约束条件下的硬球流体

利用密度泛函理论和分子动力学方法 ,对处于两平行硬墙之间的硬球流体的密度分布进行了计算 .通过比较两种方法的结果 ,发现在墙之间距离较大时 ,Rosenfeld密度泛函理论的结果与分子动力学模拟的结果符合很好 ;当两堵墙间的距离很小时 ,这两个结果之间存在明显的不一致 .另外 ,还研究了约束条件下密度分布的结构     

Theory of the interface between a classical plasma and a hard wall

The interfacial density profile of a classical one-component plasma confined by a hard wall is studied in planar and spherical geometries. The approach adapts to interfacial problems a modified hypernetted-chain approximation developed by Lado and by Rosenfeld and Ashcroft for the bulk structure of simple liquids. The specific new aim is to embody self-consistently into the theory a “contact theorem”, fixing the plasma density at the wall through an equilibrium condition which involves the electrical potential drop across the interface and the bulk pressure. The theory is brought into fully quantitative contact with computer simulation data for a plasma confined in a spherical cavity of large but finite radius. It is also shown that the interfacial potential at the point of zero charge is accurately reproduced by suitably combining the contact theorem with relevant bulk properties in a simple, approximate representation of the interfacial charge density profile.     

Universal Scaling Law for Atomic Diffusion and Viscosity in Liquid Metals

The recently proposed scaling law relating the diffusion coefficient and the excess entropy of liquid [Samanta A et al. 2004 Phys. Reu. Lett. 92 145901; Dzugutov M 1996 Nature 381 137], and a quasi-universal relationship between the transport coefficients and excess entropy of dense fluids [Rosenfeld Y 1977 Phys. Rev. A 15 2545],are tested for diverse liquid metals using molecular dynamics simulations. Interatomic potentials derived from the glue potential and second-moment approximation of tight-binding scheme are used to study liquid metals.Our simulation results give sound support to the above-mentioned universal scaling laws. Following Dzugutov,we have also reached a new universal scaling relationship between the viscosity coefficient and excess entropy.The simulation results suggest that the reduced transport coefficients can be expressed approximately in terms of the corresponding packing density.     

Two-sided bounds on the free energy from local states in Monte Carlo simulations

We show that a precise assessment of free energy estimates in Monte Carlo simulations of lattice models is possible by using cluster variation approximations in conjunction with the local states approximations proposed by Meirovitch. The local states method (LSM) utilizes entropy expressions which recently have been shown to correspond to a converging sequence of upper bounds on the thermodynamic limit entropy density (i.e., entropy per lattice site), whereas the cluster variation method (CVM) supplies formulas that in some cases have been proven to be, and in other cases are believed to be, lower bounds. We have investigated CVM-LSM combinations numerically in Monte Carlo simulations of the two-dimensional Ising model and the two-dimensional five-states ferromagnetic Potts model. Even in the critical region the combination of upper and lower bounds enables an accurate and reliable estimation of the free energy from data of a single run. CVM entropy approximations are therefore useful in Monte Carlo simulation studies and in establishing the reliability of results from local states methods.     

Orientational correlation times for a dilute Fokker-Planck fluid

Two recent calculations of orientational correlation times for a dilute Fokker-Planck fluid, one by Evans and Keyes and one by Powles and Rickayzen, have led to differing results. The discrepancy between these results is examined in this paper and resolved in favour of the latter calculation. New expressions for the orientational decay function and its spectrum for this model are also obtained.     

Unifying description of the optical properties of InN from first principles

The optical properties of hexagonal InN have been studied using the all-electron approach based on density functional theory (DFT). The full-potential augmented plane wave method is employed with two different exchange-correlation potentials, the Perdew–Wang (PW) and the Engel–Vosko (EV) approximations. In addition, both non-relativistic and relativistic approximations are considered. We found that the PW and relativistic approximations give a metallic ground state; whereas using the EV and non-relativistic approximations a semiconductor phase is obtained, opening the gap up to 0.83 eV. Besides, the calculated interband transitions of the complex dielectric function up to 13 eV show favourable agreement with the recent spectroscopic ellipsometry results.     

Error statistics in a high-rate communication line with bit-density optimization

Direct effective numerical simulation is used to determine the tails of probability density functions of marks and spaces and the error statistics in the optical communication line based on a conventional single-mode fiber and a dispersion-compensation fiber with a reduced density of marks in the original bit sequence. Simple analytical approximations for the tails of the probability density function are derived to determine the number of errors in the line with a relatively high accuracy.     

Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

We present the first-ever experimental Compton profiles (CPs) of Sc₂O₃ and Y₂O₃ using 740 GBq ¹³⁷Cs Compton spectrometer. The experimental momentum densities have been compared with the theoretical CPs computed using linear combination of atomic orbitals (LCAO) within density functional theory (DFT). Further, the energy bands, density of states (DOS) and Mulliken's population (MP) data have been calculated using LCAO method with different exchange and correlation approximations. In addition, the energy bands, DOS, valence charge density (VCD), dielectric function, absorption coefficient and refractive index have also been computed using full potential linearized augmented plane wave (FP-LAPW) method with revised functional of Perdew–Becke–Ernzerhof for solids (PBEsol) and modified Becke Johnson (mBJ) approximations. Both the ab-initio calculations predict wide band gaps in Sc₂O₃ and Y₂O₃. The band gaps deduced from FP-LAPW (with mBJ) are found to be close to available experimental data. The VCD and MP data show more ionic character of Sc₂O₃ than Y₂O₃. The ceramic properties of both the sesquioxides are explained in terms of their electronic and optical properties.     

Experimental determination of superheated liquids boiling-up expectancy time probabilities distribution

Results of statistical measurement of n-pentane and n-hexane boiling-up expectancy time near the boundary of attainable superheating are presented. Experiments were carried out in glass capillaries with various volumes of superheated liquid. Several samples with the volume from 100 to 200 measurements of life time for preset metastable state have been obtained (p, T = const). Their histograms contain small empty initial section, maximum and long “tail” in the area of large times. Non-monotonous dependence of probability distribution density on time proves non-stationary character of the random process resulting in the production of supercritical embryo. Two simple approximations of non-stationary nucleation flow well describing experimental data have been considered. For exponential distribution, the probabilities of experimentally found peculiarities of boiling-up expectancy time distribution density have been evaluated; they prove incompatibility of this distribution with the experimental one.     

Low-energy electron scattering from copper

Differential cross sections for the elastic scattering of electrons from the ground states of copper for the configuration 3d¹⁰ 4s and the excitation state ²D with the configuration 3d⁹ 4s² have been calculated. Local density approximations to the exchange and correlation potentials have been used in these calculations, and it is confirmed that Hara exchange coupled with a Hedin-Lundqvist electron-gas-type correlation potential joined to an adiabatic polarization potential gives good predictions for differential cross sections. A comparison of the calculated results with other experimental and theoretical data are presented and discussed.     

Thermodiffusion motion of electrically charged nanoparticles

The present work deals with experimental studies to examine the theoretical model of thermodiffusion of electrically charged nanoparticles. Three different ionic magnetic colloid samples have been synthesized and profoundly analyzed. The theoretical model is a classical one, based on the calculation of the temperature and the electric potential distribution around nanoparticles. The discrepancy between experimental data and theory turns out not to exceed 20%. We focus on applying different approximations between calculated electrical double layer in the theoretical model and experimental determination of the surface charge density of colloidal particles. We assume this is the main reason for obtained discrepancy.     

Local size segregation in polydisperse hard sphere fluids

The structure of polydisperse hard sphere fluids, in the presence of a wall, is studied by the Rosenfeld density functional theory. Within this approach, the local excess free energy depends on only four combinations of the full set of density fields. The case of continuous polydispersity thereby becomes tractable. We predict, generically, an oscillatory size segregation close to the wall, and connect this, by a perturbation theory for narrow distributions, with the reversible work for changing the size of one particle in a monodisperse reference fluid.     

Density functional approximation for van der Waals fluids： based on hard sphere density functional approximation

A universal theoretical approach is proposed which enables all hard sphere density functional approximations (DFAs) applicable to van der Waals fluids. The resultant DFA obtained by combining the universal theoretical approach with any hard sphere DFAs only needs as input a second-order direct correlation function (DCF) of a coexistence bulk fluid, and is applicable in both supercritical and subcritical temperature regions. The associated effective hard sphere density can be specified by a hard wall sum rule. It is indicated that the value of the effective hard sphere density so determined can be universal, i.e. can be applied to any external potentials different from the single hard wall. As an illustrating example, the universal theoretical approach is combined with a hard sphere bridge DFA to predict the density profile of a hard core attractive Yukawa model fluid influenced by diverse external fields; agreement between the present formalism's predictions and the corresponding simulation data is good or at least comparable to several previous DFT approaches. The primary advantage of the present theoretical approach combined with other hard sphere DFAs is discussed.     

Calculation of light pulses with chirp in passively mode-locked lasers taking into account the phase memory of absorber and amplifier

Starting from the complete set of Maxwell's equations and density matrix equations for the atomic systems, the change of amplitude and phase of light pulses in passing through absorbing and amplifying samples has been calculated by using certain approximations. It is shown that the phase modulation originates from saturation and phase memory in off-resonance interaction. The use of the simple rate-equation approximations.is only justified if saturation dominates. The full cavity round-trip equation has been established and solved for steady-state pulses under different conditions. For the case of pulses being outside resonance with the media we take into account a linear optical element for intracavity chirp compensation in order to describe the regime, where in experiment the shortest pulses have been found.     

Self-consistent hard-thermal-loop thermodynamics for the quark-gluon plasma

Self-consistent approximations allowing the calculation of the entropy and the baryon density of a quark-gluon plasma are presented. These approximations incorporate the essential physics of the hard thermal loops, involve only ultraviolet-finite quantities, and are free from overcounting ambiguities. While being nonperturbative in the strong coupling constant g, agreement with ordinary perturbation theory is achieved up to and including order g³. It is shown how the pressure can be reconstructed from the entropy and the baryon density taking into account the scale anomaly. The results obtained are in good agreement with available lattice data down to temperatures of about twice the critical temperature.     

Towards a microscopic theory of wetting by ionic solutions. I. Surface properties of the semi-primitive model

As a first step towards a density functional theory (DFT) of wetting by ionic solutions we examine the density profiles of ions and solvent molecules confined near a charged wall, or between two walls, and the corresponding interfacial properties, including adsorption, surface tension, solvation force and electrostatic properties, within the semi-primitive model (SPM) of solutions made up of hard sphere solvent particles and charged hard spheres. Both monovalent and divalent cations with species-dependent diameters are considered. The density functional includes the best available Rosenfeld hard-sphere functional, as well as mean-field and Coulomb correlation contributions. The simpler mean-field functional is found to be adequate, at least for monovalent ions. The size differences lead to an interesting ‘fine structure’ of the density and charge density profiles. Cohesive interactions between all species are shown to lead to significant changes in the density profiles.     

Transient elastodynamic model for beam defect interaction: application to non-destructive testing

Modeling tools have been developed at the French Atomic Energy Commission (CEA) for the simulation of ultrasonic non-destructive testing inspections. In this paper the model for the prediction of echoes arising from defects within a piece (Mephisto) is presented and some examples are given and compared with experimental results. The model for computing wave defect interaction is based on Kirchhoff's approximation, and uses the principle of reciprocity and a mode-by-mode (between the transducer and the defect) calculation of the echoes. It accounts for possible mode conversions. These approximations and other approximations for the radiated field incident on the defect allow us to obtain a formulation of the echo received at the transducer, which is able to be computed rapidly.     

Modeling of a Wide Class of Static Stars Within the Framework of a Unified Approach

A class of static spherically symmetrical models of relativistic stars with a preset energy density distribution is examined. An analytical expression for an approximate solution of the Einstein equations is derived by the method of successive approximations in terms of a small parameter determining the star compactness. Equilibrium star configurations are constructed for a family of models and their stability and basic physical characteristics are investigated. The results of modeling of three different astrophysical objects (a neutron star, a white dwarf (Sirius B), and a star of the main sequence (Sun)) have been compared with the available observational data. This allows us to conclude that the suggested model approach is applicable to a wide class of stars.     

Non perturbative approach for a polar and polarizable linear molecule in an inhomogeneous electric field: Application to molecular beam deviation experiments

A non perturbative approach is used to solve the problem of a rigid linear molecule with both a permanent dipole moment and a static dipole polarizability, in a static electric field. Eigenenergies are obtained and compared to perturbative low field and high field approximations. Analytical expressions for the orientation parameters and for the gradient of the energy are given. This non perturbative approach is applied to the simulation of beam deviation experiments in strong electric field. Results of simulations are given for inhomogeneous alkali dimers. For LiNa, the simulations are compared to experimental data. For LiK, deviation profiles have been simulated in order to prepare future experiments on this molecule. Received 21 July 1999 and Received in final form 22 September 1999     

Atomic chemisorption on simple metals: Chemical trends and core-hole relaxation effects

We have obtained essentially exact numerical solutions for a simple model of atomic chemisorption on simple metals. The approximations constituting the model are the semi-infinite jellium simulation of the metal substrate and the self-consistent local density theory of exchange and correlation. The solutions provide a detailed picture of the electronic charge making up the chemisorption bond. The variation of this picture with the valence of the adatom exhibits in a direct and microscopic way the roles of electronegativity, charge transfer, and covalency. Predicted bond energies, bond lengths, and dipole moments are consistent with measurements and independent theoretical considerations.