Центральная Научная Библиотека УрО РАН

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   B 16

    Baidakov, V. G.
    Extended version of the Van der Waals capillarity theory [Electronic resource] / V. G. Baidakov, G. Sh. Boltachev // Journal of Chemical Physics. - 2004. - Vol. 121, № 17. - P8594-8601

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
VAN-DER-WAALS CHAIN-MOLECULE FLUID
Аннотация: An extended version of the van der Waals capillarity theory describing the liguid-vapor interface in the temperature range from the triple to the critical point is suggested. A model functional of thermodynamic potential for a two-phase Lennard-Jones system taking into account the effect of the highest degree terms of gradient expansion has been constructed. The identity of the thermodynamic and the mechanical definition of Tolman’s length has been proved in the framework of the adopted form of functional. The properties of nuclei of the liquid and the vapor phase are described. The paper determines: the work of formation of a nucleus, density profiles, size dependences of the surface tension, and the parameter ? in the Gibbs-Tolman-Koenig-Buff equation.© 2004 American Institute of Physics.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2004, v.121, p.8594, V. G. Baidakov.pdf
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   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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   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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   B 74

    Boltachev, G. Sh.
    Space charge influence on the angle of conical spikes developing on a liquid-metal anode [Electronic resource] / G. Sh. Boltachev, N. M. Zubarev, O. V. Zubareva // Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2008. - Vol. 77, № 5-2. - P056607/1-056607/10

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ARGON
Аннотация: The influence of the space charge of ions emitted from the surface of a conical spike on its shape has been studied. The problem of the calculation of the spatial distributions of the electric field, ion velocity field, and the space charge density near the cone tip has been reduced to the analysis of a system of ordinary differential equations. As a result of numerical solution of these equations, the criterion for the balance of the capillary and electrostatic forces on the conic surface of a liquid-metal anode has been determined. It has allowed us to relate the electrical current flowing through the system, the applied potential difference, and the cone angle. We have compared the results of our calculations with available experimental data concerning emission from the surface of pure liquid gallium, indium, tin, and some liquid alloys, such as Au+Si, Co+Ge, and Au+Ge. On the basis of the proposed model, explanations have been given for a number of specific features of the emissive behavior of different systems.

\\\\Expert2\\NBO\\Physical Review E\\2008, v.77, N 5, p.056607.pdf
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   B 93

    Bulanov, N. V.
    Characteristic features of the boiling of emulsions having a low-boiling dispersed phase [Electronic resource] / N. V. Bulanov, B. M. Gasanov // Journal of Engineering Physics and Thermophysics. - 2006. - Vol. 79, № 6. - P1130-1133

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BOILING
Аннотация: The results of investigation of heat transfer from thin wires to a boiling emulsion, the dispersed phase of which is formed from a liquid with a boiling temperature much lower than the boiling temperature of the dispersion medium, are presented. Two variants of boiling of such an emulsion are possible: boiling of the dispersed phase alone and simultaneous boiling of the dispersed phase and dispersion medium. In the present work, only the first variant has been studied; it is distinguished by the following most important features: high superheat of the dispersed-phase droplets ?T_sup of the emulsion and a wide temperature range of bubble boiling (50–200°C). For conventional heat carriers (pure liquids and solutions), the value of ?T_sup does not exceed 1–10°C, with the bubble-boiling interval lying within the range from 5 to 20°C.

\\\\Expert2\\NBO\\Journal of Engineering Physics and Thermophysics\\2006, v.79, N 6, P.1130.pdf
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   B 93

    Bulanov, N. V.
    Peculiarities of boiling of emulsions with a low-boiling disperse phase [Electronic resource] / N. V. Bulanov, B. M. Gasanov // International Journal of Heat and Mass Transfer. - 2008. - Vol. 51, № 7-8. - P1628-1632

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BOILING -- NUCLEATION SITE -- HEAT TRAHSFER -- ACTIVATION OF NUCLEATION SITES -- SUPERHEATED LIQUIDS
Аннотация: The heat transfer from thin wires to emulsions with a disperse phase formed from a liquid whose boiling temperature is much lower than the boiling temperature of the disperse medium was investigated. Experiments were conducted at atmospheric pressure on vertical and horizontal wires from 50 to 100 ?m in diameter with n-pentane/glycerine, diethyl ether/water, and freon-113/water and water/oil emulsions.??It was possible to describe the experimental data obtained by one analytical dependence Nu = AArPrM?1[1 ? exp(?JVt)]. The dependence presented was obtained from the proposed model of the chain branched activation of boiling centers in droplets of a superheated liquid. In this case the coefficient J acquires the meaning of the activation rate of these centers.??

\\\\Expert2\\NBO\\International Journal of Heat and Mass Transfer\\2008, v.51, p.1628.pdf
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   S 61


    Simulation of radial pulsed magnetic compaction of a granulated medium in a quasi-static approximation [Electronic resource] / G. Sh. Boltachev, N. V. Volkov, S. V. Dobrov, V. V. Ivanov, A. A. Nozdrin, S. N. Paranin // Technical Physics. - 2007. - Vol. 52, № 10. - P1306-1315

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MAGNETIC COMPACTION
Аннотация: Compression adiabats for alumina-based nanopowders are obtained experimentally, various conditions of pulsed magnetic cylindrically symmetric radial compaction of the nanopowders are tested, and the density distribution in the compacted powders are measured. Using the compression adiabats obtained, quasi-static compaction of a granulated (porous) medium, which is considered to be compact, is simulated. The conditions of uniform and equilibrium compaction on a rigid rod are analyzed. The voidage distribution, stress tensor, and amount of accumulated deformation are calculated. The features of nanopowder compaction, specifically, the presence (absence) of voidage nonuniform radial distribution, are explained.

\\\\Expert2\\NBO\\Technical Physics\\2007, v.52, N 10, p.1306.pdf
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   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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   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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10.

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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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11.

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   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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12.

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   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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13.

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   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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14.

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   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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15.

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   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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16.

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   B 16

    Baidakov, V. G.
    Metastable Lennard-Jones fluids. I. Shear viscosity [Electronic resource] / V. G. Baidakov, S. P. Protsenko, Z. R. Kozlova // Journal of Chemical Physics. - 2012. - Vol.137, №16. - P164507

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LIQUIDS -- GLASS -- CRYSTALS
Аннотация: Molecular dynamics methods have been employed to calculate the coefficient of shear viscosity ηs* of a Lennard-Jones fluid. Calculations have been performed in the range of reduced temperatures 0.4 ⩽ kBT/ɛ ⩽ 2.0 and densities 0.01 ≤ ρσ3 ≤ 1.2. Values of ηs* have been obtained for 217 states, 99 of which refer to metastable liquid and gas regions. The results of calculating ηs* for thermodynamically stable states are in satisfactory agreement with the data of earlier investigations. An equation has been obtained which describes the temperature and density dependence of the coefficient of shear viscosity in stable and metastable regions of the phase diagram up to the boundaries of spontaneous nucleation. The behavior of the coefficient of shear viscosity close to the spinodal of a superheated liquid and supersaturated vapor is discussed and the applicability of the Stokes-Einstein relation at high supercoolings of the liquid phase is examined.

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2012, V.137, p.164507.pdf
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17.

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   B 16

    Baidakov, V. G.
    Temperature dependence of the surface free energy of a crystal-liquid interface [Electronic resource] / V. G. Baidakov // Russian Journal of Physical Chemistry A. - 2012. - Vol.86, №1. - P1763-1765

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NUCLEATION THEORY -- MELTING LINE -- CRYSTAL-LIQUID INTERFACE
Аннотация: A dimensionless complex containing the surface free energy of a crystal-liquid interface γ, and the entropy jump, temperature, and density of a crystal phase is described using the phenomenology of thermodynamic similarity; this complex remains constant at the melting line. It is demonstrated that the complex refines the result obtained by Skripov and Faizullin in [6] and enables us to estimate the temperature dependence of γ. Our calculations show that the surface free energy of the crystal-liquid interface of normally melting compounds is a monotonically increasing function of temperature

\\\\Expert2\\nbo\\Russian Journal of Physical Chemistry A, Focus on Chemistry\\2012, V.86, N 1, p.1763.pdf
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18.

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   B 16

    Baidakov, V. G.
    Cavitation and crystallization in a metastable Lennard-Jones liquid at negative pressures and low temperatures [Electronic resource] / V. G. Baidakov, K. S. Bobrov, A. S. Teterin // Journal of Chemical Physics. - 2011. - Vol.135, №5. - P054512

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
SOLID-LIQUIDS -- LIQUIDS -- LENNARD-JONES
Аннотация: Molecular dynamics simulations have been used to investigate the kinetics of spontaneous cavitation and crystallization in a Lennard-Jones liquid at negative pressures in the temperature range where these processes compete with each other. The nucleation rate has been calculated in NVE and NpT ensembles by the method of mean lifetime and the transition interface sampling method with parallel path swapping. The data obtained have been used to determine in the framework of classical nucleation theory the value of the ratio of the solid–liquid and the liquid–void interfacial free energy for critical crystals and cavities and the values of their volumes at points where the cavitation rate of the liquid is equal to the rate of its crystallization

\\\\Expert2\\nbo\\Journal of Chemical Physics\\2011, v.135, p.054512.pdf
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19.

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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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20.

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   B 16

    Baidakov, V. G.
    Transport coefficients and the spinodal of a fluid [Electronic resource] / V. G. Baidakov // Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. - 2012. - Vol.86, №2. - P021201

ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
COMPUTER SIMULATION -- TRANSPORT COEFFICIENTS -- LENNARD-JONES
Аннотация: Based on the results of computer simulation of transport coefficients in a Lennard-Jones fluid, it has been shown that in (p,T) coordinates, lines of constant values of coefficients of self-diffusion D and excess shear viscosity Δη extended into the region of superheated liquid and supersaturated vapor have an envelope. Each of the ensembles of such lines is divided into two parts by a critical isoline, where the conditions ϕ=ϕc=const (ϕ=D,Δη) are fulfilled. One part of this ensemble has as an envelope the branch of the spinodal that refers to superheated liquid; the other part has the branch of the spinodal of supersaturated vapor. The critical point of liquid-vapor equilibrium is the cusp of the spinodal, at which the critical isolines have a common tangent line with the spinodal and the binodal. Thus, at the approach to the spinodal, the relations (∂D/∂p)T→∞ and (∂Δη/∂p)T→∞ hold

\\\\Expert2\\nbo\\Physical Review E\\2012, v. 86, p.021201.pdf
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