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1.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    First correction to surface tension for the curvature of an interface / V. G. Baidakov, S. P. Protsenko, G. G. Gorbatovskaya // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2009. - Vol.71, №4. - С. 437-445
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LIQUID-VAPOR INTERFACE -- MOLECULAR DYNAMICS -- PRESSURE TENSOR
Аннотация: Tolman parameter delta(T), which determines the first correction to surface tension for the interface curvature, is calculated in molecular-dynamic experiments performed for Lennard-Jones fluid within the temperature range from the critical to the triple point (and slightly below). It is shown that parameter delta(T) is positive and slightly depends on temperature; its absolute magnitude is no larger than 0.1-0.2 molecular diameters and does not coincide with the distance between the equimolecular dividing surface and the surface of tension in a flat interfacial layer, as calculated through the first moment of the pressure tensor. The results of the moleculardynamic experiments are compared with the delta(T) values calculated in terms of the extended version of the van der Waals theory of capillarity. It is established that taking into account terms of higher orders than the squared density gradient in the expansion of the free energy of an inhomogeneous system does not reverse the negative sign at delta(T) and slightly affects its value

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2.
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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3.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    The self-diffusion coefficient in stable and metastable states of the Lennard-Jones fluid [Electronic resource] / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova // Fluid Phase Equilibria. - 2011. - Vol. 305, № 2. - P106-113
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LENNARD-JONES FLUID -- VAPOR -- SUPERHEATED LIQUIDS
Аннотация: Molecular-dynamics simulations have been employed to calculate the self-diffusion coefficient of a Lennard-Jones fluid for 198 sets of state parameters in the range of temperatures 0.35 <= k(B)T/epsilon <= 2.0 and densities 0.005 <= rho sigma(3) <= 1.2. Calculations have been made in stable and metastable states to the boundary of spontaneous nucleation in a model containing 2048 interacting particles. Results of computations, performed in the parameter range of stable states, are compared with the results of previous papers. Equations have been formulated, which describe the dependences of the self-diffusion coefficient on temperature and density and on temperature and pressure in the whole range of parameters including both the stable and metastable (supersaturated vapor, superheated and supercooled liquid) states of fluid

\\\\Expert2\\nbo\\Fluid Phase Equilibria\\2011, v.305, p. 106-113.pdf
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4.
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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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5.
Инвентарный номер: нет.
   
   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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6.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Molecular-Dynamics Investigation of Phase Equilibrium and Surface Tension in Argon−Neon System [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Journal of Physical Chemistry C. - 2008. - Vol.112, №44. - P17231-17234
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS METHOD -- ARGON-NEON -- LENNARD-JONES
Аннотация: The molecular-dynamics method has been used for calculating the density profiles of the mixture argon−neon, surface tension, and adsorption in systems of 4096−8957 Lennard−Jones particles at a reduced temperature T* = kBT/εα0.7 ± 0.01 and a pressure up to p* = pσα3/εα = 0.6, where σα and εα are parameters of the argon potential. The results of calculating phase-equilibrium parameters are compared with data for a single-fluid model of a solution. The paper discusses the applicability of an extended version of the van der Waals capillarity theory to the description of the surface tension of a gas-saturated liquid

\\\\Expert2\\nbo\\Journal of Physical Chemistry C\\2008, v. 112, p.17231.pdf
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7.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Thermodynamic approach to calculating the surface tension of single-component liquids by computer simulations / V. G. Baidakov, S. P. Protsenko, G. G. Chernykh // Russian Journal of Physical Chemistry. - 2006. - Vol.80, №9. - С. 1519-1520
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMIC METHOD -- FLAT LIQUID-VAPOR INTERFACE -- MONTE CARLO
Аннотация: A thermodynamic method for computing the surface tension at a flat liquid-vapor interface by the Monte Carlo or molecular dynamics methods over a wide temperature range was proposed. The approach is based on the Gibbs separating surface method; it does not require information on the mechanical state of the surface layer

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8.
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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9.
Инвентарный номер: нет.
   
   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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10.
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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