An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La0.5Li0.5TiO3

To date, the fastest lithium ion-conducting solid electrolytes known are the perovskite-type ABO₃ oxide, with A = Li, La and B = Ti, lithium lanthanum titanate (LLTO) Li_3x La_{( 2 \mathord}

Temperature dependence of the quenching of N<Subscript>2</Subscript> (C <Superscript>3</Superscript>Π<Subscript>u</Subscript>) by N<Subscript>2</Subscript> (X) and O<Subscript>2</Subscript> (X)

The temperature dependences of the quenching rate constants of the states N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}}${\rm C} \ {^{3}{ \rm \Pi }_{u}} v^′=0,1) by N₂ (X) and of the state N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0) by O₂ (X) are studied. Time-resolved light emission from the gas was analyzed in the temperature range from 300 K to 210 K keeping the gas at constant density. In case of quenching by N₂ (X), the quenching rate constant for the vibrational level v^′= 0 increases by (13 ±3)% with gas cooling whereas the quenching rate constant for v^′= 1 decreases by (5.0 ±2.5)% in this temperature range. For quenching by O₂ (X), the quenching rate constant decreases by (3 ±2)% with gas cooling. The temperature variation of the N₂ (C ³Π_u v^′=0) emission intensity for pure nitrogen and dry air are calculated using the obtained quenching rate constants and is compared with the experimental data available in the literature.     

High energy radiation femtochemistry of water molecules: early electron-radical pairs processes

The damages triggered by ionizing radiation on chemical and biological targets depend on the survival probability of radicals produced in clusters of ionization-excitation events. In this paper, we report on femtolysis (FEMTOsecond radioLYSIS) of pure liquid water using an innovative laser produced high-energy, ultra-short electron bunches in the 2.5-15 MeV range and high energy radiation femtochemistry (HERF) measurements. The short-time monitoring of a primary reducing radical, hydrated electron e^-_aq^{-}_{aq}, has been performed in confined ionization spaces (nascent spurs). The calculated yield of hydrated electrons at early time, G(e^-_aq)_ETG({\rm e}^{-}_{aq})_{ET}, is estimated to be 6.5 ± 0.5 (number/100 eV) at t ~ 5 ps after the ultrafast energy deposition. This estimated value is high compare to (i) the available data of previous works that used scavenging techniques; (ii) the predictions of stochastic water radiolysis modelling for which the initial behaviour of hydrated electron is investigated in the framework of a classical diffusion regime of independent pairs. The HERF developments give new insights into the early ubiquitous radical escape probability in nascent aqueous spurs and emphasize the importance of short-lived solvent bridged electron-radical complexes [H₃O^+...{\rm H}_{3}{\rm O}^{+...}  e_aq^-{\rm e}_{aq}^{-} ..OH]_nH2O{\rm OH}]_{n{\rm H}_2{\rm O}} (non-independent pairs). A complete understanding of the G(e^-_aq)_ET{\rm e}^{-}_{aq})_{ET} value needs to account for quantum aspects of 1s-like trapped electron ground state and neoformed prototropic radicals that govern ultra-fast recombination processes within these non-independent pair configurations. Femtolysis data emphasize that within a time-dependent non-diffusion regime, spatio-temporal correlations between hydrated electron and nearest neighbours OH radical or hydrated proton (H₃O⁺{\rm H}_{3}{\rm O}^{+}) would assist ultrafast anisotropic 1D recombination within solvent bridged electron-radical complexes. The emerging HERF domain would provide guidance for understanding of ultrashort-lived sub-structure of tracks and stimulate future semi-quantum simulations on prethermal radical reactions.     

Reflectivity and dynamical conductivity ofn-type HgCr2Se4

Summary Reflectivity measurements have been done on dopedn-type HgCr₂Se₄ (n≈(10¹⁵÷10¹⁹) cm⁻³), at various temperatures ((4÷300) K) in the infra-red range . The spectra show the structure of a plasma edge and reststrahlbands. Data have been analysed by a Kramers-Kronig procedure. The deduced dynamical conductivity shows an anomaly near the plasma frequency ω_p. The transmitivity measurements show a strong temperature dependence of the conduction band. Paper presented at the ?V International Conference on Ternary and Multinary Compounds?, held in Cagliari, September 14–16, 1982.     

Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor

Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed based on comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), on a series of 43 hydroxyethylamine derivatives, acting as potent inhibitors of β-site amyloid precursor protein (APP) cleavage enzyme (BACE-1). The crystal structure of the BACE-1 enzyme (PDB ID: 2HM1) with one of the most active compound 28 was available, and we assumed it to be the bioactive conformation of the studied series, for 3D-QSAR analysis. Statistically significant 3D-QSAR model was established on a training set of 34 compounds, which were validated by a test set of 9 compounds. For the best CoMFA model, the statistics are, r ² =  0.998, r²_cv = 0.810{r^{2}_{\rm cv} = 0.810} , n =  34 for the training set and r²_pred = 0.934{r^{2}_{\rm pred} = 0.934} , n = 9 for the test set. For the best CoMSIA model (combined steric, electrostatic, hydrophobic, and hydrogen bond donor fields), the statistics are r ² =  0.978, r²_cv = 0.754{r^{2}_{\rm cv} = 0.754} , n =  34 for the training set and r²_pred = 0.750{r^{2}_{\rm pred} = 0.750} , n =  9 for the test set. The resulting contour maps, produced by the best CoMFA and CoMSIA models, were used to identify the structural features relevant to the biological activity in this series of analogs. The data generated from the present study will further help to design novel, potent, and selective BACE-1 inhibitors.     

On the elliptic flow for nearly symmetric collisions and nuclear equation of state

We present the results of elliptic flow for the collision of nearly symmetric nuclei (₁₀Ne²⁰+ ₁₃Al²⁷_{10}{\rm Ne}^{20}+\,_{13}{\rm Al}^{27}, ₁₈Ar⁴⁰+ ₂₁Sc⁴⁵_{18}{\rm Ar}^{40}+\,_{21}{\rm Sc}^{45}, ₃₀Zn⁶⁴+ ₂₈Ni⁵⁸_{30}{\rm Zn}^{64}+\,_{28}{\rm Ni}^{58}, ₃₆Kr⁸⁶+ ₄₁Nb⁹³_{36}{\rm Kr}^{86}+\,_{41}{\rm Nb}^{93}) using the quantum molecular dynamics (QMD) model. General features of elliptic flow are investigated with the help of theoretical simulations. The simulations are performed at beam energies between 45 and 105 MeV /nucleon. A significant change can be seen from in-plane to out-of-plane elliptic flow of different fragments with incident energy. A comparison with experimental data is also made. Further, we show that elliptic flow for different fragments follows power-law dependence as given by the function C(A_tot)^tC{(A_{\rm tot})^\tau}.     

Dark energy and extending the geodesic equations of motion: its construction and experimental constraints

With the discovery of Dark Energy, Λ_DE, there is now a universal length scale, l_DE=c/(L_DE G)^1/2{\ell_{\rm DE}=c/(\Lambda_{\rm DE} G)^{1/2}}, associated with the universe that allows for an extension of the geodesic equations of motion. In this paper, we will study a specific class of such extensions, and show that contrary to expectations, they are not automatically ruled out by either theoretical considerations or experimental constraints. In particular, we show that while these extensions affect the motion of massive particles, the motion of massless particles are not changed; such phenomena as gravitational lensing remain unchanged. We also show that these extensions do not violate the equivalence principal, and that because l_DE=14010⁸⁰⁰₈₂₀{\ell_{\rm DE}=14010^{800}_{820}} Mpc, a specific choice of this extension can be made so that effects of this extension are not be measurable either from terrestrial experiments, or through observations of the motion of solar system bodies. A lower bound for the only parameter used in this extension is set.     

Lowest- Q2 measurement of the γp → Δ reaction: Probing the pionic contribution

To determine nonspherical angular-momentum amplitudes in hadrons at long ranges (low Q²), data were taken for the p(ˉe, e'p)π⁰ reaction in the Δ region at Q ² = 0.060 (GeV/c)² utilizing the magnetic spectrometers of the A1 Collaboration at MAMI. The results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios at W = 1232 MeV are , Re( )%, and Re( )%. These disagree with predictions of constituent quark models but are in reasonable agreement with lattice calculations with nonlinear (chiral) pion mass extrapolations, with chiral effective field theory, and with dynamical models with pion cloud effects. These results confirm the dominance, and general Q² variation, of the pionic contribution at large distances.     

The Extreme Points of the Tracial State Space of Noncommutative 3-Spheres

We determine the extreme points of the tracial state space of the noncommutative 3-sphere C^alg(S_q³){C^{\rm alg}(S_{\theta}^{3})} when the deformation parameter θ is an irrational number.     

Zeros of Airy Function and Relaxation Process

One-dimensional system of Brownian motions called Dyson’s model is the particle system with long-range repulsive forces acting between any pair of particles, where the strength of force is β/2 times the inverse of particle distance. When β=2, it is realized as the Brownian motions in one dimension conditioned never to collide with each other. For any initial configuration, it is proved that Dyson’s model with β=2 and N particles, $\mbox {\boldmath $\mbox {\boldmath , is determinantal in the sense that any multitime correlation function is given by a determinant with a continuous kernel. The Airy function (z){\rm Ai}(z) is an entire function with zeros all located on the negative part of the real axis ℝ. We consider Dyson’s model with β=2 starting from the first N zeros of Ai(z){\rm Ai}(z) , 0>a ₁>⋅⋅⋅>a _N , N≥2. In order to properly control the effect of such initial confinement of particles in the negative region of ℝ, we put the drift term to each Brownian motion, which increases in time as a parabolic function: Y _j (t)=X _j (t)+t ²/4+{d ₁+∑ _ℓ=1 ^N (1/a _ℓ )}t,1≤j≤N, where d₁=Ai￠(0)/Ai(0)d_{1}={\rm Ai}'(0)/{\rm Ai}(0) . We show that, as the N→∞ limit of $\mbox {\boldmath $\mbox {\boldmath , we obtain an infinite particle system, which is the relaxation process from the configuration, in which every zero of (z){\rm Ai}(z) on the negative ℝ is occupied by one particle, to the stationary state m_Ai\mu_{{\rm Ai}} . The stationary state m_Ai\mu_{{\rm Ai}} is the determinantal point process with the Airy kernel, which is spatially inhomogeneous on ℝ and in which the Tracy-Widom distribution describes the rightmost particle position.     

Braided Hopf Algebras Obtained from Coquasitriangular Hopf Algebras

In this paper, we study the generalized quantum double construction for paired Hopf algebras with particular attention to the case when the generalized quantum double is a Hopf algebra with projection. Applying our theory to a coquasitriangular Hopf algebra (H, σ), we see that H has an associated structure of braided Hopf algebra in the category of Yetter-Drinfeld modules over , where H _σ is a subHopf algebra of H ⁰, the finite dual of H. Specializing to the quantum group H = SL _q (N), we find that H _σ is , so that the duality between these quantum groups is just the evaluation map. Furthermore, we obtain explicit formulas for the braided Hopf algebra structure of SL _q (N) in the category of left Yetter-Drinfeld modules over . The second author held a postdoctoral fellowship at Mount Allison University from 2005 to 2007 and would like to thank Mount Allison for their warm hospitality. Support for the first author’s research and partial support for the postdoctoral position of the second author came from an NSERC Discovery Grant. The second author now holds research support from Grant 434/1.10.2007 of CNCSIS.     

Solid Substrate-Room Temperature Phosphorescence Method for the Determination of Trace Mn(II) Based on Oxidizing Reaction of Hydrogen Peroxide Using α,α′-Bipyridine as Sensitizer

A new solid substrate-room temperature phosphorescence (SS-RTP) method for the determination of trace manganese (II) has been established. It bases on the fact that fullerol (R) emits strong and stable room temperature phosphorescence (RTP) on filter paper substrate. H₂O₂ can oxidize R to cause the SS-RTP quenching. But manganese (II) can obstruct H₂O₂ to oxidize R, and enhance the RTP of R. α,α′-Bipyridine (Bipy) can sensitize the RTP. After adding Bipy, the ΔI _p enhances 7 times than that without Bipy. Under the optimum conditions, the linear dynamic range of this method is 0.016–1.12 pg spot⁻¹ with a detection limit (L.D.) of 4.6 fg spot⁻¹ ( is the absolute mass of Mn²⁺), and the regression equation of working curve is ΔI _p=25.20 + 63.55 (pg spot⁻¹), n=6, r=0.9983. For 0.016 and 1.12 pg spot⁻¹ Mn²⁺, RSDS are 4.3 and 4.8%, respectively (n=7). This method has been applied to the determination of trace manganese (II) in actual sample with high sensitivity and good selection. And the reaction mechanism of SS-RTP is discussed.     

Experimental measurements and modelling of the structure of the radial electric field in RFX

The experimental determination of the radial electric fieldE _r and the associatedE ×B drift velocity at the edge of RFX is presented and possible mechanisms responsible for its generation are discussed.E _r measurements by means of an array of Langmuir probes and those deduced from Doppler spectroscopy of impurity lines agree fairly well. In particular the rotation velocity of the plasma edge has been determined from the Doppler shift of a C III emission line. The observation of other ions characterised by different radial positions, such as B IV and C V, has allowed an estimate of the velocity shear. Typical values of plasma rotation at the edge are around 10 km/s while the velocity shear is of the order of (10⁵−10⁶)s⁻¹ in the spontaneous layer, a few cm thick, usually observed in standard discharges. Plasma rotation has been artificially modified by both positive and negative edge biasing and the associated increase or decrease of the fluid velocity is well in agreement with the radial electric field change. The modification ofE _r during edge biasing and Pulsed Poloidal Current Drive (PPCD) are also reported and interpreted within a momentum balance model. Analytical and self-consistent Monte Carlo models at the plasma edge suggest that impurities have a relevant role in the generation of the radial electric field, due to their relatively large Larmor radius. Presented at the Workshop on Role of Electric Fields in Plasma Confinement and Exhaust, Budapest, 18–19 June 2000.     

On the Best Constant in the Moser-Onofri-Aubin Inequality

Let S ² be the 2-dimensional unit sphere and let J _α denote the nonlinear functional on the Sobolev space H ¹(S ²) defined by

Entire Solutions of Hydrodynamical Equations with Exponential Dissipation

We consider a modification of the three-dimensional Navier–Stokes equations and other hydrodynamical evolution equations with space-periodic initial conditions in which the usual Laplacian of the dissipation operator is replaced by an operator whose Fourier symbol grows exponentially as e^|k|/k_d{{{\rm e}^{|k|/k_{\rm d}}}} at high wavenumbers |k|. Using estimates in suitable classes of analytic functions, we show that the solutions with initially finite energy become immediately entire in the space variables and that the Fourier coefficients decay faster than e^{-C(k/k_d) ln(|k|/k_d)}{{{\rm e}^{-C(k/k_{\rm d})\,{\rm ln}(|k|/k_{\rm d})}}} for any C < 1/(2 ln 2). The same result holds for the one-dimensional Burgers equation with exponential dissipation but can be improved: heuristic arguments and very precise simulations, analyzed by the method of asymptotic extrapolation of van der Hoeven, indicate that the leading-order asymptotics is precisely of the above form with C = C _* = 1/ ln 2. The same behavior with a universal constant C _* is conjectured for the Navier–Stokes equations with exponential dissipation in any space dimension. This universality prevents the strong growth of intermittency in the far dissipation range which is obtained for ordinary Navier–Stokes turbulence. Possible applications to improved spectral simulations are briefly discussed.     

D?→Dπ and D?→Dγ decays: axial coupling and magnetic moment of D? meson

The axial coupling and the magnetic moment of D ^∗-meson or, more specifically, the couplings g_D^*Dpg_{D^{\ast}D\pi} and g_D^*Dgg_{D^{\ast}D\gamma }, encode the non-perturbative QCD effects describing the decays D ^∗→Dπ and D ^∗→Dγ. We compute these quantities by means of lattice QCD with N _f=2 dynamical quarks, by employing the Wilson (“clover”) action. On our finer lattice (a≈0.065 fm) we obtain g_D^*Dp⁺=20±2g_{D^{\ast}D\pi^{+}}=20\pm2, and g_{D^*0 D⁰g}=2.0±0.6 GeV^-1g_{D^{\ast0} D^{0}\gamma}=2.0\pm 0.6~{\rm GeV}^{-1}. This is the first determination of g_{D^*0 D⁰g}g_{D^{\ast0} D^{0}\gamma} on the lattice. We also provide a short phenomenological discussion and the comparison of our result with experiment and with the results quoted in the literature.     

Nuclear moments of neutron-rich aluminum isotopes

Ground-state magnetic-dipole moments (μ) of ^30-32Al and electric quadrupole moments (Q) of ^31,32Al have been measured with the β-NMR method using spin-polarized radioactive-isotope beams produced in projectile-fragmentation reactions. Beams of ^30-32Al were obtained by using RIKEN projectile-fragment separator RIPS after the fragmentation of ⁴⁰Ar projectiles at an energy of E = 95A MeV on a ⁹³Nb target. The obtained μ_exp[^30-32Al] and values agree well with shell-model calculations within the sd shell using the USD interaction. Also, Q_exp[³¹Al] was found to be small. Thus, we can conclude that these aluminum isotopes are located outside the island of inversion.