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Общее количество найденных документов : 64
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1.
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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2.
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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3.
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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4.
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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5.
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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6.
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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7.
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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8.
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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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.
   
   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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