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1.
Инвентарный номер: нет.
   
   D 23


    Dashevskaya, E.
    Gyroscopic Effect in Low-Energy Classical Capture of a Rotating Quadrupolar Diatom by an Ion [Текст] / E. Dashevskaya, I. Litvin, E. D. Nikitin // Journal of Physical Chemistry A. - 2006. - Vol. 110, № 9. - С. 2876-2884
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
GYROSCOPIC EFFECT
Аннотация: The low-energy capture of homonuclear diatoms by ions is due mainly to the long-range part of the interpartner potential with leading terms that correspond to charge?quadrupole interaction and charge-induced dipole interaction. The capture dynamics is described by the perturbed-rotor adiabatic potentials and the Coriolis interaction between manifold of states that belong to a given value of the intrinsic angular momentum. When the latter is large enough, it can noticeably affect the capture cross section calculated in the adiabatic channel approximation due to the gyroscopic property of a rotating diatom. This paper presents the low-energy (low-temperature) state-selected partial and mean capture cross sections (rate coefficients) for the charge?quadrupole interaction that include the gyroscopic effect (decoupling of intrinsic angular momentum from the collision axis), quantum correction for the diatom rotation, and the correction for the charge-induced dipole interaction. These results complement recent studies on the gyroscopic effect in the quantum regime of diatom?ion capture

\\\\Expert2\\NBO\\Journal of Physical Chemistry A\\2006, v.110 p.2876.pdf
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2.
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   C 74


   
    Computer study of physical properties of silicon nanostructures [Текст] / A. E. Galashev, I. A. Izmodenov, A. N. Novruzov, O. A. Novruzova // Semiconductors. - 2007. - Vol. 41, № 2. - С. 190-196
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
PHYSICAL PROPERTIES
Аннотация: The method of molecular dynamics is applied to the study of variations in the physical properties of vitreous and amorphous silicon nanoparticles when heated from 300 to 1700 K. The nanoparticles consist of 300, 400, and 500 atoms. The energy and the average length of the Si-Si bond are calculated, and the average number of bonds per atom is determined. Thermally induced strains tend to change the distribution of the excess potential energy among the concentric layers in the nanoparticles. It is shown that, energetically, the most preferential layer is the middle spherical layer of the “warm” nanoparticle. The temperature behavior of the radial and tangential components of the atomic mobility coefficient in the concentric layers is considered. It is established that there is a liquid layer at the nanoparticle surface in the vicinity of the transition to melting. The vitrified Sin nanoparticles are kinetically more stable than the similar-sized amorphous particles.

\\\\Expert2\\NBO\\Semiconductors (ФТП)\\2007, v.41, N 2, p.190.pdf
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3.
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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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4.
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   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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5.
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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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6.
Инвентарный номер: нет.
   
   K 75


    Korochkova, E. A.
    Effect of long-range interactions on the surface tension / E. A. Korochkova, G. Sh. Boltachev, V. G. Baidakov // Russian Journal of Physical Chemistry. - 2006. - Vol.80, №3. - С. 445-448
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR-DYNAMICS SIMULATION -- LIQUID-VAPOR INTERFACE -- CAPILLARY WAVES
Аннотация: The effect of long-range interactions on the surface tension at a liquid-gas interface was considered. An analytical expression for the correction to the surface tension for the cutoff of the particle interaction potential at the distance r(c) was derived based on a step density profile. For the Lennard-Jones fluid, this correction was calculated numerically from the results of computer simulations of the density profiles. It was established that, in the vicinity of the triple point, the correction is as great as similar to 6% at the potential cutoff radius r(c) = 6.78 molecular diameters, a quantity insensitive to the form of the density profile in the interfacial layer

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7.
Инвентарный номер: нет.
   
   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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8.
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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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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.
   
   Г 15


    Галашев, А. Е.
    Молекулярно-динамическое изучение электрических потенциалов в кластерах воды, содержащих ион натрия или хлора [] = A molecular-dynamic study of electric potential in water clusters containing a sodium ion or a chlorine ion / А. Е. Галашев, А. Сервида, Ф. Сигон // Журнал структурной химии. - 1998. - Т. 39, N1. - С. 66-73
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ИОНЫ ХЛОРА -- ИОНЫ НАТРИЯ -- КЛАСТЕРЫ ВОДЫ -- ПОТЕНЦИАЛ ЭЛЕКТРИЧЕСКИЙ -- ЭЛЕКТРИЧЕСКИЙ ПОТЕНЦИАЛ -- МЕТОД МОЛЕКУЛЯРНОЙ ДИНАМИКИ -- КОНСТРУИРОВАНИЕ -- МОЛЕКУЛЫ ВОДЫ -- НАТРИЙ -- Na -- ХЛОР -- Cl
Аннотация: Методом молекулярной динамики с конструированием рассчитаны электрические потенциалы изолированных кластеров воды, содержащих Na+ или Cl-. Число молекул воды в кластерах составляло от 4 до 14. Отмечается ведущая роль электростатического взаимодействия в кластерах, определена зависимость диэлектрической постоянной кластера от его размера

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