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Общее количество найденных документов : 108
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1.
Инвентарный номер: нет.
   
   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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2.
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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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3.
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   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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4.
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   F 17

    Faizullin, M. Z.
    Hydrate formation in layers of gas-saturated amorphous ice [Electronic resource] / M. Z. Faizullin, A. V. Vinogradov, V. P. Koverda // Chemical Engineering Science. - 2015. - Vol. 130. - С. 135-143. - Bibliogr. : p. 142-143 (44 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
AMORPHOUS ICE -- GAS HYDRATES -- CARBON DIOXIDE
Аннотация: Layers of amorphous ice saturated with methane, ethane, propane and carbon dioxide were obtained by condensation of molecular beams of rarefied vapor and gas on a substrate cooled with liquid nitrogen. The amorphous state of such objects at low temperatures is stabilized by the high viscosity and the small value of the stationary nucleation rate of the crystal phase. Their heating in condition of high metastability is accompanied by spontaneous explosive crystallization, which leads to the formation of gas hydrates. Glass-transition and crystallization temperatures were determined by changes in their dielectric properties under heating. An increase in the gas content in layers of amorphous ice causes an increase in the crystallization temperature without any significant changes in the glass transition temperature. At atmospheric pressure in a liquid n-pentane medium the retention of gas hydrates was observed up to temperatures close to 273. K. Self-preservation ensured the retention of hydrates in a metastable state at temperatures exceeding considerably their equilibrium dissociation temperatures. Samples of gas hydrates obtained at a maximum gas flow rate during the deposition contained up to 15 mass % of methane, 12 mass % of ethane, 13 mass % of propane, and 23 mass % of carbon dioxide

\\\\expert2\\nbo\\Chemical Engineering Science\\2015, v.130, p.135-143.pdf
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5.
Инвентарный номер: нет.
   
   F 17

    Faizullin, M. Z.
    Hydrate formation in layers of gas-saturated amorphous ice [Electronic resource] / M. Z. Faizullin, A. V. Vinogradov, V. P. Koverda // Chemical Engineering Science. - 2015. - Vol. 130. - С. 135-143. - Bibliogr. : p. 142-143 (44 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
AMORPHOUS ICE -- GAS HYDRATES -- CARBON DIOXIDE
Аннотация: Layers of amorphous ice saturated with methane, ethane, propane and carbon dioxide were obtained by condensation of molecular beams of rarefied vapor and gas on a substrate cooled with liquid nitrogen. The amorphous state of such objects at low temperatures is stabilized by the high viscosity and the small value of the stationary nucleation rate of the crystal phase. Their heating in condition of high metastability is accompanied by spontaneous explosive crystallization, which leads to the formation of gas hydrates. Glass-transition and crystallization temperatures were determined by changes in their dielectric properties under heating. An increase in the gas content in layers of amorphous ice causes an increase in the crystallization temperature without any significant changes in the glass transition temperature. At atmospheric pressure in a liquid n-pentane medium the retention of gas hydrates was observed up to temperatures close to 273. K. Self-preservation ensured the retention of hydrates in a metastable state at temperatures exceeding considerably their equilibrium dissociation temperatures. Samples of gas hydrates obtained at a maximum gas flow rate during the deposition contained up to 15 mass % of methane, 12 mass % of ethane, 13 mass % of propane, and 23 mass % of carbon dioxide

\\\\expert2\\nbo\\Chemical Engineering Science\\2015, v.130, p.135-143.pdf
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6.
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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7.
Инвентарный номер: нет.
   
   E 93

   
    Evaluation of metastable region boundaries for liquid and solid states in MD simulations [Electronic resource] / G. V. Ionov, V. V. Dremov, A. V. Karavaev, S. P. Protsenko, V. G. Baidakov, A. O. Tipeev // Journal of Physics : Condensed Matter. - 2014. - Vol.500, №17. - Article number 172004. - Bibliogr. : (6 ref)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DIFFUSION -- DYNAMIC LOADS -- LIQUIDS
Аннотация: An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase.

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8.
Инвентарный номер: нет.
   
   V 76

   
    Vitrification of liquid inclusions in hcp 3He-4He crystal: The role of an intermediate bcc phase [Electronic resource] / N. P. Mikhin, A. P. Birchenko, A. P. Neoneta, E. Y. Rudavskii, V. G. Baidakov // Journal of Low Temperature Physics. - 2014. - Vol.175, № 1-2. - 154-159. . - Bibliogr. : p. 159 (11 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NMR -- RELAXATION TIMES -- SOLID HELIUM
Аннотация: The phase structure of the rapidly quenched solid helium samples is studied by the NMR technique in dilute 3He-4He mixtures at 1.35-1.8 K. The pulse NMR method is used to measure the spin-lattice and spin-spin relaxation times for all coexisting phases. An additional spin-lattice relaxation process is found just before vitrification of the liquid inclusions in hcp matrix. The relaxation rate of the new process coincides with that of bcc solid. It has been found that the new relaxation process is observed only in the temperature region of the phase diagram where an equilibrium bcc phase exists. After the liquid inclusions vitrification has been completed, the contribution from the bcc phase is not detected. The spin-lattice relaxation times in all of coexisting phases are discussed

\\\\expert2\\nbo\\Journal of Low Temperature Physics\\2014, v.175, p. 154-159.pdf
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9.
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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10.
Инвентарный номер: нет.
   
   V 76

   
    Vitrification of liquid inclusions in hcp 3He-4He crystal: The role of an intermediate bcc phase [Electronic resource] / N. P. Mikhin, A. P. Birchenko, A. P. Neoneta, E. Y. Rudavskii, V. G. Baidakov // Journal of Low Temperature Physics. - 2014. - Vol.175, № 1-2. - 154-159. . - Bibliogr. : p. 159 (11 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NMR -- RELAXATION TIMES -- SOLID HELIUM
Аннотация: The phase structure of the rapidly quenched solid helium samples is studied by the NMR technique in dilute 3He-4He mixtures at 1.35-1.8 K. The pulse NMR method is used to measure the spin-lattice and spin-spin relaxation times for all coexisting phases. An additional spin-lattice relaxation process is found just before vitrification of the liquid inclusions in hcp matrix. The relaxation rate of the new process coincides with that of bcc solid. It has been found that the new relaxation process is observed only in the temperature region of the phase diagram where an equilibrium bcc phase exists. After the liquid inclusions vitrification has been completed, the contribution from the bcc phase is not detected. The spin-lattice relaxation times in all of coexisting phases are discussed

\\\\expert2\\nbo\\Journal of Low Temperature Physics\\2014, v.175, p. 154-159.pdf
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