Simulation of molecular orientational dynamics in a model polar fluid

A molecular dynamics simulation of a Stockmayer fluid with μ* = 1·0, ρ* = 0·7 and T* = 1·13 (±0·03) is reported. In addition to evaluations of a number of static properties, orientational time correlation functions C_l (t) = <P(cos δθ(t))> were calculated for l = 1 through 4 ; P_l is a Legendre polynomial and δθ(t) is the angle of reorientation of the dipole in time t. These time correlation functions are characteristic of nearly free rotation and agree well with curves calculated from a perturbation theory for the memory functions that utilizes the simulated value of the mean square torque. The angular velocity autocorrelation function for this fluid was also simulated and compared with perturbation theory. Agreement is not good, primarily because of the presence of a pronounced long time tail in the simulated function. The relationship between these results and those of other simulations and theories is discussed.     

Hilbert Modules and Stochastic Dilation of a Quantum Dynamical Semigroup on a von Neumann Algebra

A general theory for constructing a weak Markov dilation of a uniformly continuous quantum dynamical semigroup T _t on a von Neumann algebra ? with respect to the Fock filtration is developed with the aid of a coordinate-free quantum stochastic calculus. Starting with the structure of the generator of T _t , existence of canonical structure maps (in the sense of Evans and Hudson) is deduced and a quantum stochastic dilation of T _t is obtained through solving a canonical flow equation for maps on the right Fock module ?⊗Γ(L ²(ℝ₊,k ₀)), where k ₀ is some Hilbert space arising from a representation of ?^′. This gives rise to a *-homomorphism j _t of ?. Moreover, it is shown that every such flow is implemented by a partial isometry-valued process. This leads to a natural construction of a weak Markov process (in the sense of [B-P]) with respect to Fock filtration. Received: 15 June 1998/ Accepted: 4 March 1999     

Pb9AI2F24 fluoride: Phase transition and electrical characterization of the high-temperature form

A phase transition at T _r = 365±10K is shown for Pb₉Al₂F₂₄ by high-temperature X-ray diffraction, microcalorimetric and electrical measurements. The AC conductivity data of Pb₉Al₂F₂₄ are analyzed in the Z*, M* and ε* formalisms and the conductivity relaxation parameters are determined. The high-temperature form of Pb₉Al₂F₂₄ is characterized by an activation energy (Δσ)_h.t. close to that of the (x = 0.12) limiting composition of the Pb_1-.xAl_xF_{2 2+x} solid solution with fluorite-type structure.     

Temporal correlations and persistence in the kinetic Ising model: the role of temperature

We study the statistical properties of the sum S _t = dt'σ _t', that is the difference of time spent positive or negative by the spin σ _t, located at a given site of a D-dimensional Ising model evolving under Glauber dynamics from a random initial configuration. We investigate the distribution of S_t and the first-passage statistics (persistence) of this quantity. We discuss successively the three regimes of high temperature ( T > T _c), criticality ( T = T _c), and low temperature ( T < T _c). We discuss in particular the question of the temperature dependence of the persistence exponent , as well as that of the spectrum of exponents (x), in the low temperature phase. The probability that the temporal mean S _t/t was always larger than the equilibrium magnetization is found to decay as t ^{- - ?}. This yields a numerical determination of the persistence exponent in the whole low temperature phase, in two dimensions, and above the roughening transition, in the low-temperature phase of the three-dimensional Ising model. Received 4 December 2000     

An analysis of DC conductivity in terms of degradation mechanisms induced by thermal aging in polypyrrole/polyaniline blends

Measurements of the d.c. electrical conductivity on thermally treated polypyrrole/polyaniline (PPy/PANI) samples, in which the PPy content increased by 10% w.w. starting from pure PANI to pure PPy, followed a σ(t, T) = σ₀(t)exp[−(T₀/T)^1/2] law. This is consistent with a heterogeneous structure of the granular metal type, in which aging is accompanied by the shrinking of the conductive grains causing the decrease of the sample conductivity, a process which is described by the increase of the parameter T₀. The preexponential factor σ₀(t) depends on the intrinsic conductivity of the grains and geometrical factors affecting the carrier paths through the energy barriers, as are the grain size distribution and the mean volume occupied by the conducting grains in the material. It was found that for the samples as a whole the thermal aging law, which predicts ln σ(t, T)∝t^1/2 is followed for a given temperature T, where t is the time of the thermal treatment, in accordance with a granular metal type structure. On the other hand, the preexponential factor σ₀(t) decreases with the aging, following a different law [σ(t = 0, T)−σ(t, T)]/σ(t = 0, T)∝t^1/2, where σ(t = 0, T) is the initial value of σ₀(t), that of the fresh sample. This law reveals an aging caused by a degradation proceeding into the interior of the grains in a diffusion-like manner. So, the two different laws of aging, one from T₀ and the other from σ₀, reveal that the aging does not simply reduce the size of the grains, but affects their interior, this degradation decreases with depth.     

Charge density wave and superconductivity in 2H- and 4H-NbSe<Subscript>2</Subscript>: A revisit

Good-quality hexagonal NbSe₂ single crystals were prepared. In 2H-NbSe₂, superconducting and charge density wave (CDW) transitions were found at T _s = 7.4 K and T _c = 35 K respectively as reported previously. We have noticed that these two transitions are changed to T _c = 42 K and T _s = 6.5 K, in 4H-NbSe₂. Thermopower has shown clear anomaly at CDW transitions. The anisotropic upper critical field was calculated as ~3 and 6.3 for 2H- and 4H-single crystals around t = 0.81, where t = T/T _s, from resistivity and explained in terms of coherence length. From the relation, H_c2 (T)=H_c2 (0)[1-t²]H_{\rm c2} (T)=H_{\rm c2} (0)[1-t^2], H_c2^l (0)H_{\rm c2}^l (0) was calculated as ~8.15 T and 16.98 T at t = 0.84 in 2H-NbSe₂ and 4H-NbSe₂ respectively. However, H_c2^t (0) = 2.68H_{\rm c2}^t (0) = 2.68T for both single crystals.     

Pressure and temperature induced modification of luminescence from tetracene single crystals

Fluorescence spectra of crystalline tetracene have been recorded in the temperature range 120 to 300 K under hydrostatic pressure up to 600 MPa. From discontinuities in both emission spectra and spectral intensities it is concluded that two phase transitions occur. The room temperature phase is transformed to a low temperature phase/high pressure phase I at T^I_t (p = 0) = 182 K, the temperature coefficient being dT^I_t/dp = 0.395 K/MPa. The phase transition is induced by a decrease of the specific volume under pressure and/or upon cooling. Lack of a significant shift of the origin of the fluorescence band near T^I_t at constant pressure is an artifact resulting from the neglect of reabsorption effects. The Stokes shift is 260 cm^-1, independent of temperature and crystal modification. In accord with previous Raman data a second phase transition occurs at T^II_t (p) = 143 K, the pressure shift being dT^II_t/dp = 0.088 K/MPa.In addition, the shift of the triplet energy as a function of pressure as well as the pressure-dependence of the rate constants governing fission of a singlet exciton into a pair of triplets is discussed utilizing their magnetic field dependences.     

Maximum of a Fractional Brownian Motion: Probabilities of Small Values

Let b _γ (t), b _γ(0)= 0 be a fractional Brownian motion, i.e., a Gaussian process with the structure function , 0 < γ < 2. We study the logarithmic asymptotics of P _T = P{b _γ (t) < 1,□t∈TΔ} as T→∞, where Δ is either the interval (0,1) or a bounded region that contains a vicinity of 0 for the case of multidimensional time. It is shown that ln P _T = - D ln T(1 + o(1)), where D is the dimension of zeroes of b _γ (t) in the former case and the dimension of time in the latter. Received: 28 September 1998 / Accepted: 19 February 1999     

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.     

On the oscillons in the signum-Gordon model

New periodic solutions of signum-Gordon equation are presented. We first find solutions φ₀(x, t) defined for (x, t) ∈ ? × [0, T ] and satisfying the condition φ₀(x, 0) = φ₀(x, T ) = 0. Then these solutions are extended to the whole spacetime by using (2.4).     

Dynamics of the formation of two-dimensional ordered structures

The growth of ordered domains in lattice gas models, which occurs after the system is quenched from infinite temperature to a state below the critical temperatureT _c, is studied by Monte Carlo simulation. For a square lattice with repulsion between nearest and next-nearest neighbors, which in equilibrium exhibits fourfold degenerate (2×1) superstructures, the time-dependent energy E(t), domain size L(t), and structure functionS(q, t) are obtained, both for Glauber dynamics (no conservation law) and the case with conserved density (Kawasaki dynamics). At late times the energy excess and halfwidth of the structure factor decrease proportional tot ^–x, whileL(t) t ^x, where the exponent x=1/2 for Glauber dynamics and x1/3 for Kawasaki dynamics. In addition, the structure factor satisfies a scaling lawS(k,t)=t ^2xS(kt^x). The smaller exponent for the conserved density case is traced back to the excess density contained in the walls between ordered domains which must be redistributed during growth. Quenches toT>T _c, T=T_c (where we estimate dynamic critical exponents) andT=0 are also considered. In the latter case, the system becomes frozen in a glasslike domain pattern far from equilibrium when using Kawasaki dynamics. The generalization of our results to other lattices and structures also is briefly discussed.     

Farbzentren und Kolloide in abschreckend kondensierten Schichten von NaJ,CaF2 und SrCl2

By a simultaneous evaporation of NaI with excess alkali or alkaline earth metal onto a cooled substrate (T _K =20–150 K) highly disordered thin films are produced, which contain electron excess centers up to a concentration of more than 10²⁰ cm^?3. A complex optical absorption band peaking at 600 and 530 nm is found. The 600 nm band is mainly due to unperturbed F centers, whereas the 530 nm band is ascribed to perturbed F centers, whose symmetry is lowered to C_3v by a nearby Frenkel defect. Another optical transition of this F* center appears at about 600 nm in the dichroic spectrum, which is induced by polarized illumination at 20 K. The transition energies of the F* center are calculated by means of a semi-continuum model. A photochemical transformation of F* and F centers into one another is possible at 20 K. AboveT _K =220 K the excess metal is forming colloidal centers. Two absorption peaks at about 600 and 400 nm, respectively, are ascribed to different colloids, which are either embedded in the crystalline material (600 nm) or only adsorbed to the crystallites (400 nm). By annealing up to 350 K a particle growth and transformation take place. Amorphous quenched films of CaF₂ and SrCl₂ with excess alkaline earth metal reveal mainly colloidal absorption (except a weak F band in CaF₂). The colloids disappear by annealing above 150 K. This is believed to be closely connected with the crystallisation of the films.     

Hyperfine interaction of111Cd in antiferromagnetic cobalt oxide

The temperature dependence of the hyperfine field of substitutional¹¹¹Cd in antiferromagnetic CoO has been measured by means of the perturbed angular correlation technique. The Larmor frequency ω_L is found to obey a power law ω_L(t=ω₀ t ^β) up tot _max=0.4 wheret=1−T/T _N is the reduced temperature withT _N=291.2(3) K and β=0.393 (5) the critical exponent. The results are discussed and compared with PAC experiments on¹¹¹Cd in NiO and Ni and with results obtained by other methods.     

Gamow-Teller transitions from 58Ni to discrete states of 58Cu

Under the assumption that isospin is a good quantum number, symmetry is expected for the transitions from the ground states of T = 1, T _z = ±1 nuclei to the common excited states of the T _z = 0 nucleus situated between the two nuclei. The symmetry can be studied by comparing the strengths of Gamow-Teller (GT) transitions obtained from a (p, n)-type charge-exchange reaction on a target nucleus with T _z = 1 with those from the β-decay of the T _z = - 1 nucleus. The A = 58 system is the heaviest for which such a comparison is possible. As a part of the symmetry study, we measured the GT transitions from ⁵⁸Ni (T _z = 1) to ⁵⁸Cu (T _z = 0) by using the zero-degree (³ He, t) reaction at 150 MeV/nucleon. With the achieved resolution of 50 keV, many hitherto unresolved GT states have been identified. The GT transition strengths were obtained for states up to 8 MeV excitation, i.e., near to the Q window limitation ( Q _EC = 9.37 MeV) of the β-decay from ⁵⁸Zn (T _z = - 1) to ⁵⁸Cu. The strength distribution is compared with that from shell-model calculations. Received: 24 November 2001 / Accepted: 30 January 2002     

Evaluation of Effect of Plastic Injection Molding Process Parameters on Shrinkage Based on Neural Network Simulation

The effects of process parameters, mold temperature (T _mo), melt temperature (T _me), cooling time (t_c ), fill pressure (P_f ), packing pressure (P_p ), and packing time (t_p ) on the shrinkage of injection molded polypropylene were investigated by utilizing a combination of the Artificial Neural Network (ANN) method and Moldflow software. An ANN model is developed to understand the relationship between plastic injection molding process parameters and shrinkage. The test results on the performance of the ANN model show that it can predict the shrinkage with reasonable accuracy. The simulation results show that the most important process parameter affecting shrinkage is P_p , followed by T _me and T _mo, with t_c , P_f , and t_p having the least effect. Shrinkage increases with the elevated T _mo and t_c . In contrast, the increases in P_p , T_me , t_p , and P_f cause shrinkage to decrease. The strongest effect on the shrinkage is the amount of material forced into the mold, followed by the crystallinity and orientation of the material.     

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.     

Variations in the electrical resistivity of La0.67Ca0.33MnO3 films and induced interconversions of ferromagnetic and nonferromagnetic inclusions in their bulk

A significant (∼1.8%) positive unit between the parameters of the crystal lattice is the reason of tetragonal distortion (a _⊥/a _‖ ≈ 1.04) and reduction in the volume of the unit cell of La_0.67Ca_0.33MnO₃ films (15 nm) quasicoherently grown on the (001) surface of a LaAlO₃ substrate. The films consist of single-crystal blocks with the lateral size of 30–50 nm. The atomically smooth LaAlO₃-La_0.67Ca_0.33MnO₃ interphase boundary has no misfit dislocations. At T = 4.2 K, the transformation of nonferromagnetic phase inclusions into ferromagnetic ones in a constant magnetic field H is accompanied by a stable reduction in the electrical resistivity ρ of manganite films with time, so that the curve ρ(t) is well approximated by the relationship ρ(t) ∼ ρ₁(t − t ₀)^1/2, (where t ₀ is the time for establishment of the specified value (μ₀ H = 5 T) of the magnetic field and ρ₁ is a coefficient independent of H). The magnetocrystalline anisotropy due to the elastic deformation of films by the substrate and stratification of electronic phases are the reasons of the distinct hysteresis in the dependences ρ(μ₀ H, T < 100 K) obtained on μ₀ H scanning in the sequence 5 T → 0 → −5 T → 0 → 5 T. At T = 50 K and μ₀ H = 0.4 T, the magnetoresistance MR = 100% [ρ(μ₀ H) − ρ(μ₀ H = 0)]/ρ(μ₀ H = 0) of LCMO films attains 150%.     

Statistical Equations for Particle Distribution Functions in Collisionless Quark-Gluon Plasmas

A system of statistical equations has been derived to analyze the behavior of nonequilibrium collisionless quark-gluon plasmas in strong gravitational fields at superhigh temperatures (T < T _KP =1/8·(m _t c ₂/k) = 2.5·10¹⁴ K with mt being the mass of t-quark) and densities (10²⁴ g/cm³). It has been shown that in a system where perturbations appear which are accompanied by an increase in the temperature over Tcr, an explosion occurs. This explosion is characterized by an anomalous prevalence of high particle velocities and leads to the formation of flows of high-energy hadrons.     

On the effective Debye temperatures of the C60 fullerite

The effective Debye temperatures Θ_eff determined for solids by different physical methods have been analyzed and compared. Attention has been focused on the original parameter of the Debye theory of heat capacity, i.e., the translational calorimetric Debye temperature Θ _c ^t (0), and the X-ray Debye temperature Θ _x in the framework of the Debye-Waller theory for the C₆₀ fullerite. It has been established that the true Debye law T ³ is satisfied for the C₆₀ fullerite over a very narrow range of temperatures: 0.4 K ≤ T ≤ 1.8 K. For this reason, the experimental Debye temperatures Θ _c ^t (0) obtained for the C₆₀ fullerite by different authors in the range T > 4.2 K are characterized by a large scatter (by a factor of ∼5). It has been revealed that the value Θ _c ^t (0) = 77.12 K calculated in this paper with the use of the six-term Betts formula from the harmonic elastic constants $ \tilde C_{ijkl} $ \tilde C_{ijkl} of the C₆₀ single crystal in the limit T = 0 K is closest to the true Debye temperature. It has been demonstrated using the method of equivalent moments that the real spectral frequency distribution of translational lattice vibrations g(ω) for the C₆₀ fullerite deviates from a parabolic distribution. The effective Debye temperatures Θ_eff involved in applied problems of thermodynamics of crystals and elastic scattering of different radiations from lattice vibrations have been determined. The quantitative measure of anharmonicity of translational and librational lattice vibrations of the C₆₀ fullerite has been determined. This has made it possible to empirically evaluate the lattice thermal conductivity κ of the C₆₀ fullerite at T ≈ 300 K: κ(300) = 0.80 W (m/K), which is in good agreement with the experimental thermal conductivity κ_exp = 0.78 W (m/K) at T ≈ 250 K.