Verification of a mixed high-order accurate DNS code for laminar turbulent transition by the method of manufactured solutions

This paper presents results on a verification test of a Direct Numerical Simulation code of mixed high-order of accuracy using the method of manufactured solutions (MMS). This test is based on the formulation of an analytical solution for the Navier-Stokes equations modified by the addition of a source term. The present numerical code was aimed at simulating the temporal evolution of instability waves in a plane Poiseuille flow. The governing equations were solved in a vorticity-velocity formulation for a two-dimensional incompressible flow. The code employed two different numerical schemes. One used mixed high-order compact and non-compact finite-differences from fourth-order to sixth-order of accuracy. The other scheme used spectral methods instead of finite-difference methods for the streamwise direction, which was periodic. In the present test, particular attention was paid to the boundary conditions of the physical problem of interest. Indeed, the verification procedure using MMS can be more demanding than the often used comparison with Linear Stability Theory. That is particularly because in the latter test no attention is paid to the nonlinear terms. For the present verification test, it was possible to manufacture an analytical solution that reproduced some aspects of an instability wave in a nonlinear stage. Although the results of the verification by MMS for this mixed-order numerical scheme had to be interpreted with care, the test was very useful as it gave confidence that the code was free of programming errors. Copyright (C) 2009 John Wiley & Sons, Ltd.

Using bifurcations in the determination of lock-in ranges for third-order phase-locked loops

Transmission and switching in digital telecommunication networks require distribution of precise time signals among the nodes. Commercial systems usually adopt a master-slave (MS) clock distribution strategy building slave nodes with phase-locked loop (PLL) circuits. PLLs are responsible for synchronizing their local oscillations with signals from master nodes, providing reliable clocks in all nodes. The dynamics of a PLL is described by an ordinary nonlinear differential equation, with order one plus the order of its internal linear low-pass filter. Second-order loops are commonly used because their synchronous state is asymptotically stable and the lock-in range and design parameters are expressed by a linear equivalent system [Gardner FM. Phaselock techniques. New York: John Wiley & Sons: 1979]. In spite of being simple and robust, second-order PLLs frequently present double-frequency terms in PD output and it is very difficult to adapt a first-order filter in order to cut off these components [Piqueira JRC, Monteiro LHA. Considering second-harmonic terms in the operation of the phase detector for second order phase-locked loop. IEEE Trans Circuits Syst [2003;50(6):805-9; Piqueira JRC, Monteiro LHA. All-pole phase-locked loops: calculating lock-in range by using Evan`s root-locus. Int J Control 2006;79(7):822-9]. Consequently, higher-order filters are used, resulting in nonlinear loops with order greater than 2. Such systems, due to high order and nonlinear terms, depending on parameters combinations, can present some undesirable behaviors, resulting from bifurcations, as error oscillation and chaos, decreasing synchronization ranges. In this work, we consider a second-order Sallen-Key loop filter [van Valkenburg ME. Analog filter design. New York: Holt, Rinehart & Winston; 1982] implying a third order PLL The resulting lock-in range of the third-order PLL is determined by two bifurcation conditions: a saddle-node and a Hopf. (C) 2008 Elsevier B.V. All rights reserved.

Micronutrient dynamics in the forest biomass in succession stages of a seasonal deciduous forest, RS, Brazil

There is a great need of research to assess the behavior of micronutrients in natural forests of southern Brazil. Do to this need, the objective of this work was to study the levels and amounts of micronutrients in forest above ground biomass of the forest, in a comparative way, in two secondary succession stages (SSS) in a Seasonal Deciduous Forest in Rio Grande do Sul, Brazil. The SSS had enjoyed 35 and 55 years of regeneration since the end of agricultural use, respectively for initial secondary forest (ISF) and late secondary forest (LSF). The above-ground biomass was collected and separated into vegetative strata and these in fractions, thereafter chemically analyzed for the levels of B, Fe, Zn, Mn and Cu. Leaf fractions of arboreal, shrubs and herbaceous strata showed the highest levels for most nutrients. Only the levels of iron and manganese were higher in the bark fraction, for both sucession stages. In the LSF, the herbaceous stratum also showed high levels of Fe. The average levels of micronutrients showed differences between the two sucession stages only in relation to Fe and Mn, with higher levels in LSF biomass. The amount of nutrients stored was always higher in LSF, because of the largest biomass and the higher levels of Fe and Mn in the biomass of this SSS. The quantitative order of nutrient storage in biomass was Fe> Mn> Zn> B> Cu.

Molecular dynamics, flexible docking, virtual screening, ADMET predictions, and molecular interaction field studies to design novel potential MAO-B inhibitors

Monoamine oxidase is a flavoenzyme bound to the mitochondrial outer membranes of the cells, which is responsible for the oxidative deamination of neurotransmitter and dietary amines. It has two distinct isozymic forms, designated MAO-A and MAO-B, each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant, Parkinson`s disease, and neuroprotective drugs. Elucidation of the x-ray crystallographic structure of MAO-B has opened the way for the molecular modeling studies. In this work we have used molecular modeling, density functional theory with correlation, virtual screening, flexible docking, molecular dynamics, ADMET predictions, and molecular interaction field studies in order to design new molecules with potential higher selectivity and enzymatic inhibitory activity over MAO-B.

Subcycling first- and second-order generalizations of the trapezoidal rule

Subcycling algorithms which employ multiple timesteps have been previously proposed for explicit direct integration of first- and second-order systems of equations arising in finite element analysis, as well as for integration using explicit/implicit partitions of a model. The author has recently extended this work to implicit/implicit multi-timestep partitions of both first- and second-order systems. In this paper, improved algorithms for multi-timestep implicit integration are introduced, that overcome some weaknesses of those proposed previously. In particular, in the second-order case, improved stability is obtained. Some of the energy conservation properties of the Newmark family of algorithms are shown to be preserved in the new multi-timestep extensions of the Newmark method. In the first-order case, the generalized trapezoidal rule is extended to multiple timesteps, in a simple way that permits an implicit/implicit partition. Explicit special cases of the present algorithms exist. These are compared to algorithms proposed previously. (C) 1998 John Wiley & Sons, Ltd.

Heterogeneity, saving-investment dynamics and capital mobility in Latin America

The purpose of this paper is to analyze the dynamics of national saving-investment relationship in order to determine the degree of capital mobility in 12 Latin American countries. The analytically relevant correlation is the short-term one, defined as that between changes in saving and investment. Of special interest is the speed at which variables return to the long run equilibrium relationship, which is interpreted as being negatively related to the degree of capital mobility. The long run correlation, in turn, captures the coefficient implied by the solvency constraint. We find that heterogeneity and cross-section dependence completely change the estimation of the long run coefficient. Besides we obtain a more precise short run coefficient estimate compared to the existent estimates in the literature. There is evidence of an intermediate degree of capital mobility, and the coefficients are extremely stable over time.

Thermal Characteristics of Polybia scutellaris Nests (Hymenoptera: Vespidae) Using Computational Fluid Dynamics: A Possible Adaptation to Tropical Climates

Polybia scutellaris constructs huge nests characterized by numerous spinal projections on the surface. We investigated the thermal characteristics of P scutellaris nests in order to determine whether their nest temperature is homeothermically maintained and whether the spines play a role in the thermoregulation of the nests. In order to examine these hypotheses, we measured the nest temperature in a active nest and in an abandoned nest. The temperature in the active nest was almost stable at 27 degrees C, whereas that of the abandoned nest varied with changes in the ambient temperature, suggesting that nest temperature was maintained by the thermogenesis of colony individuals. In order to predict the thermal properties of the spines, a numerical simulation was employed. To construct a 3D-model of a P scutellaris nest, the nest architecture was simplified into an outer envelope and the surface spines, for both of which the initial temperature was set at 27 degrees C. The physical properties of the simulated nest were regarded to be those of wood since the nest of this species is constructed from plant materials. When the model was exposed to cool air (12 degrees C), the temperature was lower in the models with more spines. On the other hand, when the nest was heated (42 degrees C), the temperature increase was smaller in models with more spines. It is suggested that the spines act as a heat radiator, not as an insulator, against the changes in ambient temperature.

Approximate controllability of second-order distributed implicit functional systems

In this paper we study the approximate controllability of control systems with states and controls in Hilbert spaces, and described by a second-order semilinear abstract functional differential equation with infinite delay. Initially we establish a characterization for the approximate controllability of a second-order abstract linear system and, in the last section, we compare the approximate controllability of a semilinear abstract functional system with the approximate controllability of the associated linear system. (C) 2008 Elsevier Ltd. All rights reserved.

Two-dimensional approximation for tidal dynamics in coastal aquifers: Capillarity correction

Most previous investigations on tide-induced watertable fluctuations in coastal aquifers have been based on one-dimensional models that describe the processes in the cross-shore direction alone, assuming negligible along-shore variability. A recent study proposed a two-dimensional approximation for tide-induced watertable fluctuations that took into account coastline variations. Here, we further develop this approximation in two ways, by extending the approximation to second order and by taking into account capillary effects. Our results demonstrate that both effects can markedly influence watertable fluctuations. In particular, with the first-order approximation, the local damping rate of the tidal signal could be subject to sizable errors.

NMR structure and backbone dynamics of a concatemer of epidermal growth factor homology modules of the human low-density lipoprotein receptor

The ligand-binding region of the low-density lipoprotein (LDL) receptor is formed by seven N-terminal, imperfect, cysteine-rich (LB) modules. This segment is followed by an epidermal growth factor precursor homology domain with two N-terminal, tandem, EGF-like modules that are thought to participate in LDL binding and recycling of the endocytosed receptor to the cell surface. EGF-A and the concatemer, EGF-AB, of these modules were expressed in Escherichia coli. Correct protein folding of EGF-A and the concatemer EGF-AB was achieved in the presence or absence of calcium ions, in contrast to the LB modules, which require them for correct folding. Homonuclear and heteronuclear H-1-N-15 NMR spectroscopy at 17.6 T was used to determine the three-dimensional structure of the concatemer. Both modules are formed by two pairs of short, anti-parallel beta -strands. In the concatemer, these modules have a fixed relative orientation, stabilized by calcium ion-binding and hydrophobic interactions at the interface. N-15 longitudinal and transverse relaxation rates, and {H-1}-N-15 heteronuclear NOEs were used to derive a model-free description of the backbone dynamics of the molecule. The concatemer appears relatively rigid, particularly near the calcium ion-binding site at the module interface, with an average generalized order parameter of 0.85 +/- 0.11. Some mutations causing familial hypercholesterolemia may now be rationalized. Mutations of D41, D43 and E44 in the EGF-B calcium ion-binding region may affect the stability of the linker and thus the orientation of the tandem modules. The diminutive core also provides little structural stabilization, necessitating the presence of disulfide bonds. The structure and dynamics of EGF-AB contrast with the N-terminal LB modules, which require calcium ions both for folding to form the correct disulfide connectivities and for maintenance of the folded structure, and are connected by highly mobile linking peptides. (C) 2001 Academic Press.

Nutrient dynamics in Queensland savannas: Implications for the sustainability of land clearing for pasture production

Eucalyptus savannas on low nutrient soils are being extensively cleared in Queensland. In this paper we provide background information relevant to understanding nutrient (particularly nitrogen) dynamics in sub/tropical savanna, and review the available evidence relevant to understanding the potential impact of clearing Eucalyptus savanna on nutrient relations. The limited evidence presently available can be used to argue for the extreme positions that: (i) woody vegetation competes with grasses Cor resources. and tree/shrub clearing improves pasture production, (ii) woody vegetation benefits pasture production. At present, the lack of fundamental knowledge about Australian savanna nutrient relations makes accurate predictions about medium- and long-term effects of clearing on nutrient relations in low nutrient savannas difficult. The future of cleared savannas will differ if herbaceous species maintain all functions that woody vegetation has previously held, or if woody species have functions distinct from those of herbaceous vegetation. Research suggests that savanna soils are susceptible to nitrate leaching, and that trees improve the nutrient status of savanna soils in some situations. The nitrogen capital of cleared savanna is at risk if mobile ions are not captured efficiently by the vegetation. and nitrogen input via N-2 fixation from vegetation and microbiotic crusts is reduced. In order to predict clearing effects on savanna nutrient relations, research should be directed to answering (i) how open or closed nutrient cycles are in natural and cleared savanna, (ii) which functions are performed by savanna constituents such as woody and herbaceous vegetation, native and exotic plant species. termites, and microbiotic 7 crusts in relation to nutrient cycles. In the absence of detailed knowledge about savanna functioning, clearing carries the risk of promoting continuous nutrient depiction.

A partial velocity approach to subcycling structural dynamics

Subcycling, or the use of different timesteps at different nodes, can be an effective way of improving the computational efficiency of explicit transient dynamic structural solutions. The method that has been most widely adopted uses a nodal partition. extending the central difference method, in which small timestep updates are performed interpolating on the displacement at neighbouring large timestep nodes. This approach leads to narrow bands of unstable timesteps or statistical stability. It also can be in error due to lack of momentum conservation on the timestep interface. The author has previously proposed energy conserving algorithms that avoid the first problem of statistical stability. However, these sacrifice accuracy to achieve stability. An approach to conserve momentum on an element interface by adding partial velocities is considered here. Applied to extend the central difference method. this approach is simple. and has accuracy advantages. The method can be programmed by summing impulses of internal forces, evaluated using local element timesteps, in order to predict a velocity change at a node. However, it is still only statistically stable, so an adaptive timestep size is needed to monitor accuracy and to be adjusted if necessary. By replacing the central difference method with the explicit generalized alpha method. it is possible to gain stability by dissipating the high frequency response that leads to stability problems. However. coding the algorithm is less elegant, as the response depends on previous partial accelerations. Extension to implicit integration, is shown to be impractical due to the neglect of remote effects of internal forces acting across a timestep interface. (C) 2002 Elsevier Science B.V. All rights reserved.

A DC-DC Step-Up mu-Power Converter for Energy Harvesting Applications, Using Maximum Power PointTracking, Based on Fractional Open Circuit Voltage

A DC-DC step-up micro power converter for solar energy harvesting applications is presented. The circuit is based on a switched-capacitorvoltage tripler architecture with MOSFET capacitors, which results in an, area approximately eight times smaller than using MiM capacitors for the 0.131mu m CMOS technology. In order to compensate for the loss of efficiency, due to the larger parasitic capacitances, a charge reutilization scheme is employed. The circuit is self-clocked, using a phase controller designed specifically to work with an amorphous silicon solar cell, in order to obtain themaximum available power from the cell. This will be done by tracking its maximum power point (MPPT) using the fractional open circuit voltage method. Electrical simulations of the circuit, together with an equivalent electrical model of an amorphous silicon solar cell, show that the circuit can deliver apower of 1132 mu W to the load, corresponding to a maximum efficiency of 66.81%.

Observability of nonlinear fractional dynamical systems

We study the observability of linear and nonlinear fractional differential systems of order 0 < α < 1 by using the Mittag-Leffler matrix function and the application of Banach’s contraction mapping theorem. Several examples illustrate the concepts.

Ligand-Induced structural changes in TEM‑1 probed by molecular dynamics and relative binding free energy calculations

The TEM family of enzymes has had a crucial impact on the pharmaceutical industry due to their important role in antibiotic resistance. Even with the latest technologies in structural biology and genomics, no 3D structure of a TEM- 1/antibiotic complex is known previous to acylation. Therefore, the comprehension of their capability in acylate antibiotics is based on the protein macromolecular structure uncomplexed. In this work, molecular docking, molecular dynamic simulations, and relative free energy calculations were applied in order to get a comprehensive and thorough analysis of TEM-1/ampicillin and TEM-1/amoxicillin complexes. We described the complexes and analyzed the effect of ligand binding on the overall structure. We clearly demonstrate that the key residues involved in the stability of the ligand (hot-spots) vary with the nature of the ligand. Structural effects such as (i) the distances between interfacial residues (Ser70−Oγ and Lys73−Nζ, Lys73−Nζ and Ser130−Oγ, and Ser70−Oγ−Ser130−Oγ), (ii) side chain rotamer variation (Tyr105 and Glu240), and (iii) the presence of conserved waters can be also influenced by ligand binding. This study supports the hypothesis that TEM-1 suffers structural modifications upon ligand binding.