Numerical simulation of magnetic interactions in polycrystalline YFeO3

The magnetic behavior of polycrystalline yttrium orthoferrite was studied from the experimental and theoretical points of view. Magnetization measurements up to 170 kOe were carried out on a single-phase YFeO3 sample synthesized from heterobimetallic alkoxides. The complex interplay between weak-ferromagnetic and antiferromagnetic interactions, observed in the experimental M(H) curves, was successfully simulated by locally minimizing the magnetic energy of two interacting Fe sublattices. The resulting values of exchange field (H-E = 5590 kOe), anisotropy field (H-A = 0.5 kOe) and Dzyaloshinsky-Moriya antisymmetric field (H-D = 149 kOe) are in good agreement with previous reports on this system. (C) 2007 Elsevier B.V. All rights reserved.

Determination of controls on Holocene barrier progradation through application of OSL dating: The Ilha Comprida Barrier example, Southeastern Brazil

Barrier development during the Holocene is studied using the example of the Ilha Comprida, Southeastern Brazil. Aerial photos, facies analysis, and optically stimulated luminescence dating are used to define the barrier emergence and evolution. Optically stimulated luminescence ages and facies successions indicate that the Ilha Comprida probably began as a Holocene transgressive barrier island 6000 years ago, just before the last relative sea-level maximum. Since then the barrier has progradated through the addition of curved beach ridges. Based on beach ridge alignments, six units of growth are identified with two growth directions, transverse and longitudinal. Rates of progradation with transverse growth vary from 0.13 to 4.6 m/year. Rates of longitudinal growth to NE range from 5.2 to 30 m/year. Variation in coastal progradation rates and sediment retention during the last 6000 years is compared with climate, physiography and relative sea-level changes. The physiography, represented by pre-Cenozoic hills, is the major control on sediment retention and alternation between longitudinal and transverse growth. Climate variations, such as the Little Ice Age event, apparently control the formation of ridges types: beach ridges, foredunes, and blowouts. These results allow the use of the Ilha Comprida Barrier as an example to analyze the major controls on barriers progradation. (C) 2011 Elsevier B.V. All rights reserved.

A Direct Numerov Sixth-order Numerical Scheme to Accurately Solve the Unidimensional Poisson Equation with Dirichlet Boundary Conditions

In this article, we present an analytical direct method, based on a Numerov three-point scheme, which is sixth order accurate and has a linear execution time on the grid dimension, to solve the discrete one-dimensional Poisson equation with Dirichlet boundary conditions. Our results should improve numerical codes used mainly in self-consistent calculations in solid state physics.

Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example

Alzheimer`s disease is an ultimately fatal neurodegenerative disease, and BACE-1 has become an attractive validated target for its therapy, with more than a hundred crystal structures deposited in the PDB. In the present study, we present a new methodology that integrates ligand-based methods with structural information derived from the receptor. 128 BACE-1 inhibitors recently disclosed by GlaxoSmithKline R&D were selected specifically because the crystal structures of 9 of these compounds complexed to BACE-1, as well as five closely related analogs, have been made available. A new fragment-guided approach was designed to incorporate this wealth of structural information into a CoMFA study, and the methodology was systematically compared to other popular approaches, such as docking, for generating a molecular alignment. The influence of the partial charges calculation method was also analyzed. Several consistent and predictive models are reported, including one with r (2) = 0.88, q (2) = 0.69 and r (pred) (2) = 0.72. The models obtained with the new methodology performed consistently better than those obtained by other methodologies, particularly in terms of external predictive power. The visual analyses of the contour maps in the context of the enzyme drew attention to a number of possible opportunities for the development of analogs with improved potency. These results suggest that 3D-QSAR studies may benefit from the additional structural information added by the presented methodology.

A Robust, Fully Adaptive Hybrid Level-Set/Front-Tracking Method for Two-Phase Flows with an Accurate Surface Tension Computation

We present a variable time step, fully adaptive in space, hybrid method for the accurate simulation of incompressible two-phase flows in the presence of surface tension in two dimensions. The method is based on the hybrid level set/front-tracking approach proposed in [H. D. Ceniceros and A. M. Roma, J. Comput. Phys., 205, 391400, 2005]. Geometric, interfacial quantities are computed from front-tracking via the immersed-boundary setting while the signed distance (level set) function, which is evaluated fast and to machine precision, is used as a fluid indicator. The surface tension force is obtained by employing the mixed Eulerian/Lagrangian representation introduced in [S. Shin, S. I. Abdel-Khalik, V. Daru and D. Juric, J. Comput. Phys., 203, 493-516, 2005] whose success for greatly reducing parasitic currents has been demonstrated. The use of our accurate fluid indicator together with effective Lagrangian marker control enhance this parasitic current reduction by several orders of magnitude. To resolve accurately and efficiently sharp gradients and salient flow features we employ dynamic, adaptive mesh refinements. This spatial adaption is used in concert with a dynamic control of the distribution of the Lagrangian nodes along the fluid interface and a variable time step, linearly implicit time integration scheme. We present numerical examples designed to test the capabilities and performance of the proposed approach as well as three applications: the long-time evolution of a fluid interface undergoing Rayleigh-Taylor instability, an example of bubble ascending dynamics, and a drop impacting on a free interface whose dynamics we compare with both existing numerical and experimental data.

Triply periodic minimal surfaces which converge to the Hoffman-Wohlgemuth example

We get a continuous one-parameter new family of embedded minimal surfaces, of which the period problems are two-dimensional. Moreover, one proves that it has Scherk`s second surface and Hoffman-Wohlgemuth`s example as limit-members.