Site factors in N.M.R. solvent effects

An algorithm was developed enabling implementation of a Nosé—Hoover thermostat within the framework of grand canonical molecular dynamics [Lynch, C. G. and Pettitt, B. M., 1997, J. chem. Phys., 107, 8594]. The proposed algorithm could readily be extended to mixtures of molecular species with different chemical potentials as shown in the paper. This algorithm was first applied to simulate a μVT ensemble of TIP4P water molecules at 298 K by means of a system comprising a number of full particles and a single scaled (fractional) particle, with the scaling factor considered as a dynamic variable in its own right and chemical potential a pre-set parameter. Our finding showed that the scheme with a single fractional particle tended to freeze in metastable states as well as failed to reproduce either the real-life (?24.05 kJmol^?1) or the model-specific chemical potential of water (?23.0kJ mol^?1). In order to overcome the inadequacy of a single fractional particle as a chemical potential ‘probe’ the treatment of Pettitt and co-workers was extended to introduce multiple fractional particles. The extended scheme (with 4 fractional particles) was able to reproduce the actual density of water for the driving chemical potential of -24.0k mo^?1. The actual behaviour of the density as a function of the chemical potential also agreed quite well with both the results of thermo-dynamic integration and the findings of Pettitt and co-workers.     

Bound States in Coulomb Systems ‐ Old Problems and New Solutions

We analyze the quantum statistical treatment of bound states in Hydrogen considered as a system of electrons and protons. Within this physical picture we calculate analytically isotherms of pressure for Hydrogen in a broad density region and compare to some results from the chemical picture. Our study is restricted to the range of intermediate temperatures 10⁴K < T < 10⁵K and not too high densities n < 10²⁴ protons per cm³, the formation of molecules is neglected. First we resume in detail the two transitions along isotherms: (i) formation of bound states occurring by increasing the density from low to moderate values, (ii) the destruction of bound states in the high density region, modelled here by Pauli‐Fock effects. Avoiding chemical models we will show, why bound states according to a discrete part of the spectra occur only in a valley in the T‐p plane. First we study virial expansions in the canonical ensemble and then in the grand canonical ensemble. We show that in fugacity representations the population of bound states saturates at higher density and that a combination of both representations provides quickly converging equations of state. In the case of degenerate systems we calculated first the density‐dependent energy levels, and find the pressure in Hartree‐Fock‐Wigner approximation showing the prominent role of Pauli blocking and Fock effects in the selfenergy (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Nonintersecting Brownian Motions on the Half-Line and Discrete Gaussian Orthogonal Polynomials

We study the distribution of the maximal height of the outermost path in the model of N nonintersecting Brownian motions on the half-line as N→∞, showing that it converges in the proper scaling to the Tracy-Widom distribution for the largest eigenvalue of the Gaussian orthogonal ensemble. This is as expected from the viewpoint that the maximal height of the outermost path converges to the maximum of the Airy₂ process minus a parabola. Our proof is based on Riemann-Hilbert analysis of a system of discrete orthogonal polynomials with a Gaussian weight in the double scaling limit as this system approaches saturation. We consequently compute the asymptotics of the free energy and the reproducing kernel of the corresponding discrete orthogonal polynomial ensemble in the critical scaling in which the density of particles approaches saturation. Both of these results can be viewed as dual to the case in which the mean density of eigenvalues in a random matrix model is vanishing at one point.     

Level density and shape changes in excited sd shell nuclei

In the present calculation we have used the Monte Carlo method of generating collective spin and total energy of the nucleus for various configurations of the system with N ₀ single particle states available for n number of particles. The different configurations (arrangements of occupied single particle states) leading to a particular energy E and spin J are then collected to get the density of states for the given energy E and spin J. We find that if we use the cranked Nilsson model single particle states for the rotational frequency Ω = 0.0ħω, 0.05ħω and 0.1ħω there is a shift in the maximum density of states W _max with a tendency for the system to become more oblate or prolate depending on the shift in the maximum density of states as the angular momentum decreases or increases. The change in nuclear level density with collectivity, i.e. with the use of cranked Nilsson model single particle levels has been noticed.      

On the Spatial Density Matrix for the Centre of Mass of a One-Dimensional Perfect Gas

We examine the reduced density matrix of the centre of mass on position basis considering a one-dimensional system of Nnoninteracting distinguishable particles in a infinitely deep square potential well. We find a class of pure states of the system for which the off-diagonal elements of the matrix above go to zero as Nincreases. This property holds also for the state vectors which are factorized in the single particle wave functions. In this last case, if the average energy of each particle is less than a common bound, the diagonal elements are distributed according to the normal law with a mean square deviation which becomes smaller and smaller as Nincreases towards infinity. Therefore when the state vectors are of the type considered we cannot experience spatial superpositions of the centre of mass and we may conclude that position is a preferred basis for the collective variable.     

部分电离稠密氦等离子体物态方程的自洽变分计算

稠密氦在高温高压下将会发生电离, 电离能会因为原子、离子以及电子之间的相互作用而降低. 考虑He，He⁺，He²⁺，e之间的相互作用, 通过粒子化学势平衡得到非理想的电离平衡方程，用自洽流体变分过程对方程求解, 进而对自由能求导获得体系的热力学状态参量. 模型计算结果与已有的实验和理论计算相一致. 用此模型预测密度10^-3—10^0.3 g/cm³和温度4—7 eV范围的物态方程, 获得了压力在500　GPa以内的理论数据. 计算表明粒子间的非理想相互作用引起的电离能降低是出现压致电离现象的主要原因，在高温高密度物态方程的计算中必须考虑粒子间非理想相互作用对电离能修正的影响. 关键词： 氦 物态方程 部分电离等离子体 自洽变分     

Localization of a pair of bound particles in a random potential

We study the localization length l_c of a pair of two attractively bound particles moving in a one-dimensional random potential. We show in which way it depends on the interaction potential between the constituents of this composite particle. For a pair with many bound states N the localization length is proportional to N, independently of the form of the two particle interaction. For the case of two bound states, we present an exact solution for the corresponding Fokker–Planck equation and demonstrate that l_c depends sensitively on the shape of the interaction potential and the symmetry of the bound state wave functions.     

A parabolic quantum dot with N electrons and an impurity

Ground-state properties of a two-dimensional quantum dot composed of N electrons and an impurity are investigated by the Thomas–Fermi (TF) method at T=0. The changes induced by the impurity in electron density, chemical potential and total energy are calculated. Calculations are also performed for different number of particles and strength of confinement. The results indicate that Thomas–Fermi approximation is applicable even when the system contains only a few particles.     

Continuous Particles in the Canonical Ensemble as an Abstract Polymer Gas

We revisit the expansion recently proposed by Pulvirenti and Tsagkarogiannis for a system of N continuous particles in the Canonical Ensemble. Under the sole assumption that the particles interact via a tempered and stable pair potential and are subjected to the usual free boundary conditions, we show the analyticity of the Helmholtz free energy at low densities and, using the Penrose tree graph identity, we establish a lower bound for the convergence radius which happens to be identical to the lower bound of the convergence radius of the virial series in the Grand Canonical ensemble established by Lebowitz and Penrose in 1964. We also show that the free energy can be written as a series in powers of the density whose k-th order coefficient coincides, modulo terms o(N)/N, with the k-th order virial coefficient divided by k+1, according to its expression in terms of the m-th order (with m≤k+1) simply connected cluster integrals first given by Mayer in 1942. We finally give an upper bound for the k-th order virial coefficient which slightly improves, at high temperatures, the bound obtained by Lebowitz and Penrose.     

Ideal bose gas in an oscillator potential (exact solution)

Exact expressions for the statistical sum of the grand canonical ensemble and the one-particle density matrix are derived based on the definition of the density matrix for a system of N identical noninteracting Bose particles in an oscillator potential as a sum with respect to the symmetric exchange of the density matrix coordinates of distinguishable particles. A quasi-classical scenario is analyzed in detail.     

Cluster formation, pressure and density measurements in a granular medium fluidized by vibrations

We report experimental results on the behavior of an ensemble of inelastically colliding particles, excited by a vibrated piston in a vertical cylinder. When the particle number is increased, we observe a transition from a regime where the particles have erratic motions (“granular gas”) to a collective behavior where all the particles bounce like a nearly solid body. In the gas-like regime, we measure the density of particles as a function of the altitude and the pressure as a function of the number N of particles. The atmosphere is found to be exponential far enough from the piston, and the “granular temperature”, T, dependence on the piston velocity, V, is of the form , where is a decreasing function of N. This may explain previous conflicting numerical results. Received 1 February 1999     

ΛΛ 6 hypernucleus in α + 2Λ cluster model

The binding energy of the double hypernucleus _ΛΛ ⁶ is calculated in α + 2Λ cluster model using the method of translation invariant basis TIMO. As regards the required interaction potentials we use a density dependent effective ΛN force and a gaussian form for ΛΛ potential. With these interactions a very reasonable value ofB _ΛΛ is obtained if the oscillator states up to the excitation quantum numberN=12 are taken into account in the expansion of wavefunction of the hypernucleus. This value ofN is much smaller than that obtained in an earlier study. This lowering inN value is attributed to a much better choice of ΛN potential used in the present study.     

Crossover from Quantum to Boltzmann Statistics for Free Particles in a Single Harmonic Trap

With invoking analytical formulae in number theory and numerical calculations, we calculate the number of microstates in microcanonical ensemble for free particles in a single harmonic trap which in whole space defines a thermodynamic system but not a spatially homogeneous one. Once the number of excitation quanta m is larger than the square of the particle number N ² as m⪰O(N ²) when N≫1, the number of microcanonical microstates for an ideal, harmonically trapped Bose or Fermi gas gradually converge to the Boltzmann microcanonical microstates for the classical particles with a proper consideration of the indistinguishability.     

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.     

Diffusion of tagged interacting spherically symmetric polymers

We consider the diffusion of two species of spherically symmetric macromolecules in solution under the influence of short range central pair potential interactions as well as two body hydrodynamic interactions. Starting from the N-particle Smoluchowski equation and using Felderhof's approach we derive, to linear order in densities, a pair of coupled diffusion equations for the single particle number densities. There are two independent diffusional modes each with an effective diffusion constant dependent in general upon both the interparticle potentials as well as the hydrodynamic model used for each type of macromolecule. However, in the limit that one species is present at very low density compared with the other species, one of the effective diffusion constants is dominated by hydrodynamic interactions. By tagging these tracer particles to observe their diffusion by light scattering, one can test both the mixed stick-slip boundary condition model and the permeable sphere model of the macromolecules.     

On the Nature of Bose-Einstein Condensation in Disordered Systems

We study the perfect Bose gas in random external potentials and show that there is generalized Bose-Einstein condensation in the random eigenstates if and only if the same occurs in the one-particle kinetic-energy eigenstates, which corresponds to the generalized condensation of the free Bose gas. Moreover, we prove that the amounts of both condensate densities are equal. Our method is based on the derivation of an explicit formula for the occupation measure in the one-body kinetic-energy eigenstates which describes the repartition of particles among these non-random states. This technique can be adapted to re-examine the properties of the perfect Bose gas in the presence of weak (scaled) non-random potentials, for which we establish similar results. In addition some of our results can be applied to models with diagonal interactions, that is, models which conserve the occupation density in each single particle eigenstate.     

Generation of the ballistic particle transport in a periodic Hamiltonian system subjected to small time-dependent perturbation

The problem of the motion of an ensemble of classical particles in a periodic potential field has been considered. A method is proposed for generating directed ballistic transport by means of a perturbation oscillating in time and space. This method makes it possible to significantly reduce the perturbation intensity required to generate a particle flux. In particular, it has been shown that, even if the ensemble of particles is initially near the stable-equilibrium states, a directed flux appears at a perturbation amplitude of about 10^?2 of the potential barrier height. The flux generation mechanism is associated with the creation of global chaotic diffusion due to resonances between spatial and time oscillations of perturbation. A nonlinear pendulum is considered as an example.     

Conductivity of interacting Brownian particles in a periodic medium

Thed c-conductivity of interacting Brownian particles diffusing in a periodic potential is investigated. An approximate method is used which relates the conductivity to the spatial variation of the particle density. Numerical results are given for arbitrary temperatures, moderate densities and various forms of the pair potential.     

温度对光学微腔光子激子系统玻色凝聚的影响

建立了光学微腔中光子激子系统的物理模型,确定了光学微腔宽度为常数和可变这两种情况下玻色凝聚时化学势的变化范围和粒子数密度随温度和位置的变化规律.以半导体GaAs光学微腔为例,探讨了温度对玻色凝聚的影响.研究表明:系统出现玻色凝聚时激子化学势的变化范围与材料介电函数、微腔宽度有关,而光子和激子的粒子数密度及总粒子数还与温度有关.玻色凝聚温度理论值与实验值接近.刚出现玻色凝聚时,光子和激子的粒子数密度几乎相等,且局限在r=0的附近;随着温度的降低,光子和激子的粒子数密度都增加,且存在的范围也不断扩大;不论光学微腔宽度是否可变,光子和激子的粒子数密度以及总粒子数都随温度的降低而增大,光子数总是多于激子数.