowest temperature approaches absolute zero, and the highest temperature is 35% lower that than of the triple point. The limits of attainable tension and the thermodynamic stability of the crystal as well as the lifetimes of the ultimately strained states and the relaxation times in a disordering in the crystal are estimated. The thermal characteristics of disordering in the crystalline state are revealed and investigated

\\\\Cserver\\dist\\НБО\\Электронная библиотека_Библиогр1\\Journal of Structural Chemistry\\1995, V. 36, N 1, p.36.pdf
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6.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    Tensile Strength of two-dimensional Lennard-Jones Crystals. 1. Static Aspect [] : static Aspect / S. P. Protsenko, V. G. Baidakov, A. Y. Komarov // Journal of Structural Chemistry (Russia). - 1995. - V.36, Is.1. - С. 36-42
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRYSTAL LENNARD-JONES -- ASPECT STATIC -- CRYSTAL TWO-DIMENSIONAL -- DEPENDENCE OF TEMPERATURE -- ISOTHERMS
Аннотация: The molecular dynamic method is employed to study the thermodynamic perameters of a two-dimensional Lennard-Jones crysyal at negative pressures. The calculations are performed for five isotherms. The lowest temperature approaches absolute zero, and the highest temperature is 35% lower that than of the triple point. The limits of attainable tension and the thermodynamic stability of the crystal as well as the lifetimes of the ultimately strained states and the relaxation times in a disordering in the crystal are estimated. The thermal characteristics of disordering in the crystalline state are revealed and investigated

\\\\Cserver\\dist\\НБО\\Электронная библиотека_Библиогр1\\Journal of Structural Chemistry\\1995, V. 36, N 1, p.36.pdf
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7.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    Melting line, spinodal and the endpoint of the melting line in the system with a modified Lennard-Jones potential [Electronic resource] / S. P. Protsenko, V. G. Baidakov, A. O. Tipeev // Thermophysics and Aeromtchanics. - 2013. - Vol.20, №1. - P93-104. - Bibliogr. : p. 104 (21 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    Melting line, spinodal and the endpoint of the melting line in the system with a modified Lennard-Jones potential [Electronic resource] / S. P. Protsenko, V. G. Baidakov, A. O. Tipeev // Thermophysics and Aeromtchanics. - 2013. - Vol.20, №1. - P93-104. - Bibliogr. : p. 104 (21 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    A molecular-dynamic study of a system of Lennard-Jones disks in the region of the liquid-gas transition: dynamics, structure, thermodynamic properties [Text] / S. P. Protsenko, V. G. Baidakov // Fluid Mechanics - Soviet Research. - 1987. - V.16, N5. - P66-78
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
СИСТЕМА ЛЕННАРД-ДЖОНСА -- ПЕРЕХОД жидкости-ГАЗ -- СВОЙСТВА ТЕРМОДИНАМИЧЕСКИЕ -- системы магнитные -- ЛЕННАРД-ДЖОНСА СИСТЕМА -- ЖИДКОСТЬ-ГАЗ -- ЖИДКОСТЬ -- ГАЗ

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10.
Инвентарный номер: нет.
   
   P 93


    Protsenko, S. P.
    A molecular-dynamic study of a system of Lennard-Jones disks in the region of the liquid-gas transition: dynamics, structure, thermodynamic properties [Text] / S. P. Protsenko, V. G. Baidakov // Fluid Mechanics - Soviet Research. - 1987. - V.16, N5. - P66-78
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
СИСТЕМА ЛЕННАРД-ДЖОНСА -- ПЕРЕХОД жидкости-ГАЗ -- СВОЙСТВА ТЕРМОДИНАМИЧЕСКИЕ -- системы магнитные -- ЛЕННАРД-ДЖОНСА СИСТЕМА -- ЖИДКОСТЬ-ГАЗ -- ЖИДКОСТЬ -- ГАЗ

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