Thermal conductivity of fluids with steeply repulsive potentials

We consider the thermal conductivity of steeply repulsive inverse power fluids (SRP) in which the particles interact with a pair potential, φ(r) = ε(σ/r)ⁿ. The time correlation function for the heat flux, C_λ(t), and the time average, C_λ(0) are calculated numerically by molecular dynamics simulations, and accurate expressions for these are also derived for the SRP fluid. We show, by molecular dynamics simulations, that close to the hard-sphere limit this time correlation function has the same analytic form as for the shear and pressure correlation functions for the shear and bulk viscosity, i.e. C_λ(t)/C_λ(0) = 1 ?T* (nt*)² + 0((nt*)⁴), where T* = k _B T/ε, is the reduced temperature, k _B is Boltzmann's constant and t* = (ε/σ²)^1/2 t is the reduced time. The thermal conductivity for the limiting case of hard spheres is numerically very close to that given by the traditional Enskog relation. At low densities the normalized relaxation times are typically largest for the thermal conductivity, followed by shear and then bulk viscosity. Close to the maximum fluid density, the latter two increase rapidly with density (especially for the shear) but continue a monotonic decline for the thermal conductivity. This reflects the relative insensitivity of the thermal conductivity to the approach to the fluid-solid phase boundary.     

Viscoelastic behaviour of fluids with steeply repulsive potentials

We analyse the shear stress, C _s(t) and pressure or ‘bulk’, C _b(t) time-correlation functions for steeply repulsive inverse power fluids (SRP) in which the particles interact via a pair potential with the analytic form, φ(r) = ε(σ/r) ⁿ , in a new approach to the understanding of their viscoelastic properties. We show analytically, and confirm by molecular dynamics simulations, that close to the hard-sphere limit both these time-correlation functions have the analytic form, C _s(t)/C _s(0) and C _b(t)/C _b(0) = 1 – T*(nt*)²+ O((nt*)⁴), where T* = k _B T/ε, is the reduced temperature, k _B is Boltzmann's constant and t* = (ε/mσ²)^½ t is the reduced time. This leads to an alternative and much simpler derivation of formulae for the shear and bulk viscosities which for the limiting case of hard spheres are numerically very close to the traditional Enskog relations. These simple relations for the finite and continuous SRP interaction are in satisfactory agreement with the essentially exact molecular dynamics simulation results for ca. n ≥ 18.     

The velocity autocorrelation function and self-diffusion coefficient of fluids with steeply repulsive potentials

We consider the velocity autocorrelation function, vacf, or C_v(t) and self-diffusion coefficients, D, of steeply repulsive inverse power fluids (SRP) in which the particles interact with a pair potential, ? (r) = ?(σ/r)ⁿ. The C_v(t) are calculated numerically by molecular dynamics simulations. Accurate expressions for the short time expansion of C_v(t) to order O(t⁴) for n large are derived for this fluid. We propose novel expressions for C_v (t) that, for n large, spans the transition from the short time regime (expandable in even powers of time) and the longer time exponential-like regime characteristic of hard spheres. Inter alia we introduce relaxation times that characterize the duration of a collision and the decay of the velocity correlation within the mean-collision or Enskog-like relaxation time, T_E.     

Exact density-functional potentials for time-dependent quasiparticles

We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wave packet of nonzero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacking in local or adiabatic approximations. The dependence of the nonequilibrium part of the Kohn-Sham electric field on the local current and charge density is identified as a key element of the correct Kohn-Sham functional.     

Probing restrictive diffusion dynamics at short time scales

Diffusion imaging gradients serve to spectrally filter the temporally evolving diffusion tensor. In this framework, the design of diffusion sensitizing gradients is reduced to the problem of adequately sampling q-space in the spectral domain. The practical limitations imposed by the requirement for delta-function type diffusion-sensitizing gradients to adequately sample q-space, can be relaxed if these impulse gradients are replaced with chirped oscillatory gradients. It is well known that in many systems of interest, dispersion of velocity will itself produce a peak in the velocity correlation function near w=0, while restricted diffusion will manifest itself in the dispersion spectrum at higher frequencies. In this paper, chirped diffusion-sensitizing gradients are proposed and analytically shown to yield an efficient sampling of q-space in a manner that asymptotically approaches that using delta-function diffusion-sensitizing gradient. The challenge is the consequent reduction in diffusion sensitivity as one probes higher frequency dynamics. This problem is addressed by restricting the gradient power to a spectral bandwidth corresponding to the diffusion spectral range of the underlying restrictive geometry. Simultaneous imaging of diffusion and flow at microscopic resolution and at temporally resolvable diffusion time scales thus becomes possible in vivo. Simulations and experiments validate the proposed approach.     

Exact solution for the diffusion in bistable potentials

We solve analytically the Fokker-Planck equation for a one-parameter family of symmetric, attractive, nonharmonic potentials which include double-well situations. The exact knowledge of the eigenfunctions and eigenvalues allows us to fully discuss the transient behavior of the probability density. In particular, for the bistable potentials, we can give analytical expressions for the probability current over the working barrier and for the onset time which characterizes the transition from uni- to bimodal probability densities.On leave from the Department of Theoretical Physics, Université de Genève, CH-1211, Genève 4, Switzerland.Supported by the Swiss National Fund for Scientific Research.On leave from the Institute of Theoretical Physics, Academia Sinica, Beijing, China.Supported in part by the Robert A. Welch Foundation.     

The generalised Huggins-Mayer form of born repulsive potentials for NaCl-type alkali halides

The generalised Huggins-Mayer form of Born repulsive potentials for NaCl-type alkali halides have been re-evaluated using more reliable, recently published thermodynamic data and van der Waals energy coefficients. As with older versions of these potentials excellent agreement between model and experimental values of interionic distance and cohesive energy is achieved. Further, the earlier shortcomings in the failure of the stability condition and predicted elastic constants are significantly reduced. For the majority of salts the new short-range interactions have stronger van der Waals attractions and slider repulsions. The model gives average crystal radii for the alkali ions about ~0.3 Å larger than traditional free ion radii and ~0.08 Å larger than Tosi-Fumi crystal radii. The predicted halogen crystal radii are correspondingly smaller by the same amounts.     

Exact quantization formula for affine linearly energy-dependent potentials

We construct an exact quantization formula for Schrödinger equations with potentials thatdepend affine linearly on the energy, that is, they contain a term linear in the energy plus an energy-independent term. If such an energy-dependent potential admits a discrete spectrum and its ground state solution is known, our formula predicts the complete energy spectrum in exact form.     

Exact solution of a repulsive fermi model with enhanced superconducting correlations

We present the exact solution of a model of interacting fermions in any dimension with a pure repulsive interaction projecting out a given Cooper channel. The solution rests upon the infinite ranged character of the interaction in real space, leading to a functional integral that is dominated by a Gaussian term. The solution produces strong superconducting enhancements and quasi-long-ranged order in a channel that is not present in the Hamiltonian explicitly, but of the form given by arguments from order by projection.     

Gas phase A-band short time photodissociation dynamics of trans and gauche conformations of 1-iodopropane and comparison with the solution phase short time photodissociation dynamics

A-band resonance Raman spectra are reported for gas phase 1-iodopropane. The gas phase absorption spectrum and resonance Raman intensities were simulated using time-dependent wavepacket calculations and a simple model in order to extract the A-band short time photo-dissociation dynamics for the trans and gauche conformers of 1-iodopropane. The gas phase short time dynamics for trans and gauche are very similar to the results obtained from a reanalysis of corresponding solution phase spectra. This indicates that solvation has little effect on the A-band short time photodissociation dynamics. However, the electronic dephasing parameters for the gauche conformer increase significantly upon solvation while the trans conformer parameters are almost the same in the gas and solution phases. This suggests that the gauche conformer in the A-band excited electronic state undergoes stronger interaction with the solvent than the trans conformer to give rise to faster electronic dephasing upon solvation for the gauche conformer.     

相同稀有气体原子间近程排斥势的新探索

对相同稀有气体原子间电荷密度的重叠积分进行了计算。计算结果表明该重叠积分可以用来表示稀有气体原子间的排斥势。这为进一步更准确地探索原子间排斥势提供了一种开拓性的方法。     

Exact dynamics for fully connected nonlinear networks

We investigate the dynamics of the discrete nonlinear Schrödinger equation in fully connected networks. For a localized initial condition the exact solution shows the existence of two dynamical transitions as a function of the nonlinearity parameter, a hyperbolic and a trigonometric one. In the latter the network behaves exactly as the corresponding linear one but with a renormalized frequency.     

Exact solutions for the quintic nonlinear Schrödinger equation with time and space modulated nonlinearities and potentials

In this Letter, by means of similarity transformations, we construct explicit solutions to the quintic nonlinear Schrödinger equation with potentials and nonlinearities depending both on time and on the spatial coordinates. We present the general approach and use it to study some examples and find nontrivial explicit solutions such as periodic (breathers), quasiperiodic and bright and dark soliton solutions.     

Exact energy spectrum for models with equally spaced point potentials

We describe a non-perturbative method for computing the energy band structures of one-dimensional models with general point potentials sitting at equally spaced sites. This is done thanks to a Bethe ansatz approach and the method is applicable even when periodicity is broken, that is when Bloch's theorem is not valid any more. We derive the general equation governing the energy spectrum and illustrate its use in various situations. In particular, we get exact results for boundary effects. We also study non-perturbatively the effects of impurities in such systems. Finally, we discuss the possibility of including interactions between the particles of these systems.     

广义非对称Hartmann势Klein-Gordon方程的严格解(英文)

在标量势和矢量势相等的条件下,严格求解了在广义非对称Hartmann势场中粒子运动的Klein Gordon方程;并利用束缚态边界条件,获得了束缚态能谱表达式和由超几何函数表示出的波函数.     

具有一维Coulomb型对称势Dirac方程的精确解

在标量势大于矢量势的情况下,一维Dirac方程的束缚态能级是二重简并的.任意两个不同能量本征值的波函数和同一能量本征值的两个波函数都是相互正交的.对于纯标量场,存在零能量束缚态,存在分数电荷 关键词： Coulomb型对称势 Dirac方程 束缚态 分数电荷