Dielectric properties of a mixture of dipolar hard spheres

A theory for the dielectric constant, ε, of a fluid mixture of dipolar hard spheres is formulated by generalizing the methods developed by Ramshaw and Wertheim for the pure fluid case. The resulting expression for ε depends on the pair distribution functions, g _αβ(r ₁, θ₁, r ₂, θ₂) for a dipolar mixture. Due to the unavailability of exact representations for these dipolar pair distribution functions, the results of the mean spherical approximation are employed in the formalism developed. Numerical results are given for ε as calculated from the pair distribution functions for a spherical volume of macroscopic dimensions. The compositional dependence of the ε obtained in this way for a specific mixture is compared with the corresponding properties of the well established theories of Clausius-Mossotti-Debye and Onsager. In addition, the relative importance of the dipole moment and size of the hard sphere parameters in determining ε for a dipolar mixture (the correlative behaviour of which is described by the mean spherical approximation) is evaluated. It is found that the differences in hard core diameters can be largely ignored, in that ε for an ‘effective’ single component fluid can be given to within 2–5 per cent relative error (at worst) of the mean spherical approximation's result. Such an ‘effective pure fluid’ is described as having the same polarization content as the actual mixture being considered. Thereby, the properties of the effective fluid are determined by the quantity y = 4πβ(m ₁ ² ρ₁ + m ₂ ² ρ₂)/9 where m_i and ρ _i are the dipole moment and number density of component i in the binary mixture, with β = (kT)^-1.     

An optimised molecular model for ammonia

Based on molecular dynamics (MD) computer simulations we investigate the dynamic behaviour of a model complex fluid suspension consisting of large (A) particles (the ‘solute’) immersed in a bath of smaller ‘solvent’ (B) particles. The goal is to identify the effect of systematic simplifications (coarse-graining) of the solvent on typical microscopic time correlation functions characterizing the single-particle and collective dynamics of the solute. As a reference system we employ a binary Lennard–Jones mixture of spherical particles with significant differences in particle sizes (σ_A>σ_B) and masses (m _A>m _B). We then replace the original B particles step by step by a reduced number of larger and heavier particles such that the mass and volume fraction of B particles is kept constant. At each step of coarse-graining, the intermolecular interactions between A particles are chosen such that the static A–A structure of the reference system is preserved. Our MD results indicate that coarse-graining has a profound influence on both the single-particle dynamics as reflected by the self-diffusion constant and the collective dynamics represented by the distinct part of the van Hove time correlation function. The latter holds only at intermediate packing fractions, whereas the collective dynamics turns out to be essentially insensitive to coarse-graining at high packing fractions.     

Structural and electrical properties of granular metal films

Granular metal films (50–200,000 Å thick) were prepared by co-sputtering metals (Ni, Pt, Au) and insulators (SiO₂, Al₂O₃), where the volume fraction of metal, x, was varied from x = 1 to x = 0.05. The materials were characterized by electron micrography, electron and X-ray diffraction, and measurements of composition, density and electrical resistivity at electric fields ε up to 10⁶ V/cm and temperatures T in the range of 1.3 to 291 K. In the metallic regime (isolated insulator particles in a metal continuum) and in the transition regime (metal and insulator particles in a metal continuum) and in the transition regime (metal and insulator labyrinth structure) the conduction is due to percolation with a percolation threshold at x?0.5. Tunnelling measurements on superconductor-insulator-granular metal junctions reveals that the transition from the metallic regime to the dielectric regime (10–50 Å size isolated metal particles in an insulator continuum) is associated with the breaking up of a metal continuum into isolated metal particles. In the dielectric regime the temperature dependence of the low-field resistivity is given by ρL = ρo exp [2√(C/kT)], and the field dependence of the high-field, low-temperature resistivity is given by ρH = ρ∞ exp (εo/ε), where ρo, ρ∞, C, and εo are material constants. A simple theory based on the assumption that the ratio s/d (d-metal particle size and s-separation between particles) is a function only of composition yields expressions for ρ(ε, T) in excellent agreement with experiment. Furthermore, the theory predicts the experimental finding that the resistivity can be expressed in terms of a universal function of the reduced variables kT/C and ε/εo. The inter-relationship between all the important physical properties of granular metals and their structure is also discussed.     

Finite-size particles in turbulent channel flow: quadrant analysis and acceleration statistics

The interaction between finite-size particles and turbulent channel flow in the absence of gravity is studied by direct numerical simulations (DNS). The study is motivated by DNS observations of a turbulent channel flow with high-density, pointwise particles, that cluster in regions of high streamwise root-mean-square (RMS) acceleration close to the wall, contrary to what is observed in homogeneous isotropic turbulence. The aim of the present study is to explore if this is still the case when size effects are taken into account in the DNS. Based on the analysis of the velocity and acceleration statistics, the present DNS shows that, close to the wall, particles with ρ_p/ρ_f ranging from 2 to 4 are surrounded by regions with low streamwise RMS velocity but high streamwise RMS acceleration. According to the normalised particle acceleration probability density functions (PDFs), size effects become important in the near-wall region. As particle inertia increases, the normalised PDFs of particle acceleration tend to a Gaussian distribution. The tails of the normalised PDFs of the fluid conditioned by the presence of particles are higher than that of the unconditioned fluid close to the wall.     

Two-Dimensional Hydrogen-like Atom: Photon Emission and Relativistic Energy Corrections

Using the well-known solution Ψ _S of the Schrödinger equation for an electron in the field of a nucleus (Ze) in polar coordinates, via which the spin-state-dependent Dirac spinor Ψ_± obtained here is expressed, and by extending the QED methods to subspace {0; 1, 2}, we have calculated the probability of single-photon emission by a two-dimensional hydrogen-like atom with allowance made for the polarization and spin states. Relativistic energy corrections ～(Zα)⁴ to the energy value have also been found. We show that the so-called contact interaction typical of a three-dimensional hydrogen-like atom also takes place in the twodimensional case, while the ordinary three-dimensional spin–orbit interaction is absent altogether.     

Simulation studies of gas-liquid transitions in two dimensions via a subsystem-block-density distribution analysis

The finite-size scaling analysis of the density distribution function of subsystems of a system studied at constant total density is studied by a comparative investigation of two models: (i) the nearest-neighbor lattice gas model on the square lattice, choosing a total lattice size of 64×64 sites. (ii) The two-dimensional off-lattice Lennard-Jones system (truncated at a distance of 2.5 σ, σ being the range parameter of the interaction) withN=4096 particles, applying the NVT ensemble. In both models, the density distribution functionP _L (ρ) is obtained forL×L subsystems for a wide range of temperaturesT, subblock linear dimensionsL and average densities <ρ>. Particular attention is paid to the question whether accurate estimates of critical temperatureT _c and critical density ρ _c can be obtained. In the lattice gas model these critical parameters are known exactly and the limitations of the approach can thus be definitively asserted. The final estimates for the Lennard Jones problem areT _c =0.47±0.01 (in units of the Lennard Jones energy ε) and ρ _c (in units of σ²), a comparison with previous estimates is made.     

Overcomplete Free Energy Functional for D = 1 Particle Systems with Next Neighbor Interactions

We deduce an overcomplete free energy functional for D=1 particle systems with next neighbor interactions, where the set of redundant variables are the local block densities _i of i interacting particles. The idea is to analyze the decomposition of a given pure system into blocks of i interacting particles by means of a mapping onto a hard rod mixture. This mapping uses the local activity of component i of the mixture to control the local association of i particles of the pure system. Thus it identifies the local particle density of component i of the mixture with the local block density _i of the given system. Consequently, our overcomplete free energy functional takes on the hard rod mixture form with the set of block densities _i representing the sequence of partition functions of the local aggregates of particle numbers i. The system of equations for the local particle density of the original system is closed via a subsidiary condition for the block densities in terms of . Analoguous to the uniform isothermal-isobaric technique, all our results are expressible in terms of effective pressures. We illustrate the theory with two standard examples, the adhesive interaction and the square-well potential. For the uniform case, our proof of such an overcomplete format is based on the exponential boundedness of the number of partitions of a positive integer (Hardy-Ramanujan formula) and on Varadhan's theorem on the asymptotics of a class of integrals.     

GaAs及其它半导体欧姆接触模型

n型GaAs欧姆接触的比接触电阻ρ_c与有源层浓度N_D有反比关系,这已为很多实验事实所证明。文献中对这一现象有各种解释。本文对文献中的各种解释模型进行了分析,指出不足之处。提出ρ_c应由两部分ρ_(c1)和ρ_(c2)组成。ρ_(c1)是合金与其下在合金化后形成的高掺杂层间的比接触电阻。此外,在这高掺杂层与原来有源层间有 关键词：     

Electron impact ionization of Ar n , (H2O) n , Ar n (H2O) m clusters

Signals from ions forming in a supersonic molecular beam consisting of an argon-water vapor mixture are measured as functions of the exciting electron energy in the range to 120 eV. The thresholds of electron impact excitation of (H₂O) _{n − 1}H⁺ and Ar _n (H₂O _m ⁺ clusters are determined for the first time. It is found that the proton-hydroxyl group binding energy decreases considerably both in the case of water molecule clustering and when mixed Ar _n (H₂O) _m clusters arise.     

A model for multiparticle production in high energy hadronic collisions

A model for multiparticle production process in high-energy hadronic collisions is proposed. In the centre of mass (CM) system of colliding particles the target and the projectile are assumed to pass through each other sharing energies allowed by kinematical constraints. Thus in app collision the energy associated with each is √S/2 (S being the square of the CM energy) which is taken to be the real variable that governs the number of particles produced. In the case of hadronnucleus collisions the projectile and the target ofv nucleons lying in a (Lorentz contracted) tube pass through each other sharing energies ⋍ √S _A2, whereS _A ⋍vS. Before the final state particles emerge from these systems, the constituents of the target, i.e.,v nucleons share equally (= √S _A2v) the total energy associated with the target and become the centres from which final state particles stem out. Several results have been discussed.     

Exact Solution of a Charge-Asymmetric Two-Dimensional Coulomb Gas

The model under consideration is an asymmetric two-dimensional Coulomb gas of positively (q ₁=+1) and negatively (q ₂=–1/2) charged pointlike particles, interacting via a logarithmic potential. This continuous system is stable against collapse of positive-negative pairs of charges for the dimensionless coupling constant (inverse temperature) <4. The mapping of the Coulomb gas is made onto the complex Bullough–Dodd model, and recent results about that integrable 2D field theory are used. The mapping provides the full thermodynamics (the free energy, the internal energy, the specific heat) and the large-distance asymptotics of the particle correlation functions, in the whole stability regime of the plasma. The results are checked by a small- expansion and close to the collapse =4 point. The comparison is made with the exactly solvable symmetric version of the model (q ₁=+1,q ₂=–1), and some fundamental changes in statistics caused by the charge asymmetry are pointed out.     

Accurate First-Principle Equation of State for the One-Component Plasma

Accurate “first-principle” expressions for the excess free energy F_ex and internal energy of U_ex of the classical one-component plasma (OCP) are obtained. We use the Hubbard-Schofield transformation that maps the OCP Hamiltonian onto the Ising-like Hamiltonian, with coefficients expressed in terms of equilibrium correlation functions of a reference system. We use the ideal gas as a reference system for which all the correlation functions are known. Explicit calculations are performed with the high-order terms in the Ising-like Hamiltonian omitted. For small values of the plasma parameter Γ the Debye-Huckel result for F_ex and U_ex is recovered. For Γ ? 1, these depend linearly on Γ in accordance with the Monte Carlo findings for the OCP. The MC data for the internal energy are reproduced fairly well by the expression for U_ex obtained.     

A comparative multi-property analysis of existing models for the He–N2 potential energy surface

The ability of an improved version of a recent three-dimensional ab initio potential energy surface for the He–N₂ interaction [Phys. Rev. A 66, 042703 (2002)], determined from high-level coupled-cluster calculations (including full singles and doubles, perturbative triples, and Brueckner orbitals), to predict scattering cross-sections and various bulk gas mixture properties is tested. The full three-dimensional potential energy surface has been employed for the calculation of vibrational relaxation rates, and a two-dimensional version (at a fixed N₂ bond length of 2.0743 a ₀) has been used for the calculation of molecular beam scattering cross-sections using quantum close-coupling methods and for the calculation of bulk gas phenomena using classical trajectory methods. The results obtained from the two-dimensional version of the present potential energy surface are compared with those obtained from three other recent accurate two-dimensional representations of the He–N₂ interaction.     

Precipitation kinetics of W2B5 in (Ti0.4W0.5Cr0.1)B2 solid solutions

The isothermal precipitation kinetics of W₂B₅ secondary phase from supersaturated polycrystalline (Ti_0.4W_0.5Cr_0.1)B₂ solid solutions were investigated with X-ray diffractometry and scanning electron microscopy in the temperature range between 1500 and 1700°C. The precipitate formation is described by a modified Johnson–Mehl–Avrami–Kolmogorov (JMAK) model, where W₂B₅ particles nucleate preferentially at grain boundaries and subsequently grow into the volume by a two-dimensional process controlled by volume diffusion of the transition metals. Numerical calculations are used to describe quantitatively the time dependence of the precipitated fraction and to determine a differential JMAK exponent n _diff which gives information on the nucleation and growth modes. n _diff decreases during the precipitation process from 2 to about 0.8 for all temperatures investigated. The first limit corresponds to the classical JMAK model (two-dimensional diffusional growth and constant nucleation rate) and the decrease in n _diff is the consequence of an impingement of the nucleating and growing particles in the late stages of the process. Nucleation and growth rates are determined as functions of reciprocal temperature, where the first quantity shows a non-monotonic behaviour with a maximum at about 1650°C and the second quantity exhibits an Arrhenius behaviour with an activation enthalpy of 3.6?eV. From this it can be concluded that the overall precipitate formation is dominated by the kinetics of atomic motion at low temperatures and by the thermodynamics of nucleation at high temperatures.     

Boundary conformal field theory approach to the critical two-dimensional Ising model with a defect line

We study the critical two-dimensional Ising model with a defect line (altered bond strength along a line) in the continuum limit. By folding the system at the defect line, the problem is mapped to a special case of the critical Ashkin-Teller model, the continuum limit of which is the Z₂ orbifold of the free boson, with a boundary. Possible boundary states on the Z₂ orbifold theory are explored, and a special case is applied to the Ising defect problem. We find the complete spectrum of boundary operators, exact two-point correlation functions and the universal term in the free energy of the defect line for arbitrary strength of the defect. We also find a new universality class of defect lines. It is conjectured that we have found all the possible universality classes of defect lines in the Ising model. Relative stabilities among the defect universality classes are discussed.     

Stability of the H2–(He,Ne, Ar) fluid mixtures

A theory of mixtures based on a statistical mechanical perturbation scheme is used to compute the excess free energy of mixing, the excess entropy of mixing and the concentration fluctuations in the long wavelength limit as functions of composition (c) over a wide range of temperature (T = 150 to 350 K) and pressure (p = 10 MPa to 10 GPa). This has been utilized to investigate the effects of c, T and p on the solubility of H₂ (the first element of the periodic table) to He, Ne and Ar (the first three elements of the last group) and the thermodynamic stability of the mixture. The long-range correlations among the constituent species are included through the double Yukawa potential which acts as a perturbation to the hard sphere reference mixture. The non-additivity of the potentials of the constituent species is linked to the second virial coefficients which can be determined from the experimental data. Necessary corrections to the equation of state for dimerisation of H₂ molecule and quantum effects are included. At a given T = 150 K and p = 100 MPa, H₂–Ar mixture exhibits greater thermodynamic stability than H₂–Ne and H₂–Ar.     

Multiple mapping conditioning of turbulent jet diffusion flames

The multiple mapping conditioning (MMC) approach is applied to two non-piloted CH₄/H₂/N₂ turbulent jet diffusion flames with Reynolds numbers of Re = 15,200 and 22,800. The work presented here examines primarily the suitability of MMC to simulate CH₄/H₂ flames with varying Re numbers. The equations are solved in a prescribed Gaussian reference space with only one stochastic reference variable emulating the fluctuations of mixture fraction. The mixture fraction is considered as the only major species on which the remaining minor species are conditioned. Fluctuations around the conditional means are ignored. It is shown that the statistics of the mapped reference field are an accurate model for the statistics of the physical field for both flames. A transformation of the Gaussian reference space introduced in previous work on MMC is used to express the MMC model in the same form as CMC. The most important advantage of this transformation is that the conditionally averaged scalar dissipation term is in a closed form. The corresponding temperature and reactive species predictions are generally in good agreement with experimental data. The application to real laboratory flames and the assessment of the new conditional scalar dissipation model for the closure of the singly conditioned CMC equation is the major novelty of this paper. The results are therefore primarily examined with respect to changes of the conditionally averaged quantities in mixture fraction space.     

Single hole dynamics in the one-dimensional - model

We present a new finite-temperature quantum Monte Carlo algorithm to compute imaginary-time Green functions for a single hole in the t-J model on non-frustrated lattices. Spectral functions are obtained with the Maximum Entropy method. Simulations of the one-dimensional case show that a simple charge-spin separation Ansatz is able to describe the overall features of the spectral function such as the bandwidth and the compact support of the spectral function, over the whole energy range for values of J / t from 1/3 to 4. This is contrasted with the two-dimensional case. The quasiparticle weight Z_k is computed on lattices up to L =128 sites in one dimension, and scales as . Received 15 February 2000     

Weak localization effects in a quasi-one-dimensional electron system over liquid helium

Magnetoresistance ρ_xx measurements are performed for a quasi-one-dimensional electron system over liquid helium in the gas-scattering region (the temperature range 1.3–2.0 K). The measurements show that, as the magnetic field increases, the magnetoresistance ρ_xx first decreases and then passes through a minimum and increases according to the law ρ_xx～B ². It is suggested that the negative magnetoresistance observed in the experiment is caused by the weak localization effects. The results of the experiment are in qualitative agreement with the theoretical model describing the weak localization effects in a one-dimensional nondegenerate electron system.