P 93 Protsenko, S. P. A molecular-dynamic study of a system of Lennard-Jones disks in the region of the liquid-gas transition: dynamics, structure, thermodynamic properties [Text] / S. P. Protsenko, V. G. Baidakov // Fluid Mechanics - Soviet Research. - 1987. - V.16, N5. - P66-78 Рубрики: ФИЗИКА Кл.слова (ненормированные): СИСТЕМА ЛЕННАРД-ДЖОНСА -- ПЕРЕХОД жидкости-ГАЗ -- СВОЙСТВА ТЕРМОДИНАМИЧЕСКИЕ -- системы магнитные -- ЛЕННАРД-ДЖОНСА СИСТЕМА -- ЖИДКОСТЬ-ГАЗ -- ЖИДКОСТЬ -- ГАЗ |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
P 93 Protsenko, S. P. Tensile Strength of two-dimensional Lennard-Jones Crystals. 1. Static Aspect [] : static Aspect / S. P. Protsenko, V. G. Baidakov, A. Y. Komarov // Journal of Structural Chemistry (Russia). - 1995. - V.36, Is.1. - С. 36-42 Рубрики: ФИЗИКА Кл.слова (ненормированные): CRYSTAL LENNARD-JONES -- ASPECT STATIC -- CRYSTAL TWO-DIMENSIONAL -- DEPENDENCE OF TEMPERATURE -- ISOTHERMS Аннотация: The molecular dynamic method is employed to study the thermodynamic perameters of a two-dimensional Lennard-Jones crysyal at negative pressures. The calculations are performed for five isotherms. The lowest temperature approaches absolute zero, and the highest temperature is 35% lower that than of the triple point. The limits of attainable tension and the thermodynamic stability of the crystal as well as the lifetimes of the ultimately strained states and the relaxation times in a disordering in the crystal are estimated. The thermal characteristics of disordering in the crystalline state are revealed and investigated \\\\Cserver\\dist\\НБО\\Электронная библиотека_Библиогр1\\Journal of Structural Chemistry\\1995, V. 36, N 1, p.36.pdf |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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. |
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 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 |
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 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 |
B 16 Baidakov, V. G. Metastable phase equilibria in a Lennard-Jones system / V. G. Baidakov, S. P. Protsenko // Journal of Engineering Thermophysics. - 2007. - Vol.16, №4. - С. 249-258 Рубрики: ФИЗИКА Кл.слова (ненормированные): METHOD MOLECULAR DYNAMICS -- INTERNAL ENERGY -- LENNARD-JONES Аннотация: A method of molecular dynamics is used to calculate the pressure, internal energy, and isochoric heat capacity in a system of 2048 Lennard-Jones particles in the range of reduced temperatures from 0.1 to 2.0 and the range of densities from 0.001 to 1.15. Local equations of state for the gas, liquid, and crystalline phases are derived. The spinodals of a superheated (extended) liquid, supersaturated vapor, and superheated (extended) crystal are determined. It is shown that the spinodal of a supercooled liquid is nonexistent. An algorithm to calculate the lines of phase equilibria is constructed. The lines of liquid-gas, liquid-crystal, crystal-gas phase equilibria, and their metastable extensions are determined. It is shown that the metastable extensions of the melting and sublimation lines terminate at the spinodals of the liquid and crystal, respectively. The properties of final critical points in the lines of melting and sublimation are considered |
B 16 Baidakov, V. G. Spinodal and the melting curve of a Lennard-Jones crystal at negative pressure / V. G. Baidakov, S. P. Protsenko // Doklady Physics. - 2005. - Vol.50, №6. - С. 303-307 Рубрики: ФИЗИКА Кл.слова (ненормированные): LIQUIDS -- CRYSTALS -- LENNARD-JONES |
B 16 Baidakov, V. G. Computer simulation of nucleation in a liquid under tension / V. G. Baidakov, S. P. Protsenko // Doklady Physics. - 2004. - Vol.49, №2. - С. 69-72 Рубрики: ФИЗИКА Кл.слова (ненормированные): MONTE CARLO -- MOLECULAR DYNAMIC METHOD -- LIQUIDS |
B 16 Baidakov, V. G. Metastable States in Liquid–Gas Phase Transition. Simulation by the Method of Molecular Dynamics / V. G. Baidakov, S. P. Protsenko // High Temperature. - 2003. - Vol.41, №2. - С. 195-200 Рубрики: ФИЗИКА Кл.слова (ненормированные): LENNARD-JONES -- CLOSE-TO-SPINODAL -- LIQUID Аннотация: The method of molecular dynamics is used to investigate the p, , T-properties and the structural characteristics of the Lennard–Jones fluid in the stable and metastable states in the liquid–gas phase transition. The calculation results demonstrate the presence of phase separation in molecular models at close-to-spinodal supersaturation. The effect of the cut-off radius of the interparticle potential on the process of phase transformation is analyzed, and the position of spinodal of superheated liquid and supersaturated vapor is estimated |