Accuracy in the experimental calorimetric study of the crystallization kinetics and predicitve transformation diagrams: Application to a Ga-Te amorphous alloy

The uncertainties inherent to experimental differential scanning calorimetric data are evaluated. A new procedure is developed to perform the kinetic analysis of continuous heating calorimetric data when the heat capacity of the sample changes during the crystallization. The accuracy of isothermal calorimetric data is analyzed in terms of the peak-to-peak noise of the calorimetric signal and base line drift typical of differential scanning calorimetry equipment. Their influence in the evaluation of the kinetic parameters is discussed. An empirical construction of the time-temperature and temperature heating rate transformation diagrams, grounded on the kinetic parameters, is presented. The method is applied to the kinetic study of the primary crystallization of Te in an amorphous alloy of nominal composition Ga20Te80, obtained by rapid solidification.

Off-axis vortices in trapped Bose-condensed gases: Angular momentum and frequency splitting

We consider noncentered vortices and their arrays in a cylindrically trapped Bose-Einstein condensate at zero temperature. We study the kinetic energy and the angular momentum per particle in the Thomas-Fermi regime and their dependence on the distance of the vortices from the center of the trap. Using a perturbative approach with respect to the velocity field of the vortices, we calculate, to first order, the frequency shift of the collective low-lying excitations due to the presence of an off-center vortex or a vortex array, and compare these results with predictions that would be obtained by the application of a simple sum-rule approach, previously found to be very successful for centered vortices. It turns out that the simple sum-rule approach fails for off-centered vortices.

Kinematic reduction of reaction-diffusion fronts with multiplicative noise. Derivation of stochastic sharp-interface equations

We study the dynamics of generic reaction-diffusion fronts, including pulses and chemical waves, in the presence of multiplicative noise. We discuss the connection between the reaction-diffusion Langevin-like field equations and the kinematic (eikonal) description in terms of a stochastic moving-boundary or sharp-interface approximation. We find that the effective noise is additive and we relate its strength to the noise parameters in the original field equations, to first order in noise strength, but including a partial resummation to all orders which captures the singular dependence on the microscopic cutoff associated with the spatial correlation of the noise. This dependence is essential for a quantitative and qualitative understanding of fluctuating fronts, affecting both scaling properties and nonuniversal quantities. Our results predict phenomena such as the shift of the transition point between the pushed and pulled regimes of front propagation, in terms of the noise parameters, and the corresponding transition to a non-Kardar-Parisi-Zhang universality class. We assess the quantitative validity of the results in several examples including equilibrium fluctuations and kinetic roughening. We also predict and observe a noise-induced pushed-pulled transition. The analytical predictions are successfully tested against rigorous results and show excellent agreement with numerical simulations of reaction-diffusion field equations with multiplicative noise.

Relevance of dynamic wetting in viscous fingering patterns

We demonstrate that wetting effects at moving contact lines have a strong impact in viscous fingering patterns. Experiments in a rotating Hele-Shaw (HS) cell, dry or prewetted, show consistent morphological differences. When the wetting fluid invades a dry region, contact angle dynamics yield a kinetic contribution to the interface pressure drop that scales with capillary number as Ca2¿3 but is significantly larger than the Park-Homsy kinetic correction. Numerical results are in very good agreement with experiments and show that standard HS equations work best for prewetted cells.

Time-dependent couplings and crossover length scales in nonequilibrium surface roughening

We show that time-dependent couplings may lead to nontrivial scaling properties of the surface fluctuations of the asymptotic regime in nonequilibrium kinetic roughening models. Three typical situations are studied. In the case of a crossover between two different rough regimes, the time-dependent coupling may result in anomalous scaling for scales above the crossover length. In a different setting, for a crossover from a rough to either a flat or damping regime, the time-dependent crossover length may conspire to produce a rough surface, although the most relevant term tends to flatten the surface. In addition, our analysis sheds light into an existing debate in the problem of spontaneous imbibition, where time-dependent couplings naturally arise in theoretical models and experiments.

Distorted-wave calculation of cross sections for inner-shell ionization by electron and positron impact

The relativistic distorted-wave Born approximation is used to calculate differential and total cross sections for inner shell ionization of neutral atoms by electron and positron impact. The target atom is described within the independent-electron approximation using the self-consistent Dirac-Fock-Slater potential. The distorting potential for the projectile is also set equal to the Dirac-Fock-Slater potential. For electrons, this guarantees orthogonality of all the orbitals involved and simplifies the calculation of exchange T-matrix elements. The interaction between the projectile and the target electrons is assumed to reduce to the instantaneous Coulomb interaction. The adopted numerical algorithm allows the calculation of differential and total cross sections for projectiles with kinetic energies ranging from the ionization threshold up to about ten times this value. Algorithm accuracy and stability are demonstrated by comparing differential cross sections calculated by our code with the distorting potential set to zero with equivalent results generated by a more robust code that uses the conventional plane-wave Born approximation. Sample calculation results are presented for ionization of K- and L-shells of various elements and compared with the available experimental data.

Magnetic hardening mechanisms in Nd-Fe-B nanocrystalline material

Microstructural and magnetic measurements of the evolution by heat treatment of initially amorphous Nd16Fe76B8 alloys prepared by melt spinning are presented. Evidence of magnetic hardening above a threshold temperature induced by magnetic isolation of the Nd2Fe14B grains is provided. A thermodynamic and kinetic explanation of local melting of the intergranular nanostructured Nd¿rich eutectic phase at temperatures below 900 K based on capillary effects is presented. A subsequent Ostwald ripening process moves Nd to wet intimately the hard magnetic grains, becoming, on cooling, a real paramagnetic isolating thin film (~2.5 nm). By using a simple analogy, it is shown that the switching magnetization field in a single¿domain crystal can be drastically affected through the exchange coupling to neighboring grains with different orientation of the easy axis. This effect should be important enough to reinforce the coercive field of polycrystalline hard magnetic materials and explains the observed enhancement from 0.9 to 1.9 T.

The characteristics of gait in Charcot-Marie-Tooth disease types I and II.

Certain typical gait characteristics such as foot-drop and foot supination are well described in Charcot-Marie-Tooth disease. These are directly related to the primary disease and due to the weakness of ankle dorsiflexors and everters characteristic of this hereditary neuropathy. We analysed 16 subjects aged 8-52 years old (11 with type I, 5 with type II Charcot-Marie-Tooth disease) using three-dimensional gait analysis and identified kinematic features previously unreported. These patients showed a combination of tight tendo achillei, foot-drop, failure of plantar flexion and increased foot supination, but also presented with excessive internal rotation of the knee and/or tibia, knee hyperextension in stance, excessive external rotation at the hips and decreased hip adduction in stance (typical of a broad based gait). These proximal features could have been an adaptation to or consequence of the disrupted ankle and foot biomechanics, however a direct relation to the neuropathy is also possible since sub-normal muscle power was observed at the proximal levels in most subjects on both manual testing and kinetic analysis. Gait analysis is a useful tool in defining the characteristic gait of patients with Charcot-Marie-Tooth disease.

Elastic scattering of fast electrons and positrons by atoms

Elastic scattering of relativistic electrons and positrons by atoms is considered in the framework of the static field approximation. The scattering field is expressed as a sum of Yukawa terms to allow the use of various approximations. Accurate phase shifts have been computed by combining Bühring¿s power-series method with the WKB and Born approximations. This combined procedure allows the evaluation of differential cross sections for kinetic energies up to several tens of MeV. Numerical results are used to analyze the validity of several approximate methods, namely the first- and second-order Born approximations and the screened Mott formula, which are frequently adopted as the basis of multiple scattering theories and Monte Carlo simulations of electron and positron transport.

n=1/4 domain-growth universality class: Crossover to the n=1/2 class

The kinetic domain-growth exponent is studied by Monte Carlo simulation as a function of temperature for a nonconserved order-parameter model. In the limit of zero temperature, the model belongs to the n=(1/4 slow-growth unversality class. This is indicative of a temporal pinning in the domain-boundary network of mixed-, zero-, and finite-curvature boundaries. At finite temperature the growth kinetics is found to cross over to the Allen-Cahn exponent n=(1/2. We obtain that the pinning time of the zero-curvature boundary decreases rapidly with increasing temperature.

Soil losses from typic cambisols and red latosol as related to three erosive rainfall patterns

Rainfall erosivity is one of the main factors related to water erosion in the tropics. This work focused on relating soil loss from a typic dystrophic Tb Haplic Cambisol (CXbd) and a typic dystrophic Red Latosol (LVdf) to different patterns of natural erosive rainfall. The experimental plots of approximately 26 m² (3 x 8.67 m) consisted of a CXbd area with a 0.15 m m-1 slope and a LVdf area with 0.12 m m-1 slope, both delimited by galvanized plates. Drainpipes were installed at the lower part of these plots to collect runoff, interconnected with a Geib or multislot divisor. To calculate erosivity (EI30), rainfall data, recorded continuously at a weather station in Lavras, were used. The data of erosive rainfall events were measured (10 mm precipitation intervals, accuracy 0.2 mm, 24 h period, 20 min intervals), characterized as rainfall events with more than 10 mm precipitation, maximum intensity > 24 mm h-1 within 15 min, or kinetic energy > 3.6 MJ, which were used in this study to calculate the rainfall erosivity parameter, were classified according to the moment of peak precipitation intensity in advanced, intermediate and delayed patterns. Among the 139 erosive rainfall events with CXbd soil loss, 60 % were attributed to the advanced pattern, with a loss of 415.9 Mg ha-1, and total losses of 776.0 Mg ha-1. As for the LVdf, of the 93 erosive rainfall events with soil loss, 58 % were listed in the advanced pattern, with 37.8 Mg ha-1 soil loss and 50.9 Mg ha-1 of total soil loss. The greatest soil losses were observed in the advanced rain pattern, especially for the CXbd. From the Cambisol, the soil loss per rainfall event was greatest for the advanced pattern, being influenced by the low soil permeability.

Erosivity of rainfall in Lages, Santa Catarina, Brazil

The erosive capacity of rainfall can be expressed by an index and knowing it allows recommendation of soil management and conservation practices to reduce water erosion. The objective of this study was to calculate various indices of rainfall erosivity in Lages, Santa Catarina, Brazil, identify the best one, and discover its temporal distribution. The study was conducted at the Center of Agricultural and Veterinary Sciences, Lages, Santa Catarina, using daily rainfall charts from 1989 to 2012. Using the computer program Chuveros , 107 erosivity indices were obtained, which were based on maximum intensity in 5, 10, 15, 20, 25, 30, 35, 40, 45, 50, 55, 60, 70, 80, 90, 100, 110, 120, 135, 150, 165, 180, 210, and 240 min of duration and on the combination of these intensities with the kinetic energy obtained by the equations of Brown & Foster, Wagner & Massambani, and Wischmeier & Smith. The indices of the time period from 1993 to 2012 were correlated with the respective soil losses from the standard plot of the Universal Soil Loss Equation (USLE) in order to select the erosivity index for the region. Erosive rainfall accounted for 83 % of the mean annual total volume of 1,533 mm. The erosivity index (R factor) of rainfall recommended for Lages is the EI30, whose mean annual value is 5,033 MJ mm ha-1 h-1, and of this value, 66 % occurs from September to February. Mean annual erosivity has a return period estimated at two years with a 50 % probability of occurrence.

Molecular dynamics study of the longitudinal modes in disparate-mass binaryliquid mixtures.

A series of molecular dynamics simulations of simple liquid binary mixtures of soft spheres with disparate-mass particles were carried out to investigate the origin of the marked differences between the dynamic structure factors of some liquid binary mixtures such as the Li0.7Mg0.3 and Li0.8Pb0.2 alloys. It is shown that the facility for observing peaks associated with fast-propagating modes in the partial Li-Li dynamic structure factor of Li0.8Pb0.2 should be mainly attributed to the structure of this alloy, which is characterized by an incipient ABAB ordering as found in molten salts. The longitudinal dispersion relations at intermediate wave vectors obtained from the longitudinal current spectra are very similar for the two alloys and reflect the existence of both fast-and slow-propagating modes of kinetic character associated with light and heavy particles, respectively. The influence of the hardness of the repulsive potential cores as well as the composition of the mixture on the longitudinal collective modes is also discussed.

Lack of Enantioselectivity in the SULT1A3-catalyzed Sulfoconjugation of Normetanephrine Enantiomers: An In Vitro and Computational Study.

(1R)-Normetanephrine is the natural stereoisomeric substrate for sulfotransferase 1A3 (SULT1A3)-catalyzed sulfonation. Nothing appears known on the enantioselectivity of the reaction despite its potential significance in the metabolism of adrenergic amines and in clinical biochemistry. We confronted the kinetic parameters of the sulfoconjugation of synthetic (1R)-normetanephrine and (1S)-normetanephrine by recombinant human SULT1A3 to a docking model of each normetanephrine enantiomer with SULT1A3 and the 3'-phosphoadenosine-5'-phosphosulfate cofactor on the basis of molecular modeling and molecular dynamics simulations of the stability of the complexes. The K(M) , V(max) , and k(cat) values for the sulfonation of (1R)-normetanephrine, (1S)-normetanephrine, and racemic normetanephrine were similar. In silico models were consistent with these findings as they showed that the binding modes of the two enantiomers were almost identical. In conclusion, SULT1A3 is not substrate-enantioselective toward normetanephrine, an unexpected finding explainable by a mutual adaptability between the ligands and SULT1A3 through an "induced-fit model" in the catalytic pocket. Chirality, 00:000-000, 2012.© 2012 Wiley Periodicals, Inc.