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

    Baidakov, V. G.
    Thermal and caloric equations of state for stable and metastable Lennard-Jones fluids. I. Molecular-dynamics simulations [Electronic resource] / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova // Fluid Phase Equilibria. - 2008. - Vol. 263, № 1. - P55-63
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
EQUATION OF STATE -- COMPUTER SIMULATION -- LENNARD-JONES FLUID -- METASTABLE PHASES -- SPINODALS
Аннотация: The method of molecular dynamics has been used to calculate the pressure, internal energy and isochoric heat capacity of the Lennard–Jones fluid for 208 states in the range of temperatures 0.35 kBT 2.0 and densities 0.001 1.2. The array of data obtained, along with stable states, includes homogeneous metastable states (supersaturated vapor, superheated and supercooled liquid). Spinodals of supersaturated vapor and superheated liquid have been approximated. In a stable region the data obtained are compared with the results of previous papers. The behavior of thermodynamic properties of the fluid in the event of homogeneity disturbance and formation of micro-heterogeneous (“two-phase”) states has been considered.

\\\\Expert2\\nbo\\Fluid Phase Equilibria\\2008, v.263, p.55.pdf
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2.
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   B 16

    Baidakov, V. G.
    The isochoric heat capacity of a metastable Lennard-Jones fluid [Electronic resource] / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova // Chemical Physics Letters. - 2007. - Vol. 447, № 4-6. - P236-240
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES FLUID
Аннотация: The article presents the results of molecular-dynamics calculations of the isochoric heat capacity, cv, and the (p, ?, T) – properties of the Lennard-Jones fluid in the region of liquid–gas phase transition in stable and metastable states. The system under investigation contains 2048 particles, the cut-off radius of the potential is chosen equal to 6.78?. The results of computations of the (p, ?, T) – properties have been used to approximate the location of the spinodal. Values of cv have been determined along the gas and the liquid branches of the spinodal. A thermodynamic relation that determines the value of cv on the spinodal in terms of derivatives with respect to temperature of the entropy, pressure and specific volume along the spinodal has been obtained. It is shown that molecular-dynamics data are in agreement with the results of the thermodynamic analysis.????

\\\\Expert2\\NBO\\Chemical Physics Letters\\2007, v. 447, p.236.pdf
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3.
Инвентарный номер: нет.
   
   M 61

   
    Metastable extension of the liquid-vapor phase equilibrium curve and surface tension [Electronic resource] / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova, G. G. Chernykh // Journal of Chemical Physics. - 2007. - Vol. 126, № 21. - P214505/1-214505/9
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LIQUID
Аннотация: The method of molecular dynamics has been used to calculate the parameters of liquid-vapor phase equilibrium and the surface tension in a two-phase system of 4096 Lennard-Jones particles. Calculations have been made in a range from the triple point to near-critical temperature and also at temperatures below the triple point corresponding to the metastable equilibrium of a supercooled liquid and supersaturated vapor. To determine the surface tension, along with a mechanical approach a thermodynamic one has been used as well. The latter was based on calculation of the excess internal energy of an interfacial layer. It has been shown that in accuracy the thermodynamic approach is as good as the more sophisticated mechanical one. Low-temperature asymptotics of the phase-equilibrium curve and also of liquid and vapor spinodals have been considered in the Lennard-Jones and the van der Waals models. The behavior of the surface tension and the excess internal energy of an interfacial layer at T>0 is discussed.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2007, v.126, p.214505.pdf
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4.
Инвентарный номер: нет.
   
   C 74

   
    Computer simulation of nucleation in a gas-saturated liquid [Electronic resource] / S. P. Protsenko, V. G. Baidakov, A. S. Teterin, E. R. Zhdanov // Journal of Chemical Physics. - 2007. - Vol. 126, № 9. - P094502/1-094502/14
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LIQUID
Аннотация: Molecular dynamics methods have been used to investigate the kinetics of the liquid-gas phase transition in a two-component Lennard-Jones system at negative pressures and elastic stretches of the liquid to values close to spinodal ones. The molecular dynamics system consists of 2048 interacting particles with parameters of the Lennard-Jones potential for argon and neon. Density dependences of pressure and internal energy have been calculated for stable and metastable states of the mixture at a temperature T*?0.7±0.01 and three values of the concentration. The location of mechanical and the diffusion spinodals has been determined. It has been established that a gas-saturated mixture retains its stability against finite variations of state variables up to stretches close to the values near the diffusion spinodal. The statistic laws of the process of destruction of the metastable state have been investigated. The lifetimes of the metastable phase have been determined. It is shown that owing to the small height of the potential barrier that separates the microheterogeneous from the homogeneous state a system of finite size has a possibility to make the reverse transition from the microheterogeneous into the homogeneous state. The lifetimes of the system in the microheterogeneous state, as well as the expectation times of the occurrence of a critical nucleus, are described by Poissonian distributions.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2007, v.126, p.094502, S.P.Protsenko.pdf
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5.
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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6.
Инвентарный номер: нет.
   
   S 34

    Schmelzer, J. W. P.
    Classical and generalized Gibbs' approaches and the work of critical cluster formation in nucleation theory [Electronic resource] / J. W. P. Schmelzer, G. Sh. Boltachev, V. G. Baidakov // Journal of Chemical Physics. - 2006. - Vol. 124, № 19. - P194503/1-194503/18
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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.
Инвентарный номер: нет.
   
   B 74

    Boltachev, G. Sh.
    The Second and Third Virial Coefficients of Simple Fluids [Electronic resource] / G. Sh. Boltachev, V. G. Baidakov // High Temperature. - 2006. - Vol. 44, № 1. - P83-90
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
FLUID CONDITION
Аннотация: The asymptotic behavior of the second B and third C virial coefficients in the low temperature region is analyzed for fluids with a spherical pair-additive potential of interparticle interaction. The temperature dependences B( T) and C( T) are approximated by expressions which convey correctly the behavior of the virial coefficients in the low-and high-temperature limits. The free parameters of approximation formulas for pure nitrogen, argon, and oxygen are determined. The derived virial equations of state are used to calculate the limit of significant instability of the gas phase in a wide temperature range.

\\\\Expert2\\NBO\\High Temperature\\2006, v.44, p.83.pdf
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8.
Инвентарный номер: нет.
   
   B 74

    Boltachev, G. Sh.
    Properties of argon liquid-vapor interface [Electronic resource] / G. Sh. Boltachev, V. G. Baidakov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2006. - Vol. 68, № 1. - P26-31
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ARGON
Аннотация: The short-wave cutoff boundary of the capillary wave spectrum is established. Effective thickness L b of the “bare” density profile in the interfacial layer is calculated according to experimental data on the ellipticity ratio of reflected light. The free parameters of the extended van der Waals theory of capillarity are determined. The positions of the equimolecular dividing surface and tension surface are calculated, as well as the temperature dependence of the Tolman parameter.

\\\\Expert2\\NBO\\Colloid Journal\\2006, V.68, N1,26.pdf
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9.
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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10.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Singular Point of a System of Lennard-Jones Particles at Negative Pressures [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Physical Review Letters. - 2005. - Vol. 95, № 1. - P015701/1-015701/4
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES FLUID
Аннотация: The method of molecular dynamics is used in a system of 2048 Lennard-Jones particles to determine the spinodal of a stretched liquid and crystal and the lines of their phase equilibrium at negative pressures. It is shown that a metastable extension of the melting line does not reach the zero isotherm, and ends on the spinodal of a stretched liquid. The point of termination of metastable liquid-crystal phase equilibrium is the singular point at a thermodynamic surface of states.

\\\\Expert2\\NBO\\Physical Review Letters\\2005. v.95, p.015701.pdf
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