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Time-dependent
Terms modified by Time-dependent Selected AbstractsTime-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solutionINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2010Roberto Improta Abstract In this contribution we discuss the most significant benefits and drawbacks of the alternative time-independent (TI) and time-dependent (TD) approaches to the calculation of absorption spectra of molecules in solutions. Eigenstate-free TD methods are in principle the most suitable route to face with the calculation of optical spectra in nonadiabatic systems, most of all in presence of conical intersections easily accessible from the Franck,Condon region. However, here we show that, in selected cases, a combined strategy that adopts TD methods to assess the impact of nonadiabatic couplings on the spectrum and subsequently applies TI methods to include all the degrees of freedom can reveal very convenient. Such a combined TD/TI strategy has been applied to the calculation of the spectrum of Uracil and 5Fluoro-Uracil in acetonitrile. TD studies on reduced dimensionality diabatic models indicate that nonadiabatic effects are moderate and are not the main origin of the diffuse spectral shapes observed in experiments. Subsequent full-coordinate TI calculations allow assigning this feature to intrinsic characteristics of a ,,* excitation of a small molecular ring structure. This latter introduces remarkable deformation in all the ring structure thus inducing a FC activity in many molecular normal modes both due to displacements of the equilibrium structures and to Duschinsky mixings of the normal coordinates. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] Electrothermal Model Evaluation of Grain Size and Disorder Effects on Pulsed Voltage Response of Microstructured ZnO VaristorsJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 4 2008Guogang Zhao Time-dependent, two-dimensional, electrothermal simulations based on random Voronoi networks have been developed to study the internal heating, current distributions and breakdown effects in ZnO varistors in response to high-voltage pulsing. The simulations allow for dynamic predictions of internal failures and to track the progression of hot-spots and thermal stresses. The focus is on internal grain-size variations and relative disorder including micropores. Our results predict that parameters such as the hold-off voltage, internal temperature, and average dissipated energy density would be higher with more uniform grains. This uniformity is also predicted to produce lower thermal stresses and to allow for the application of longer duration pulses. It is shown that the principal failure mechanism arises from internal localized melting, while thermal stresses are well below the thresholds for cracking. Finally, detrimental effects of micropores have been quantified and shown to be in agreement with experimental trends. [source] Unsteady exact solutions of the flow equations for three-dimensional spherical atmospheresTHE QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY, Issue 635 2008A. Staniforth Abstract Time-dependent, closed-form solutions of the 3D Euler equations describing motion relative to a uniformly rotating coordinate frame are derived. The spherical geopotential approximation is applied but not the shallow-atmosphere and hydrostatic approximations. The solutions correspond to cyclostrophically and hydrostatically balanced vortices that are steady in inertial space and whose symmetry axes do not coincide with the rotation axis of the coordinate frame. The inertial-frame flow velocities are readily transformed to a precisely spherical rotating coordinate system in which the 3D Euler equations contain centrifugal as well as Coriolis terms. In this form the solutions may be used to test numerical models formulated in spherical coordinates under the spherical geopotential approximation, so long as the centrifugal terms are explicitly included as forcing terms. The development is repeated for the hydrostatic and non-hydrostatic primitive equations (with the shallow-atmosphere approximation) and for the shallow-water equations. In the latter case, the required explicit centrifugal force may be provided by a zonally symmetric addition to the free surface height, with an identically equal orographic elevation to ensure conservation of mass. The solutions are then identical to the unsteady shallow-water solutions of Läuter et al. that inspired this study. ©Crown Copyright 2008. Reproduced with the permission of the Controller of HMSO and the Queen's Printer for Scotland. Published by John Wiley & Sons, Ltd. [source] Gelifluction: viscous flow or plastic creep?EARTH SURFACE PROCESSES AND LANDFORMS, Issue 12 2003Charles Harris Abstract This paper reports results from two scaled centrifuge modelling experiments, designed to simulate thaw-related geli,uction. A planar 12° prototype slope was modelled in each experiment, using the same natural ,ne sandy silt soil. However two different scales were used. In Experiment 1, the model scale was 1/10, tested in the centrifuge at 10 gravities (g) and in Experiment 2, the scale was 1/30, tested at 30 g. Centrifuge scaling laws indicate that the time scaling factor for thaw consolidation between model and prototype is N2, where N is the number of gravities under which the model was tested. However, the equivalent time scaling for viscous ,ow is 1/1. If geli,uction is a viscosity-controlled ,ow process, scaling con,icts will therefore arise during centrifuge modelling of thawing slopes, and rates of displacement will not scale accurately to the prototype. If, however, no such scaling con,icts are observed, we may conclude that geli,uction is not controlled by viscosity, but rather by elasto-plastic soil deformation in which frictional shear strength depends on effective stress, itself a function of the thaw consolidation process. Models were saturated, consolidated and frozen from the surface downwards on the laboratory ,oor. The frozen models were then placed in the geotechnical centrifuge and thawed from the surface down. Each model was subjected to four freeze,thaw cycles. Soil temperatures and pore water pressures were monitored, and frost heave, thaw settlement and downslope displacements measured. Pore water pressures, displacement rates and displacement pro,les re,ecting accumulated shear strain, were all similar at the two model scales and volumetric soil transport per freeze,thaw cycle, when scaled to prototype, were virtually identical. Displacement rates and pro,les were also similar to those observed in earlier full-scale laboratory ,oor experiments. It is concluded therefore that the modelled geli,uction was not a time-dependent viscosity-controlled ,ow phenomenon, but rather elasto-plastic in nature. A ,rst approximation ,,ow' law is proposed, based on the ,Cam Clay' constitutive model for soils. Copyright © 2003 John Wiley & Sons, Ltd. [source] Diffusion of strongly sorbed solutes in soil: a dual-porosity model allowing for slow access to sorption sites and time-dependent sorption reactionsEUROPEAN JOURNAL OF SOIL SCIENCE, Issue 1 2010M. Ptashnyk We use homogenization techniques to derive a dual (or double) porosity model of solute diffusion and reaction in soil, allowing for slow access to sorption sites within micro-aggregates and time-dependent sorption reactions. We give a means for determining the conditions in which micro-scale concentration gradients affect macro-scale gradients and fluxes. We present equations for a unit volume of soil represented as a series of uniformly-spaced, porous spherical particles, containing and surrounded by solution through which solutes diffuse. The methods we use can, in principle, be applied to more complex geometries. We compare the model's predictions with those of the equivalent single porosity model for commonly used boundary conditions. We show that failure to allow for slow access to reaction sites can lead to seriously erroneous results. Slow access has the effect of decreasing the sorption of solute into soil from a source or desorption from soil to a sink. As a result of slow access, the diffusion coefficients of strongly-sorbed solutes measured at the macro-scale will be time-dependent and will depend on the method of measurement. We also show that slow access is more often likely to limit macro-scale diffusion than rates of slow chemical reactions per se. In principle, the unimportance of slow reactions except at periods longer than several weeks of diffusion simplifies modelling because, if slow access is correctly allowed for, sorption can be described with equilibrium relations with an understanding of speciation and rapid sorption-desorption reactions. [source] Potency and selectivity of inhibition of cathepsin K, L and S by their respective propeptidesFEBS JOURNAL, Issue 20 2000Jocelyne Guay The prodomains of several cysteine proteases of the papain family have been shown to be potent inhibitors of their parent enzymes. An increased interest in cysteine proteases inhibitors has been generated with potential therapeutic targets such as cathepsin K for osteoporosis and cathepsin S for immune modulation. The propeptides of cathepsin S, L and K were expressed as glutathione S -transferase-fusion proteins in Escherichia coli. The proteins were purified on glutathione affinity columns and the glutathione S -transferase was removed by thrombin cleavage. All three propeptides were tested for inhibitor potency and found to be selective within the cathepsin L subfamily (cathepsins K, L and S) compared with cathepsin B or papain. Inhibition of cathepsin K by either procathepsin K, L or S was time-dependent and occurred by an apparent one-step mechanism. The cathepsin K propeptide had a Ki of 3.6,6.3 nm for each of the three cathepsins K, L and S. The cathepsin L propeptide was at least a 240-fold selective inhibitor of cathepsin K (Ki = 0.27 nm) and cathepsin L (Ki = 0.12 nm) compared with cathepsin S (Ki = 65 nm). Interestingly, the cathepsin S propeptide was more selective for inhibition of cathepsin L (Ki = 0.46 nm) than cathepsin S (Ki = 7.6 nm) itself or cathepsin K (Ki = 7.0 nm). This is in sharp contrast to previously published data demonstrating that the cathepsin S propeptide is equipotent for inhibition of human cathepsin S and rat and paramecium cathepsin L [Maubach, G., Schilling, K., Rommerskirch, W., Wenz, I., Schultz, J.E., Weber, E. & Wiederanders, B. (1997), Eur J. Biochem. 250, 745,750]. These results demonstrate that limited selectivity of inhibition can be measured for the procathepsins K, L and S vs. the parent enzymes, but selective inhibition vs. cathepsin B and papain was obtained. [source] Phosphorylation of phosphodiesterase-5 by cyclic nucleotide-dependent protein kinase alters its catalytic and allosteric cGMP-binding activitiesFEBS JOURNAL, Issue 9 2000Jackie D. Corbin In addition to its cGMP-selective catalytic site, cGMP-binding cGMP-specific phosphodiesterase (PDE5) contains two allosteric cGMP-binding sites and at least one phosphorylation site (Ser92) on each subunit [Thomas, M.K., Francis, S.H. & Corbin, J.D. (1990) J. Biol. Chem.265, 14971,14978]. In the present study, prior incubation of recombinant bovine PDE5 with a phosphorylation reaction mixture [cGMP-dependent protein kinase (PKG) or catalytic subunit of cAMP-dependent protein kinase (PKA), MgATP, cGMP, 3-isobutyl-1-methylxanthine], shown earlier to produce Ser92 phosphorylation, caused a 50,70% increase in enzyme activity and also increased the affinity of cGMP binding to the allosteric cGMP-binding sites. Both effects were associated with increases in its phosphate content up to 0.6 mol per PDE5 subunit. Omission of any one of the preincubation components caused loss of stimulation of catalytic activity. Addition of the phosphorylation reaction mixture to a crude bovine lung extract, which contains PDE5, also produced a significant increase in cGMP PDE catalytic activity. The increase in recombinant PDE5 catalytic activity brought about by phosphorylation was time-dependent and was obtained with 0.2,0.5 ,m PKG subunit, which is approximately the cellular level of this enzyme in vascular smooth muscle. Significantly greater stimulation was observed using cGMP substrate concentrations below the Km value for PDE5, although stimulation was also seen at high cGMP concentrations. Considerably higher concentration of the catalytic subunit of PKA than of PKG was required for activation. There was no detectable difference between phosphorylated and unphosphorylated PDE5 in median inhibitory concentration for the PDE5 inhibitors, sildenafil, or zaprinast 3-isobutyl-1-methylxanthine. Phosphorylation reduced the cGMP concentration required for half-maximum binding to the allosteric cGMP-binding sites from 0.13 to 0.03 ,m. The mechanism by which phosphorylation of PDE5 by PKG could be involved in physiological negative-feedback regulation of cGMP levels is discussed. [source] Morphine-like substance in leech gangliaFEBS JOURNAL, Issue 8 2000Evidence, immune modulation Binding experiments followed by measurement of nitric oxide release revealed an opiate alkaloid high affinity receptor with no affinity to opioids, representing a new µ-subtype receptor in the brain of the leech Theromyzon tessulatum. In addition, evidence of morphine-like substances was found in immunocytochemical studies and HPLC coupled to electrochemical detection (500 mV and 0.02 Hz). Based on previous evidence of the involvement of morphine as an immune response inhibitor, we demonstrate that in leech ganglia injection of lipopolysaccharide (LPS; a potent immunostimulatory agent derived from bacteria) provoked an increase in the level of ganglionic morphine-like substances after a prolonged latency period of 24 h (from 2.4 ± 1.1 pmol per ganglion to 78 ± 12.3 pmol per ganglion; P < 0.005; LPS injected 1 µg·mL,1); this effect is both concentration- and time-dependent. Finally, we have demonstrated that morphine, after binding to its own receptor, inhibits leech immunocyte activation through adenylate cyclase inhibition and nitric oxide release. This report confirms that morphine is an evolutionarily stable potent immunomodulator. [source] Expression and regulation of alkaline phosphatases in human breast cancer MCF-7 cellsFEBS JOURNAL, Issue 5 2000Lai-Chen Tsai The effect of retinoic acid and dexamethasone on alkaline phosphatase (AP) expression was investigated in human breast cancer MCF-7 cells. Cellular AP activity was induced significantly by retinoic acid or dexamethasone in a time-dependent and dose-dependent fashion. A marked synergistic induction of AP activity was observed when the cells were incubated with both agents simultaneously. Two AP isozymes, tissue-nonspecific (TNAP) and intestinal (IAP), were shown to be expressed in MCF-7 cells as confirmed by the differential rate of thermal inactivation of these isozymes and RT-PCR. Based on the two-isozyme thermal-inactivation model, the specific activities for TNAP and IAP in each sample were analyzed. TNAP activity was induced only by retinoic acid and IAP activity was induced only by dexamethasone. Whereas dexamethasone conferred no significant effect on TNAP activity, retinoic acid was shown to inhibit IAP activity by , 50%. Interestingly, TNAP was found to be the only isozyme activity superinduced when the cells were costimulated with retinoic acid and dexamethasone. Northern blot and RT-PCR analysis were then used to demonstrate that the steady-state TNAP mRNA level was also superinduced, which indicates that the superinduction is regulated at the transcriptional or post-transcriptional levels. In the presence of the glucocorticoid receptor antagonist RU486, the dexamethasone-mediated induction of IAP activity was blocked completely as expected. However, the ability of RU486 to antagonize the action of glucocorticoid was greatly compromised in dexamethasone-mediated superinduction of TNAP activity. Furthermore, in the presence of retinoic acid, RU486 behaved as an agonist, and conferred superinduction of TNAP gene expression in the same way as dexamethasone. Taken together, these observations suggest that the induction of IAP activity by dexamethasone and the superinduction of TNAP by dexamethasone were mediated through distinct regulatory pathways. In addition, retinoic acid plays an essential role in the superinduction of TNAP gene expression by enabling dexamethasone to exert its agonist activity, which otherwise has no effect. [source] Family-based association test for time-to-onset data with time-dependent differences between the hazard functionsGENETIC EPIDEMIOLOGY, Issue 2 2006Hongyu Jiang Abstract In genetic association studies, the differences between the hazard functions for the individual genotypes are often time-dependent. We address the non-proportional hazards data by using the weighted logrank approach by Fleming and Harrington [1981]:Commun Stat-Theor M 10:763,794. We introduce a weighted FBAT-Logrank whose weights are based on a non-parametric estimator for the genetic marker distribution function under the alternative hypothesis. We show that the computation of the marker distribution under the alternative does not bias the significance level of any subsequently computed FBAT-statistic. Hence, we use the estimated marker distribution to select the Fleming-Harrington weights so that the power of the weighted FBAT-Logrank test is maximized. In simulation studies and applications to an asthma study, we illustrate the practical relevance of the new methodology. In addition to power increases of 100% over the original FBAT-Logrank test, we also gain insight into the age at which a genotype exerts the greatest influence on disease risk. Genet. Epidemiol. 2006. © 2006 Wiley-Liss, Inc. [source] Installation age of limestone masonry determined from its viscous remagnetizationGEOARCHAEOLOGY: AN INTERNATIONAL JOURNAL, Issue 1 2006Graham John Borradaile Many rocks passively acquire some time-dependent or "viscous" remanent magnetism (VRM) at ambient temperatures, without any extraordinary energetic intervention. This magnetization overprints existing remanent magnetization so that it is effectively a remagnetization subparallel to the contemporary geomagnetic field, averaging the geomagnetic field orientation. Certain limestone masonry remagnetizes viscously over an archaeologically useful interval (100 to 8000 Ka) so that the degree of remagnetization is monotonically (but not linearly) related to the construction age. The laboratory unblocking temperature (TUB) that removes the viscous magnetization is a simple monotonic measure of relative age. The longer a piece of masonry remained stabilized in a certain orientation, the greater is its viscous remagnetization and the higher is its TUB. Monuments of known age with a similar limestone source permit us to establish a calibration curve of T UB against historical ages. The resulting calibration curve may then be used to predict the ages of otherwise-undated masonry. Viscous remanent magnetism dating provides precision of <50a in medieval monuments in England and <150a precision for classical to Neolithic monuments in Cyprus; precision depends on the remagnetization rate of the limestone in question. Our calibration curves, for the Jurassic Oolitic Limestone of England and for the Lefkara-Pakhna Chalks of Cyprus, allowed us to investigate the authenticity of a medieval English synagogue in Lincoln, England, and of a medieval house in Cyprus. Multiple archaeologic VRMs show that masonry was recycled in historical times. © 2006 Wiley Periodicals, Inc. [source] TOWARDS A UNIFORM CONCEPT FOR THE COMPARISON AND EXTRAPOLATION OF ROCKWALL RETREAT AND ROCKFALL SUPPLYGEOGRAFISKA ANNALER SERIES A: PHYSICAL GEOGRAPHY, Issue 1 2007MICHAEL KRAUTBLATTER ABSTRACT. Rates of rockwall retreat and rockfall supply are fundamental components of sediment budgets in steep environments. However, the standard procedure of referencing rockwall retreat rates using only lithology is inconsistent with research findings and results in a variability that exceeds three orders of magnitude. The concept proposed in this paper argues that the complexity inherent in rockfall studies can be reduced if the stages of (i) backweathering, (ii) filling and depletion of intermediate storage on the rock face and (iii) final rockfall supply onto the talus slopes are separated as these have different response functions and controlling factors. Backweathering responds to preweathering and weathering conditions whereas the filling and depletion of intermediate storage in the rock face is mainly a function of internal and external triggers. The noise apparent in backweathering rates and rockfall supply can be reduced by integrating the relevant controlling factors in the response functions. Simple conceptual models for the three stages are developed and are linked by a time-dependent ,rockfall delivery rate', which is defined as the difference between backweathering and rockfall supply, thus reflecting the specific importance of intermediate storage in the rock face. Existing studies can be characterized according to their ,rockfall delivery ratio', a concept similar to the ,sediment delivery ratio' used in fluvial geomorphology. Their outputs can be qualified as trigger-dependent rockfall supply rates or backweathering rates dependent on (pre-)weathering conditions. It is shown that the existing quantitative backweathering and rockfall supply models implicitly follow the proposed conceptual models and can be accommodated into the uniform model. Suggestions are made for how best to incorporate non-linearities, phase transitions, path dependencies and different timescales into rockfall response functions. [source] Rab4 facilitates cyclic adenosine monophosphate,stimulated bile acid uptake and Na+ -taurocholate cotransporting polypeptide translocation,HEPATOLOGY, Issue 5 2008Christopher M. Schonhoff Cyclic adenosine monophosphate (cAMP) stimulates hepatic bile acid uptake by translocating sodium-taurocholate (TC) cotransporting polypeptide (Ntcp) from an endosomal compartment to the plasma membrane. Rab4 is associated with early endosomes and involved in vesicular trafficking. This study was designed to determine the role of Rab4 in cAMP-induced TC uptake and Ntcp translocation. HuH-Ntcp cells transiently transfected with empty vector, guanosine triphosphate (GTP) locked dominant active Rab4 (Rab4(GTP)), or guanosine diphosphate (GDP) locked dominant inactive Rab4 (Rab4(GDP)) were used to study the role of Rab4. Neither Rab4(GTP) nor Rab4(GDP) affected either basal TC uptake or plasma membrane Ntcp level. However, cAMP-induced increases in TC uptake and Ntcp translocation were enhanced by Rab4(GTP) and inhibited by Rab4(GDP). In addition, cAMP increased GTP binding to endogenous Rab4 in a time-dependent, but phosphoinositide-3-kinase,independent manner. Conclusion: Taken together, these results suggest that cAMP-mediated phosphoinositide-3-kinase,independent activation of Rab4 facilitates Ntcp translocation in HuH-Ntcp cells. (HEPATOLOGY 2008.) [source] Bone morphogenetic protein-6 induces the expression of inducible nitric oxide synthase in macrophagesIMMUNOLOGY, Issue 1pt2 2009Seok J. Kwon Summary Bone morphogenetic proteins (BMPs) are members of the transforming growth factor-, (TGF-,) superfamily. In the present study, we investigated the effect of BMPs on the production of inducible nitric oxide synthase (iNOS) in the murine macrophage cell line, RAW 264.7, and in mouse peritoneal macrophages. Among the BMPs, only BMP-6 induced iNOS expression in a time-dependent and dose-dependent manner in both cell types. Induction of iNOS was inhibited by both cycloheximide and actinomycin D, indicating that the induction of iNOS expression by BMP-6 requires new protein synthesis. Mechanistic studies revealed that the BMP-6-induced iNOS expression requires both Smads and nuclear factor-kappa B (NF-,B) signalling pathways. Furthermore, induction of interleukin-1, (IL-1,) was necessary for iNOS induction by BMP-6. These observations suggest that BMP-6 stimulates macrophages to produce iNOS through IL-1, via Smad and NF-,B signalling pathways and that BMP-6 may be an important regulator of macrophages. [source] Groundwater parameter estimation via the unsteady adjoint variable formulation of discrete sensitivity analysisINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING, Issue 6 2002C. O. E. Burg Abstract Discrete sensitivity analysis (DSA) is a method that efficiently estimates the derivatives of a numerically approximated objective function with respect to a set of parameters at a fraction of the cost of using finite differences. Coupled with an optimization algorithm, this method can be used to locate the optimal set of parameters for the objective function. The time dependent adjoint variable formulation of discrete sensitivity analysis is derived and applied to a time-dependent, two-dimensional groundwater code. The derivatives agreed with finite difference derivatives to between 6 and 8 significant digits, at approximately , the computational cost. Using the BFGS optimization algorithm to update the parameters, the parameter estimation technique successfully identified the target values, for problems with small number of parameters. Copyright © 2002 John Wiley & Sons, Ltd. [source] A variational multiscale Newton,Schur approach for the incompressible Navier,Stokes equationsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 2 2010D. Z. Turner Abstract In the following paper, we present a consistent Newton,Schur (NS) solution approach for variational multiscale formulations of the time-dependent Navier,Stokes equations in three dimensions. The main contributions of this work are a systematic study of the variational multiscale method for three-dimensional problems and an implementation of a consistent formulation suitable for large problems with high nonlinearity, unstructured meshes, and non-symmetric matrices. In addition to the quadratic convergence characteristics of a Newton,Raphson-based scheme, the NS approach increases computational efficiency and parallel scalability by implementing the tangent stiffness matrix in Schur complement form. As a result, more computations are performed at the element level. Using a variational multiscale framework, we construct a two-level approach to stabilizing the incompressible Navier,Stokes equations based on a coarse and fine-scale subproblem. We then derive the Schur complement form of the consistent tangent matrix. We demonstrate the performance of the method for a number of three-dimensional problems for Reynolds number up to 1000 including steady and time-dependent flows. Copyright © 2009 John Wiley & Sons, Ltd. [source] New stabilized finite element method for time-dependent incompressible flow problemsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 2 2010*Article first published online: 20 FEB 200, Yueqiang Shang Abstract A new stabilized finite element method is considered for the time-dependent Stokes problem, based on the lowest-order P1,P0 and Q1,P0 elements that do not satisfy the discrete inf,sup condition. The new stabilized method is characterized by the features that it does not require approximation of the pressure derivatives, specification of mesh-dependent parameters and edge-based data structures, always leads to symmetric linear systems and hence can be applied to existing codes with a little additional effort. The stability of the method is derived under some regularity assumptions. Error estimates for the approximate velocity and pressure are obtained by applying the technique of the Galerkin finite element method. Some numerical results are also given, which show that the new stabilized method is highly efficient for the time-dependent Stokes problem. Copyright © 2009 John Wiley & Sons, Ltd. [source] Stability and accuracy of a semi-implicit Godunov scheme for mass transportINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 4 2004Scott F. Bradford Abstract Semi-implicit, Godunov-type models are adapted for solving the two-dimensional, time-dependent, mass transport equation on a geophysical scale. The method uses Van Leer's MUSCL reconstruction in conjunction with an explicit, predictor,corrector method to discretize and integrate the advection and lateral diffusion portions of the governing equation to second-order spatial and temporal accuracy. Three classical schemes are investigated for computing advection: Lax-Wendroff, Warming-Beam, and Fromm. The proposed method uses second order, centred finite differences to spatially discretize the diffusion terms. In order to improve model stability and efficiency, vertical diffusion is implicitly integrated with the Crank,Nicolson method and implicit treatment of vertical diffusion in the predictor is also examined. Semi-discrete and Von Neumann analyses are utilized to compare the stability as well as the amplitude and phase accuracy of the proposed method with other explicit and semi-implicit schemes. Some linear, two-dimensional examples are solved and predictions are compared with the analytical solutions. Computational effort is also examined to illustrate the improved efficiency of the proposed model. Copyright © 2004 John Wiley & Sons, Ltd. [source] A three-dimensional contact algorithm for sliding surfacesINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 11 2003A. S. Dawes This paper describes a model for sliding contact between materials. This has been embodied in a contact algorithm which has been incorporated into a three-dimensional, time-dependent, staggered mesh, finite element Lagrangian code. We first present an overview of the code and then describe the model underpinning the contact algorithm. The stages of the algorithm are then described and finally, results are presented for a number of different problems. Copyright © 2003 John Wiley & Sons, Ltd. [source] Suppression of vortex shedding for flow around a circular cylinder using optimal controlINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 1 2002C. Homescu Abstract Adjoint formulation is employed for the optimal control of flow around a rotating cylinder, governed by the unsteady Navier,Stokes equations. The main objective consists of suppressing Karman vortex shedding in the wake of the cylinder by controlling the angular velocity of the rotating body, which can be constant in time or time-dependent. Since the numerical control problem is ill-posed, regularization is employed. An empirical logarithmic law relating the regularization coefficient to the Reynolds number was derived for 60,Re,140. Optimal values of the angular velocity of the cylinder are obtained for Reynolds numbers ranging from Re=60 to Re=1000. The results obtained by the computational optimal control method agree with previously obtained experimental and numerical observations. A significant reduction of the amplitude of the variation of the drag coefficient is obtained for the optimized values of the rotation rate. Copyright © 2002 John Wiley & Sons, Ltd. [source] Adaptive robust control of nonlinear systems with dynamic uncertaintiesINTERNATIONAL JOURNAL OF ADAPTIVE CONTROL AND SIGNAL PROCESSING, Issue 4 2009Xiangbin Liu Abstract In this paper, the discontinuous projection-based adaptive robust control (ARC) approach is extended to a class of nonlinear systems subjected to parametric uncertainties as well as all three types of nonlinear uncertainties,uncertainties could be state-dependent, time-dependent, and/or dynamic. Departing from the existing robust adaptive control approach, the proposed approach differentiates between dynamic uncertainties with and without known structural information. Specifically, adaptive robust observers are constructed to eliminate the effect of dynamic uncertainties with known structural information for an improved steady-state output tracking performance,asymptotic output tracking is achieved when the system is subjected to parametric uncertainties and dynamic uncertainties with known structural information only. In addition, dynamic normalization signals are introduced to construct ARC laws to deal with other uncertainties including dynamic uncertainties without known structural information not only for global stability but also for a guaranteed robust performance in general. Copyright © 2008 John Wiley & Sons, Ltd. [source] Graphing survival curve estimates for time-dependent covariatesINTERNATIONAL JOURNAL OF METHODS IN PSYCHIATRIC RESEARCH, Issue 2 2002Lonni R. Schultz Abstract Graphical representation of statistical results is often used to assist readers in the interpretation of the findings. This is especially true for survival analysis where there is an interest in explaining the patterns of survival over time for specific covariates. For fixed categorical covariates, such as a group membership indicator, Kaplan-Meier estimates (1958) can be used to display the curves. For time-dependent covariates this method may not be adequate. Simon and Makuch (1984) proposed a technique that evaluates the covariate status of the individuals remaining at risk at each event time. The method takes into account the change in an individual's covariate status over time. The survival computations are the same as the Kaplan-Meier method, in that the conditional survival estimates are the function of the ratio of the number of events to the number at risk at each event time. The difference between the two methods is that the individuals at risk within each level defined by the covariate is not fixed at time 0 in the Simon and Makuch method as it is with the Kaplan-Meier method. Examples of how the two methods can differ for time dependent covariates in Cox proportional hazards regression analysis are presented. Copyright © 2002 Whurr Publishers Ltd. [source] Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solutionINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2010Roberto Improta Abstract In this contribution we discuss the most significant benefits and drawbacks of the alternative time-independent (TI) and time-dependent (TD) approaches to the calculation of absorption spectra of molecules in solutions. Eigenstate-free TD methods are in principle the most suitable route to face with the calculation of optical spectra in nonadiabatic systems, most of all in presence of conical intersections easily accessible from the Franck,Condon region. However, here we show that, in selected cases, a combined strategy that adopts TD methods to assess the impact of nonadiabatic couplings on the spectrum and subsequently applies TI methods to include all the degrees of freedom can reveal very convenient. Such a combined TD/TI strategy has been applied to the calculation of the spectrum of Uracil and 5Fluoro-Uracil in acetonitrile. TD studies on reduced dimensionality diabatic models indicate that nonadiabatic effects are moderate and are not the main origin of the diffuse spectral shapes observed in experiments. Subsequent full-coordinate TI calculations allow assigning this feature to intrinsic characteristics of a ,,* excitation of a small molecular ring structure. This latter introduces remarkable deformation in all the ring structure thus inducing a FC activity in many molecular normal modes both due to displacements of the equilibrium structures and to Duschinsky mixings of the normal coordinates. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] Density functional crystal orbital study of cyano-substituted poly(para -phenylene-vinylene) and poly(quinoxaline-vinylene)INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 8 2006F. Bartha Abstract We have calculated the optical and electronic properties of several conjugated organic polymers: poly(p -phenylene-vinylene) (PPV) and its derivatives. Cyano substitutions on the phenylene ring: poly(2,5-dicyano- p -phenylene-vinylene) (2,5-DCN-PPV) and on the vinylene linkage: poly(p -phenylene-7(,8)-(di)cyano-vinylene) are considered. In addition, poly(quinoxaline-vinylene) (PQV) is studied. The infinite isolated quasi-1D chains are treated with periodic boundary conditions, using atomic basis sets. In a comparative study of PPV, some issues regarding the selection of the functionals and basis sets are discussed and excitation energies derived from time-dependent and from ordinary methods are compared. It is concluded that for these polymers the calculations are informative at the B3LYP/6-31G** density functional theory (DFT) level. The absolute values might change with improved methods, but the similarity of the polymers suggests that the relative characterization is adequate. Band structures are communicated along with characteristics of the highest occupied and the lowest unoccupied crystal orbitals (HOCO and LUCO). Electron affinities, ionization potentials, valence and conduction bandwidths, and effective masses at the bandgap are given. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source] Time asymmetry, nonexponential decay, and complex eigenvalues in the theory and computation of resonance statesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2002Cleanthes A. Nicolaides Abstract Stationary-state quantum mechanics presents no difficulties in defining and computing discrete excited states because they obey the rules established in the properties of Hilbert space. However, when this idealization has to be abandoned to formulate a theory of excited states dissipating into a continuous spectrum, the problem acquires additional interest in many fields of physics. In this article, the theory of resonances in the continuous spectrum is formulated as a problem of decaying states, whose treatment can entail time-dependent as well as energy-dependent theories. The author focuses on certain formal and computational issues and discusses their application to polyelectronic atomic states. It is argued that crucial to the theory is the understanding and computation of a multiparticle localized wavepacket, ,0, at t = 0, having a real energy E0. Assuming this as the origin, without memory of the excitation process, the author discusses aspects of time-dependent dynamics, for t , 0 as well as for t , ,, and the possible significance of nonexponential decay in the understanding of timeasymmetry. Also discussed is the origin of the complex eigenvalue Schrödinger equation (CESE) satisfied by resonance states and the state-specific methodology for its solution. The complex eigenvalue drives the decay exponentially, with a rate ,, to a good approximation. It is connected to E0 via analytic continuation of the complex self-energy function, A(z), (z is complex), into the second Riemann sheet, or, via the imposition of outgoing wave boundary conditions on the stationary state Schrödinger equation satisfied by the Fano standing wave superposition in the vicinity of E0. If the nondecay amplitude, G(t), is evaluated by inserting the unit operator I = ,dE|E> Efficacy beliefs predict collaborative practice among intensive care unit nursesJOURNAL OF ADVANCED NURSING, Issue 3 2010Pascale M. Le Blanc le blanc p.m., schaufeli w.b., salanova m., llorens s. & nap r.e. (2010) Efficacy beliefs predict collaborative practice among intensive care unit nurses. Journal of Advanced Nursing66(3), 583,594. Abstract Aim., This paper is a report of an investigation of whether intensive care nurses' efficacy beliefs predict future collaborative practice, and to test the potential mediating role of team commitment in this relationship. Background., Recent empirical studies in the field of work and organizational psychology have demonstrated that (professional) efficacy beliefs are reciprocally related to workers' resources and well-being over time, resulting in a positive gain spiral. Moreover, there is ample evidence that workers' affective commitment to their organization or work-team is related to desirable work behaviours such as citizenship behaviour. Methods., A longitudinal design was applied to questionnaire data from the EURICUS-project. Structural Equation Modelling was used to analyse the data. The sample consisted of 372 nurses working in 29 different European intensive care units. Data were collected in 1997 and 1998. However, our research model deals with fundamental psychosocial processes that are not time-dependent. Moreover, recent empirical literature shows that there is still room for improvement in ICU collaborative practice. Results., The hypotheses that (i) the relationship between efficacy beliefs and collaborative practice is mediated by team commitment and (ii) efficacy beliefs, team commitment and collaborative practice are reciprocally related were supported, suggesting a potential positive gain spiral of efficacy beliefs. Conclusion., Healthcare organizations should create working environments that provide intensive care unit nurses with sufficient resources to perform their job well. Further research is needed to design and evaluate interventions for the enhancement of collaborative practice in intensive care units. [source] Chromium nanoparticle exhibits higher absorption efficiency than chromium picolinate and chromium chloride in Caco-2 cell monolayersJOURNAL OF ANIMAL PHYSIOLOGY AND NUTRITION, Issue 2 2008L.-Y. Zha Summary This study was conducted to determine whether chromium nanoparticle (CrNano) exhibited higher absorption efficiency and possessed unique absorption mechanism in comparison to chromium picolinate (CrPic) and chromium chloride (CrCl3), as was postulated by previous reports. Twenty-one-day-old Caco-2 cell monolayers grown on semipermeable membranes in Snapwell tissue culture bichambers were incubated with CrNano, CrPic or CrCl3 to examine their transport and uptake respectively. In the concentration range of 0.2,20 ,mol/l, transport of CrNano, CrPic and CrCl3 across Caco-2 monolayers both in apical-to-basolateral and basolateral-to-apical direction was concentration-, and time-dependent, and temperature independent. The apparent permeability coefficient (Papp) of CrNano was between 5.89 and 7.92 × 10,6 cm/s and that of CrPic and CrCl3 was between 3.52 and 5.31 × 10,6 cm/s and between 0.97 and 1.37 × 10,6 cm/s respectively. Uptake of CrNano, CrPic and CrCl3 by both apical and basolateral membranes was concentration- and time-dependent. Uptake of CrNano by apical membrane was significantly (p < 0.05) decreased when the incubation temperature was reduced from 37 °C to 4 °C. The transport efficiency of CrNano, CrPic and CrCl3 after incubation for 120 min at 37 °C was 15.83% ± 0.76%, 9.08% ± 0.25% and 2.11% ± 0.53% respectively. The uptake efficiency of CrNano, CrPic and CrCl3 was 10.08% ± 0.76%, 4.73% ± 0.60% and 0.88% ± 0.08% respectively. It was concluded that the epithelial transport of CrNano, CrPic and CrCl3 across the Caco-2 cell monolayers was mainly via passive transport pathways. In addition, CrNano exhibited considerably higher absorption efficiency than both CrPic and CrCl3 in Caco-2 cell monolayers. [source] Induction of hepatotoxicity by sanguinarine is associated with oxidation of protein thiols and disturbance of mitochondrial respirationJOURNAL OF APPLIED TOXICOLOGY, Issue 8 2008Cheuk-Sing Choy Abstract Sanguinarine (SANG) has been suggested to be one of the principle constituents responsible for the toxicity of Argemone mexicana seed oil. In this study, we focused on the possible mechanism of SANG-induced hepatotoxicity. The serum aspartate aminotransferase (AST), alanine aminotransferase (ALT), and lactate dehydrogenase (LDH) activities, hepatic vacuolization, lipid accumulation and lipid peroxidation of the liver were increased, and triglyceride (TG) was decreased in SANG-treated mice (10 mg kg,1 i.p.), indicating damage to the liver. SANG induced cell death and DNA fragmentation, in a concentration- (0,30 µm) and time-dependent (0,24 h) manner, and the cytotoxicity of SANG (15 µm) was accompanied by an increase in reactive oxygen species and a lessening in protein thiol content; these outcomes were reversed by glutathione, N -acetyl- l -cysteine and 1,4-dithiothretol, and slightly improved by other antioxidants in hepatocytes. SANG can affect the function of mitochondria, leading to the depletion of the mitochondrial membrane potential and adenosine 5,-triphosphate content of hepatocytes. SANG caused an uncoupling effect of the respiratory chain at lower concentrations, but inhibited the respiratory chain at higher concentrations in mitochondria isolated from rat liver. In conclusion, the data suggest that SANG is a liver toxin that induces cytotoxicity in liver cells, possibly through oxidation of protein thiols, resulting in oxidative stress on the cells and disturbance of mitochondrial function. Copyright © 2008 John Wiley & Sons, Ltd. [source] Ascochlorin suppresses oxLDL-induced MMP-9 expression by inhibiting the MEK/ERK signaling pathway in human THP-1 macrophagesJOURNAL OF CELLULAR BIOCHEMISTRY, Issue 2 2007Jeong Han Kang Abstract The critical initiating event in atherogenesis involves the invasion of monocytes through the endothelial walls of arteries and the transformation of monocytes from macrophages into foam cells. Human THP-1 monocytic cells can be induced to differentiate into macrophages by phorbol myristate acetate (PMA) and can then be converted into foam cells by exposure to oxidized low-density lipoprotein (oxLDL). Also, during a chronic inflammatory response, monocytes/macrophages produce the 92-kDa matrix metalloproteinase-9 (MMP-9) that may contribute to the extravasation, migration, and tissue remolding capacities of the phagocytic cells. Here, we investigate the effect of ascochlorin (ASC), a prenylphenol antiviral compound from the fungus Ascochyta viciae, on oxLDL-induced MMP-9 expression and activity in human THP-1 macrophages. ASC reduced oxLDL-induced MMP-9 expression and activity in a time-dependent and dose-dependent manner. Also, an analysis of MMP-9 activity using pharmacologic inhibitors showed that ASC inhibits MMP-9 activity via the extracellular signal-regulated kinase 1 and kinase 2 pathways. Our results suggest that ASC may be useful as a potent clinical antiatherogenic agent, a topic of considerable interest in the biological chemistry of chemotherapeutic agents. J. Cell. Biochem. 102: 506,514, 2007. © 2007 Wiley-Liss, Inc. [source] Novel biphasic traffic of endocytosed EGF to recycling and degradative compartments in lacrimal gland acinar cellsJOURNAL OF CELLULAR PHYSIOLOGY, Issue 1 2004Jiansong Xie The purpose of this study was to delineate the traffic patterns of EGF and EGF receptors (EGFR) in primary cultured acinar epithelial cells from rabbit lacrimal glands. Uptake of [125I]-EGF exhibited saturable and non-saturable, temperature-dependent components, suggesting both receptor-mediated and fluid phase endocytosis. Accumulation of [125I] was time-dependent over a 120-min period, but the content of intact [125I]-EGF decreased after reaching a maximum at 20 min. Analytical fractionation by sorbitol density gradient centrifugation and phase partitioning indicated that within 20 min at 37°C [125I] reached an early endosome, basal,lateral recycling endosome, pre-lysosome, and lysosome. Small components of the label also appeared to reach the Golgi complex and trans -Golgi network. Intact [125I]-EGF initially accumulated in the recycling endosome; the content in the recycling endosome subsequently decreased, and by 120 min increased amounts of [125I]-labeled degradation products appeared in the pre-lysosomes and lysosomes. Confocal microscopy imaging of FITC-EGF and LysoTrackerRed revealed FITC enriched in a dispersed system of non-acidic compartments at 20 min and in acidic compartments at 120 min. Both confocal immunofluorescence microscopy and analytical fractionation indicated that the intracellular EGFR pool was much larger than the plasma membrane-expressed pool at all times. Cells loaded with [125I]-EGF released a mixture of intact EGF and [125I]-labeled degradation products. The observations indicate that in lacrimal acinar cells, EGFR and EGF,EGFR complexes continually traffic between the plasma membranes and a system of endomembrane compartments; EGF-stimulation generates time-dependent signals that initially decrease, then increase, EGF,EGFR traffic to degradative compartments. J. Cell. Physiol. 199: 108,125, 2004© 2003 Wiley-Liss, Inc. [source]
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