Molecular dynamics simulations of one-dimensional Lennard-Jones systems

One-dimensional Lennard-Jones systems are investigated by molecular dynamics simulations. The full Lennard-Jones potential is compared to the repulsive Lennard-Jones potential. It is found that the pair correlation function and the normalized velocity autocorrelation function agree at high densities and high temperature. However, the diffusion coefficient indicates that the attractive potential introduces additional correlations into particle dynamics which are not reflected in the statics. These results are in agreement with three-dimensional studies.     

一维非定常流体力学数值模拟

非线性的流体偏微分方程中的激波间断解是物理中很有挑战的问题,其中的Riemann问题可采用解析的方法求出理论解,但采用近似解的方法进行流体动力学数值模拟也可以有效地追踪和捕捉激波.本文以一维激波管为例,对非定常流体基本方程组采用Roe通量差分裂格式,并进行数值模拟.通过与理论解对比,发现其符合度较好.     

The dispersion relation of the dynamic structure factor of one-dimensional Lennard-Jones fluids

A molecular dynamics computer simulation of a one-dimensional repulsive Lennard-Jones system shows that “gaps” exist in the dispersion relation of the dynamic structure factor.     

Collective transport of Lennard-Jones particles through one-dimensional periodic potentials

The surrounding media in which transport occurs contains various kinds of fields, such as particle potentials and external potentials. One of the important questions is how elements work and how position and momentum are redistributed in the diffusion under these conditions. For enriching Fick's law, ordinary non-equilibrium statistical physics can be used to understand the complex process. This study attempts to discuss particle transport in the one-dimensional channel under external potential fields. Two kinds of potentials—the potential well and barrier—which do not change the potential in total, are built during the diffusion process. There are quite distinct phenomena because of the different one-dimensional periodic potentials. By the combination of a Monte Carlo method and molecular dynamics, we meticulously explore why an external potential field impacts transport by the subsection and statistical method. Besides, one piece of evidence of the Maxwell velocity distribution is confirmed under the assumption of local equilibrium. The simple model is based on the key concept that relates the flux to sectional statistics of position and momentum and could be referenced in similar transport problems.     

Convective heat conduction and diffusion in one-dimensional hydrodynamics

The impurity concentration in localized structures is described on the basis of analytic solutions of model equations for convective diffusion in the one-dimensional hydrodynamic approximation without pressure. The simplicity of the derivation of the analytic results depends on the ratio of the kinetic coefficients of the liquid (the Prandtl numbers). For the same kinetic coefficients, any time-dependent problem can be reduced to problems for the conventional heat conduction equation. For integer Prandtl numbers the problem of time-dependent convective diffusion in the flow field of a uniformly moving shock wave likewise reduces to problems for the heat conduction equation. Relations are established between problems whose Prandtl numbers differ by an integer. Various representations of the Green’s functions for the equations of convective diffusion are analyzed. For integer Prandtl numbers they can be expressed in terms of error functions. The asymptotic character of the solutions depends strongly on the satisfaction of global conservation laws. For global conservation of the impurity mass, coalescence of shock waves corresponds to merging of impurity solitons, i.e., clustering. Zh. éksp. Teor. Fiz. 116, 1616–1629 (November 1999)     

The breakdown of Navier—Stokes hydrodynamics in small periodic systems

The results of direct particle simulations of 2-dimensional, convective flow are compared with truncated solutions of the Navier—Stokes equation, and show that the Navier—Stokes predictions are quite accurate throughout the transient development of the flow, if the correct value of the viscosity is used. The viscosity determines the steady values of the flow velocities, and the Navier—Stokes predictions are accurate for systems with multiple k vector forcing. At higher values of the fields, there is a limiting value of the forcing for which the character of the response matches the character of the forcing. Beyond this point there is a breakdown in hydrodynamic behaviour where the particle nature of the fluid dominates. Both multiphase solid and fluid regions are observed, plus cavitation, depending upon the forcing and the system geometry.     

Breakdown of hydrodynamics in a simple one-dimensional fluid

We investigate the behavior of a one-dimensional diatomic fluid under a shock wave excitation. We find that the properties of the resulting shock wave are in striking contrast with those predicted by hydrodynamic and kinetic approaches; e.g., the hydrodynamic profiles relax algebraically toward their equilibrium values. Deviations from local thermodynamic equilibrium are persistent, decaying as a power law of the distance to the shock layer. Nonequipartition is observed infinitely far from the shock wave, and the velocity-distribution moments exhibit multiscaling. These results question the validity of simple hydrodynamic theories to understand collective behavior in 1D fluids.     

The influence of collective effects on quantum fluctuations of laser radiation

Quantum fluctuations in a laser with two different relaxation times are considered, i.e., transverse (polarization relaxation) and longitudinal (population relaxation) in the case in which the cavity transmission band half-width is much smaller than the transverse width and much larger than the longitudinal one. The lasing frequency detuning from the transition frequency of a two-level system is assumed to be arbitrary in this case, and it is necessary to take into account the contribution of two-particle correlators into the dispersion and laser linewidth. The results are considered as applied to a semiconductor laser.     

Damping of collective modes in DIC: Quantal versus statistical fluctuations

A model is developed to describe the transformation of relative kinetic energy into intrinsic excitation energy in DIC. Energy dissipation is viewed as an indirect process, in which collective vibrational modes are first excited coherently and then damped due to the coupling to the remaining non-collective degrees of freedom. Both collective and intrinsic degrees of freedom are included explicitly, and the coupling between them is treated in a random-matrix model. Under certain assumptions it is shown that, in the weak-coupling limit, the collective probability distribution in phase space obeys a Fokker-Planek equation. This transport equation is used to derive equations of motion for the expectation values of some “macroscopic” quantities characterizing the process. Some numerical results are presented and a qualitative comparison with the Copenhagen model is attached.     

Quantum localization in one-dimensional quasi-random systems and magnetic breakdown

The magnetic breakdown in metals is shown to cause the appearance of a new class of one-dimensional quasi-random “incommensurable” systems where the electrons are localized due to quantum interference effects. At this time both absolute localization and phase transition of “metal- dielectric” type can be realized.     

Non-ohmic properties and electric breakdown of quasi one-dimensional organic conductors

The dependence of the d.c. conductivity of single crystals of TTF-TCNQ on the electric field strength has been investigated. At 4.2 K drastic deviations from Ohm's law are observed. At an electric field strength of 300–600 V/cm, dependent on the room temperature conductivity, a reversible breakdown occurs connected with a rise of the conductivity by about three orders of magnitude. Similar effects have been found in single crystals of (TTF)₇J₅ and (TTF)J₂ in the temperature range around 100 K. Possible mechanisms responsible for this large conductivity changes are discussed.     

Kondo breakdown and hybridization fluctuations in the kondo-heisenberg lattice

We study the deconfined quantum critical point of the Kondo-Heisenberg lattice in three dimensions using a fermionic representation for the localized spins. The mean-field phase diagram exhibits a zero temperature quantum critical point separating a spin liquid phase where the hybridization vanishes and a Kondo phase where it does not. Two solutions can be stabilized in the Kondo phase: namely, a uniform hybridization when the band masses of the conduction electrons and the spinons have the same sign, and a modulated one when they have opposite sign. For the uniform case, we show that above a very small temperature scale, the critical fluctuations associated with the vanishing hybridization have dynamical exponent z=3, giving rise to a resistivity that has a TlogT behavior. We also find that the specific heat coefficient diverges logarithmically in temperature, as observed in a number of heavy fermion metals.