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Общее количество найденных документов : 60
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1.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Cavitation and crystallization in a metastable Lennard-Jones liquid at negative pressures and low temperatures [Electronic resource] / V. G. Baidakov, K. S. Bobrov, A. S. Teterin // Journal of Chemical Physics. - 2011. - Vol.135, №5. - P054512
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SOLID-LIQUIDS -- LIQUIDS -- LENNARD-JONES
Аннотация: Molecular dynamics simulations have been used to investigate the kinetics of spontaneous cavitation and crystallization in a Lennard-Jones liquid at negative pressures in the temperature range where these processes compete with each other. The nucleation rate has been calculated in NVE and NpT ensembles by the method of mean lifetime and the transition interface sampling method with parallel path swapping. The data obtained have been used to determine in the framework of classical nucleation theory the value of the ratio of the solid–liquid and the liquid–void interfacial free energy for critical crystals and cavities and the values of their volumes at points where the cavitation rate of the liquid is equal to the rate of its crystallization

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2011, v.135, p.054512.pdf
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2.
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   B 16


    Baidakov, V. G.
    Cavitation and crystallization in a metastable Lennard-Jones liquid at negative pressures and low temperatures [Electronic resource] / V. G. Baidakov, K. S. Bobrov, A. S. Teterin // Journal of Chemical Physics. - 2011. - Vol.135, №5. - P054512
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SOLID-LIQUIDS -- LIQUIDS -- LENNARD-JONES
Аннотация: Molecular dynamics simulations have been used to investigate the kinetics of spontaneous cavitation and crystallization in a Lennard-Jones liquid at negative pressures in the temperature range where these processes compete with each other. The nucleation rate has been calculated in NVE and NpT ensembles by the method of mean lifetime and the transition interface sampling method with parallel path swapping. The data obtained have been used to determine in the framework of classical nucleation theory the value of the ratio of the solid–liquid and the liquid–void interfacial free energy for critical crystals and cavities and the values of their volumes at points where the cavitation rate of the liquid is equal to the rate of its crystallization

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2011, v.135, p.054512.pdf
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3.
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   B 16


    Baidakov, V. G.
    Crystal nucleation and the solid–liquid interfacial free energy [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Journal of Chemical Physics. - 2012. - Vol.136, №7. - P074510
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES FLUID -- CRYSTAL NUCLEATION -- METASTABLE SYSTEMS
Аннотация: We present the results of molecular dynamics simulation of crystal nucleation in a supercooled Lennard–Jones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defined in computer simulation. The data obtained have been used in the framework of classical nucleation theory to calculate the effective surface energy of crystal nuclei γe. It is shown that the value of γe at T = const exceeds the value of the interfacial free energy at a flat crystal–liquid interface γ∞ and γe < γ∞ at p = const.

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2012, V.136, p.074510.pdf
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4.
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   B 16


    Baidakov, V. G.
    Crystal nucleation and the solid–liquid interfacial free energy [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Journal of Chemical Physics. - 2012. - Vol.136, №7. - P074510
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES FLUID -- CRYSTAL NUCLEATION -- METASTABLE SYSTEMS
Аннотация: We present the results of molecular dynamics simulation of crystal nucleation in a supercooled Lennard–Jones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defined in computer simulation. The data obtained have been used in the framework of classical nucleation theory to calculate the effective surface energy of crystal nuclei γe. It is shown that the value of γe at T = const exceeds the value of the interfacial free energy at a flat crystal–liquid interface γ∞ and γe < γ∞ at p = const.

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2012, V.136, p.074510.pdf
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5.
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   B 16


    Baidakov, V. G.
    Extended version of the Van der Waals capillarity theory [Electronic resource] / V. G. Baidakov, G. Sh. Boltachev // Journal of Chemical Physics. - 2004. - Vol. 121, № 17. - P8594-8601
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
VAN-DER-WAALS CHAIN-MOLECULE FLUID
Аннотация: An extended version of the van der Waals capillarity theory describing the liguid-vapor interface in the temperature range from the triple to the critical point is suggested. A model functional of thermodynamic potential for a two-phase Lennard-Jones system taking into account the effect of the highest degree terms of gradient expansion has been constructed. The identity of the thermodynamic and the mechanical definition of Tolman’s length has been proved in the framework of the adopted form of functional. The properties of nuclei of the liquid and the vapor phase are described. The paper determines: the work of formation of a nucleus, density profiles, size dependences of the surface tension, and the parameter ? in the Gibbs-Tolman-Koenig-Buff equation.© 2004 American Institute of Physics.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2004, v.121, p.8594, V. G. Baidakov.pdf
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6.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Extended version of the Van der Waals capillarity theory [Electronic resource] / V. G. Baidakov, G. Sh. Boltachev // Journal of Chemical Physics. - 2004. - Vol. 121, № 17. - P8594-8601
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
VAN-DER-WAALS CHAIN-MOLECULE FLUID
Аннотация: An extended version of the van der Waals capillarity theory describing the liguid-vapor interface in the temperature range from the triple to the critical point is suggested. A model functional of thermodynamic potential for a two-phase Lennard-Jones system taking into account the effect of the highest degree terms of gradient expansion has been constructed. The identity of the thermodynamic and the mechanical definition of Tolman’s length has been proved in the framework of the adopted form of functional. The properties of nuclei of the liquid and the vapor phase are described. The paper determines: the work of formation of a nucleus, density profiles, size dependences of the surface tension, and the parameter ? in the Gibbs-Tolman-Koenig-Buff equation.© 2004 American Institute of Physics.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2004, v.121, p.8594, V. G. Baidakov.pdf
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7.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Inclusion of corrections of the highest order of smallness in the Van der Waals capillarity theory [Electronic resource] / V. G. Baidakov, G. Sh. Boltachev // High Temperature. - 2005. - Vol. 43, № 4. - P538-545
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
VAN-DER-WAALS CHAIN-MOLECULE FLUID
Аннотация: An extended version of the Van der Waals capillarity theory is suggested, which describes the liquid-vapor interface in the temperature range from the triple to critical point. A model functional of thermodynamic potential of a two-phase Lennard-Jones system is suggested, which takes into account the impact of higher terms of gradient expansion. The identity of the thermodynamic and mechanical definitions of the Tolman parameter is proved within the accepted form of the functional. The properties of the liquid and vapor phase nuclei are described. The work of nucleation, the density profiles, and the dimensional dependence of surface tension are determined.

\\\\Expert2\\NBO\\High Temperature\\2005, v.43, p.538.pdf
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8.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Inclusion of corrections of the highest order of smallness in the Van der Waals capillarity theory [Electronic resource] / V. G. Baidakov, G. Sh. Boltachev // High Temperature. - 2005. - Vol. 43, № 4. - P538-545
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
VAN-DER-WAALS CHAIN-MOLECULE FLUID
Аннотация: An extended version of the Van der Waals capillarity theory is suggested, which describes the liquid-vapor interface in the temperature range from the triple to critical point. A model functional of thermodynamic potential of a two-phase Lennard-Jones system is suggested, which takes into account the impact of higher terms of gradient expansion. The identity of the thermodynamic and mechanical definitions of the Tolman parameter is proved within the accepted form of the functional. The properties of the liquid and vapor phase nuclei are described. The work of nucleation, the density profiles, and the dimensional dependence of surface tension are determined.

\\\\Expert2\\NBO\\High Temperature\\2005, v.43, p.538.pdf
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9.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Metastable extension of the sublimation curve and the critical contact point [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Journal of Chemical Physics. - 2006. - Vol. 124, № 23. - P231101/1-231101/3
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SUPERHEATED LIQUIDS
Аннотация: Molecular dynamics methods have been employed in order to calculate the (p,?,T)-properties and the internal energy of gas and crystal phases in stable and metastable equilibrium coexistence states for a model system consisting of 2048 Lennard-Jones particles. Thermal and caloric equations of state and the spinodal curves of the vapor and crystal phases have been determined. A new algorithm for the computation of phase equilibrium curves is suggested. Employing this method, the sublimation curve and its metastable extension to temperatures above the triple point have been calculated. It is found that the crystal-gas phase equilibrium terminates on the spinodal of the superheated crystal. The point of contact of the sublimation line and the spinodal is a singular point of the thermodynamic surface of states of a simple system considered.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.231101.pdf
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10.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Metastable extension of the sublimation curve and the critical contact point [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Journal of Chemical Physics. - 2006. - Vol. 124, № 23. - P231101/1-231101/3
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SUPERHEATED LIQUIDS
Аннотация: Molecular dynamics methods have been employed in order to calculate the (p,?,T)-properties and the internal energy of gas and crystal phases in stable and metastable equilibrium coexistence states for a model system consisting of 2048 Lennard-Jones particles. Thermal and caloric equations of state and the spinodal curves of the vapor and crystal phases have been determined. A new algorithm for the computation of phase equilibrium curves is suggested. Employing this method, the sublimation curve and its metastable extension to temperatures above the triple point have been calculated. It is found that the crystal-gas phase equilibrium terminates on the spinodal of the superheated crystal. The point of contact of the sublimation line and the spinodal is a singular point of the thermodynamic surface of states of a simple system considered.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.231101.pdf
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