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    1/f Fluctuations under acoustic cavitation of liquids / V. N. Skokov, V. P. Koverda, A. V. Reshetnikov, A. V. Vinogradov // Physica A. - 2006. - Vol.364. - С. 63-69

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SELF-ORGANIZED CRITICALITY -- ACOUSTIC CAVITATION -- NONEQUILIBRIUM CONDITIONS
Аннотация: A regime of a generation of fluctuations with 1/f power spectra under cavitation of liquids in an ultrasonic field has been found experimentally. The acoustic cavitation is accompanied by the formation of various spatial structures and scale-invariant distribution functions of fluctuations. It has been shown that local fluctuations can have non-Gaussian distribution. A two-dimensional distributed parameter system of stochastic equations describing interacting nonequilibrium phase transitions has been investigated numerically. It has been shown that the system in a wide range of changing initial conditions and the intensity of external noise is characterized by the 1/f behavior of power spectra and scale-invariant distribution functions of fluctuations. The results of numerical simulation agree qualitatively with the experimental data

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Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Computer simulation of nucleation in a liquid under tension / V. G. Baidakov, S. P. Protsenko // Doklady Physics. - 2004. - Vol.49, №2. - С. 69-72

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MONTE CARLO -- MOLECULAR DYNAMIC METHOD -- LIQUIDS

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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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   B 16

    Baidakov, V. G.
    Effect of the cut-off radius of the intermolecular potential on phase equilibrium and surface tension in Lennard–Jones systems / V. G. Baidakov, G. G. Chernykh, S. P. Protsenko // Chemical Physics Letters. - 2000. - Vol.321, №3-4. - С. 315-320

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR-DYNAMICS SIMULATION -- LIQUID-VAPOR INTERFACE -- LENNARD-JONES FLUID
Аннотация: We present the molecular dynamic simulation results for the liquid–vapour interface of the pure Lennard–Jones fluid. The thermodynamical properties, the surface tension, the effective thickness of interfacial layer and the mean-square amplitude of capillary waves are determined. Calculations have been performed at cut-off radii of the intermolecular potential rc1=2.6σ and rc2=6.78σ. It is shown that the cut-off radius of the interaction potential in the two-phase systems should be chosen to be larger than that in the one-phase systems for an adequate representation of properties

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   B 16

    Baidakov, V. G.
    Mechanical instability and nucleation in a Lennard-Jones fcc crystal at limiting stretching [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Chemical Physics Letters. - 2016. - Vol. 643. - С. 6-9. - Bibliogr. : p. 8-9 (38 ref.)

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ACTIVATION MECHANISMS -- CRITICAL NUCLEI -- CRYSTAL PHASE
Аннотация: The method of molecular dynamics simulation has been used to investigate the mechanism of phase decay of a Lennard-Jones fcc crystal close to the boundary of a'ideal strength'. The attainability of states where the isothermal bulk modulus KT = ρ(∂p/∂ρ)T = 0 and KT < 0 has been demonstrated at negative pressures. It has been shown that the decay of the crystal phase proceeds by different activation mechanisms: (i) by the formation of voids at temperatures below that of the endpoint of the melting line and (ii) by liquid-phase critical nuclei formation above this temperature

\\\\expert2\\nbo\\Chemical Physics Letters\\2016, v. 643, p. 6-9.pdf
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   B 16

    Baidakov, V. G.
    Metastable extension of the melting line and the critical endpoint / V. G. Baidakov, S. P. Protsenko, O. A. Tipeev // Journal of Non-Crystalline Solids : 9th International Symposium on Crystallization in Glasses and Liquids Location, Foz do Iguacu, BRAZIL, 10-13 sep. , 2009 . - 2009. - Vol.356, №52-54. - С. 2923-2927

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR-DYNAMICS SIMULATION -- LENNARD-JONES SYSTEM -- NEGATIVE PRESSURES
Аннотация: Molecular-dynamics methods have been employed to calculate the (p, rho, T)-properties and the internal energy of the Lennard-Jones crystal and liquid phases in both stable and metastable states to the boundaries of limiting supersaturations. Thermal and caloric equations of state have been formulated for determining the parameters of phase equilibrium and approximating the boundaries of essential instability (the spinodal curves). The results of calculations of phase equilibrium parameters from the condition of chemical potentials equality show that the melting line in the region of its metastable extension approaches the spinodal of a stretched liquid. The point of contact (the critical endpoint) is characterized by the following parameter values: T*(m)= 0.5286, p*(m) = -1.7128, rho*(m,l) = 0.7374, rho*(m,c) = 0.9423. The melting line and its metastable extension were also calculated by simulations of two-phase liquid-crystal systems. A comparison of these two approaches has been performed. (C) 2010 Elsevier B.V. All rights reserved

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12.

13.

Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Metastable extension of the melting line and the critical endpoint / V. G. Baidakov, S. P. Protsenko, A. O. Tipeev // Journal of Non-Crystalline Solids. - 2010. - Vol.356, №52-54. - С. 2923-2927

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR-DYNAMICS SIMULATION -- LENNARD-JONES SYSTEM -- NEGATIVE
Аннотация: Molecular-dynamics methods have been employed to calculate the (p, ρ, T)-properties and the internal energy of the Lennard-Jones crystal and liquid phases in both stable and metastable states to the boundaries of limiting supersaturations. Thermal and caloric equations of state have been formulated for determining the parameters of phase equilibrium and approximating the boundaries of essential instability (the spinodal curves). The results of calculations of phase equilibrium parameters from the condition of chemical potentials equality show that the melting line in the region of its metastable extension approaches the spinodal of a stretched liquid. The point of contact (the critical endpoint) is characterized by the following parameter values: Tm⁎ = 0.5286, pm⁎ = − 1.7128, ρm,l⁎ = 0.7374, ρm,c⁎ = 0.9423. The melting line and its metastable extension were also calculated by simulations of two-phase liquid–crystal systems. A comparison of these two approaches has been performed.

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14.

15.

Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Metastable extensions of phase equilibrium lines and singular points of simple substance / V. G. Baidakov, S. P. Protsenko // Journal of Experimental and Theoretical Physics. - 2006. - Vol.103, №6. - С. 876-886

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMIC PROPERTIES -- CRYSTAL -- LIQUID -- GAS
Аннотация: The thermodynamic properties of crystal, liquid, and gas in the stable and metastable states have been determined by molecular dynamics simulation of a system of 2048 Lennard-Jones particles. The spinodals of a superheated crystal, a superheated liquid, and a supersaturated vapor have been approximated; the spinodal for a supercooled liquid turns out to be nonexistent. The liquid-vapor, liquid-crystal, and crystal-vapor equilibrium curves and their extensions beyond the triple point have been calculated. It has been shown that, as distinct from the metastable extension of the saturation curve, which terminates at the zero isotherm, the metastable melting and sublimation curves terminate at, respectively, the stretched liquid and superheated crystal spinodals. The properties of the critical end points of metastable equilibrium of extended phases are considered

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16.

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Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Metastable Lennard-Jones fluids. III. Bulk viscosity [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Journal of Chemical Physics. - 2014. - Vol. 141, № 11. - С. 114503. - Библиогр.: с. 114503 (35 ref.)

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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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19.

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   B 16

    Baidakov, V. G.
    Metastable States in Liquid–Gas Phase Transition. Simulation by the Method of Molecular Dynamics / V. G. Baidakov, S. P. Protsenko // High Temperature. - 2003. - Vol.41, №2. - С. 195-200

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES -- CLOSE-TO-SPINODAL -- LIQUID
Аннотация: The method of molecular dynamics is used to investigate the p, , T-properties and the structural characteristics of the Lennard–Jones fluid in the stable and metastable states in the liquid–gas phase transition. The calculation results demonstrate the presence of phase separation in molecular models at close-to-spinodal supersaturation. The effect of the cut-off radius of the interparticle potential on the process of phase transformation is analyzed, and the position of spinodal of superheated liquid and supersaturated vapor is estimated

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Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Nucleation of liquid droplets and voids in a stretched Lennard-Jones fcc crystal [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Journal of Chemical Physics. - 2015. - Vol. 143, № 12. - С. 124501/1-124501/11

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS SIMULATION -- METASTABLE LENNARD-JONES
Аннотация: The method of molecular dynamics simulation has been used to investigate the phase decay of a metastable Lennard-Jones face-centered cubic crystal at positive and negative pressures. It is shown that at high degrees of metastability, crystal decay proceeds through the spontaneous formation and growth of new-phase nuclei. It has been found that there exists a certain boundary temperature. Below this temperature, the crystal phase disintegrates as the result of formation of voids, and above, as a result of formation of liquid droplets. The boundary temperature corresponds to the temperature of cessation of a crystal–liquid phase equilibrium when the melting line comes in contact with the spinodal of the stretched liquid. The results of the simulations are interpreted in the framework of classical nucleation theory. The thermodynamics of phase transitions in solids has been examined with allowance for the elastic energy of stresses arising owing to the difference in the densities of the initial and the forming phases. As a result of the action of elastic forces, at negative pressures, the boundary of the limiting superheating (stretching) of a crystal approaches the spinodal, on which the isothermal bulk modulus of dilatation becomes equal to zero. At the boundary of the limiting superheating (stretching), the shape of liquid droplets and voids is close to the spherical one

\\\\expert2\\nbo\\Journal of Chemical Physics\\2015, v.143, p.124501.pdf
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   B 16

    Baidakov, V. G.
    On two approaches to determination of the nucleation rate of a new phase in computer experiments / V. G. Baidakov, A. O. Tipeev // Thermochimica Acta. - 2011. - Vol.522, №1-2. - С. 14-19

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HOMOGENEOUS NUCLEATION -- MOLECULAR DYNAMICS -- METASTABLE SYSTEMS
Аннотация: The present paper gives a comparative evaluation of two approaches to the determination of the homogeneous nucleation rate in molecular dynamics computer experiments, viz. the methods of the mean lifetime of a metastable system and the mean time of the first passage to a cluster of a prescribed size. The crystal nucleation rate in a supercooled Lennard–Jones liquid has been determined in molecular dynamics simulation as a function of pressure at a reduced temperature T* = 0.55. The results of simulation have been compared with classical homogeneous nucleation theory. Good agreement between theory and the results of computer simulation has been found

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25.

Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Shear and bulk viscosity in stable and metastable states of a Lennard-Jones liquid / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova // Chemical Physics Letters. - 2011. - Vol.135, №4-6. - С. 166-170

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR-DYNAMICS SIMULATION -- LENNARD-JONES LIQUID -- LIQUID–CRYSTAL
Аннотация: Molecular-dynamics simulations have been employed to calculate the coefficients of shear and bulk viscosity of a Lennard-Jones liquid in the temperature range T∗ = 0.4–2.0 in stable and metastable states. Penetration into the region of superheated states, as distinct from supercooled ones, does not lead to any essential changes in the shear viscosity. The bulk viscosity increases at the approach to the lines of liquid–crystal and liquid–gas equilibrium and in the metastable states. The evolution of autocorrelation functions of the components of the pressure tensor and the characteristic times of the viscoelastic relaxation of both a superheated and supercooled liquids has been investigated

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27.

Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Surface free energy of the crystal-liquid interface on the metastable extension of the melting curve [Electronic resource] / V. G. Baidakov, S. P. Protsenko, A. O. Tipeev // Journal of Experimental and Theoretical Physics Letters. - 2014. - Vol.98, №12. - С. 801-804. - Bibliogr. : p. 804 (14 ref.)

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
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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Инвентарный номер: нет.

   B 16

    Baidakov, V. G.
    Surface tension of cavitation pockets according to data of computer simulation of nucleation in a stretched fluid [Electronic resource] / V. G. Baidakov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2015. - Vol. 77, № 2. - С. 119-124. - Bibliogr. : p. 124 (40 ref.)

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CAVITATION POCKETS -- lENNARD-JONES FLUID
Аннотация: Surface tension γ and effective radius R of critical cavitation pockets in a stretched Lennard-Jones fluid have been determined from the data on pocket formation work W *. The W * value has been calculated in terms of the stationary homogeneous nucleation theory from the results of molecular dynamics simulation of the parameters of cavitation process in a range of reduced temperatures T* = k B T/ɛ = 0.35–0.8. The calculated data have been approximated by the extended Tolman equation, which, in addition to linear correction (∼δ∞/R), takes into account the quadratic correction (∼l 2/R 2) for curvature to the surface tension of a critical pocket. It has been shown that parameter δ∞ is negative and amounts to a few tenths of an atom diameter, with the value of l being substantially dependent on temperature and reaching the diameter of a Lennard-Jones atom at the upper boundary of the considered temperature range.

\\\\expert2\\nbo\\Colloid Journal\\2015, V.77, N2,119.pdf
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