Developing a numerical inverse-theory-based extraction of orientation-dependent relaxation rates from partially- relaxed spectra

Second-rank tensor interactions, such as quadrupolar interactions between the spin- 1 deuterium nuclei and the electric field gradients created by chemical bonds, are affected by rapid random molecular motions that modulate the orientation of the molecule with respect to the external magnetic field. In biological and model membrane systems, where a distribution of dynamically averaged anisotropies (quadrupolar splittings, chemical shift anisotropies, etc.) is present and where, in addition, various parts of the sample may undergo a partial magnetic alignment, the numerical analysis of the resulting Nuclear Magnetic Resonance (NMR) spectra is a mathematically ill-posed problem. However, numerical methods (de-Pakeing, Tikhonov regularization) exist that allow for a simultaneous determination of both the anisotropy and orientational distributions. An additional complication arises when relaxation is taken into account. This work presents a method of obtaining the orientation dependence of the relaxation rates that can be used for the analysis of the molecular motions on a broad range of time scales. An arbitrary set of exponential decay rates is described by a three-term truncated Legendre polynomial expansion in the orientation dependence, as appropriate for a second-rank tensor interaction, and a linear approximation to the individual decay rates is made. Thus a severe numerical instability caused by the presence of noise in the experimental data is avoided. At the same time, enough flexibility in the inversion algorithm is retained to achieve a meaningful mapping from raw experimental data to a set of intermediate, model-free

Macroclosures in Open Economy Cge Models: a Numerical Reappraisal

It Has Been Argued That in the Construction and Simulation Process of Computable General Equilibrium (Cge) Models, the Choice of the Proper Macroclosure Remains a Fundamental Problem. in This Study, with a Standard Cge Model, We Simulate Disturbances Stemming From the Supply Or Demand Side of the Economy, Under Alternative Macroclosures. According to Our Results, the Choice of a Particular Closure Rule, for a Given Disturbance, May Have Different Quantitative and Qualitative Impacts. This Seems to Confirm the Imiportance of Simulating Cge Models Under Alternative Closure Rules and Eventually Choosing the Closure Which Best Applies to the Economy Under Study.

Numerical modelling of the impact of climate change on the morphology of Saint-Lawrence tributaries

Cette thèse examine les impacts sur la morphologie des tributaires du fleuve Saint-Laurent des changements dans leur débit et leur niveau de base engendrés par les changements climatiques prévus pour la période 2010–2099. Les tributaires sélectionnés (rivières Batiscan, Richelieu, Saint-Maurice, Saint-François et Yamachiche) ont été choisis en raison de leurs différences de taille, de débit et de contexte morphologique. Non seulement ces tributaires subissent-ils un régime hydrologique modifié en raison des changements climatiques, mais leur niveau de base (niveau d’eau du fleuve Saint-Laurent) sera aussi affecté. Le modèle morphodynamique en une dimension (1D) SEDROUT, à l’origine développé pour des rivières graveleuses en mode d’aggradation, a été adapté pour le contexte spécifique des tributaires des basses-terres du Saint-Laurent afin de simuler des rivières sablonneuses avec un débit quotidien variable et des fluctuations du niveau d’eau à l’aval. Un module pour simuler le partage des sédiments autour d’îles a aussi été ajouté au modèle. Le modèle ainsi amélioré (SEDROUT4-M), qui a été testé à l’aide de simulations à petite échelle et avec les conditions actuelles d’écoulement et de transport de sédiments dans quatre tributaires du fleuve Saint-Laurent, peut maintenant simuler une gamme de problèmes morphodynamiques de rivières. Les changements d’élévation du lit et d’apport en sédiments au fleuve Saint-Laurent pour la période 2010–2099 ont été simulés avec SEDROUT4-M pour les rivières Batiscan, Richelieu et Saint-François pour toutes les combinaisons de sept régimes hydrologiques (conditions actuelles et celles prédites par trois modèles de climat globaux (MCG) et deux scénarios de gaz à effet de serre) et de trois scénarios de changements du niveau de base du fleuve Saint-Laurent (aucun changement, baisse graduelle, baisse abrupte). Les impacts sur l’apport de sédiments et l’élévation du lit diffèrent entre les MCG et semblent reliés au statut des cours d’eau (selon qu’ils soient en état d’aggradation, de dégradation ou d’équilibre), ce qui illustre l’importance d’examiner plusieurs rivières avec différents modèles climatiques afin d’établir des tendances dans les effets des changements climatiques. Malgré le fait que le débit journalier moyen et le débit annuel moyen demeurent près de leur valeur actuelle dans les trois scénarios de MCG, des changements importants dans les taux de transport de sédiments simulés pour chaque tributaire sont observés. Ceci est dû à l’impact important de fortes crues plus fréquentes dans un climat futur de même qu’à l’arrivée plus hâtive de la crue printanière, ce qui résulte en une variabilité accrue dans les taux de transport en charge de fond. Certaines complications avec l’approche de modélisation en 1D pour représenter la géométrie complexe des rivières Saint-Maurice et Saint-François suggèrent qu’une approche bi-dimensionnelle (2D) devrait être sérieusement considérée afin de simuler de façon plus exacte la répartition des débits aux bifurcations autour des îles. La rivière Saint-François est utilisée comme étude de cas pour le modèle 2D H2D2, qui performe bien d’un point de vue hydraulique, mais qui requiert des ajustements pour être en mesure de pleinement simuler les ajustements morphologiques des cours d’eau.

A dynamic sequential route choice model for micro-simulation

Dans les études sur le transport, les modèles de choix de route décrivent la sélection par un utilisateur d’un chemin, depuis son origine jusqu’à sa destination. Plus précisément, il s’agit de trouver dans un réseau composé d’arcs et de sommets la suite d’arcs reliant deux sommets, suivant des critères donnés. Nous considérons dans le présent travail l’application de la programmation dynamique pour représenter le processus de choix, en considérant le choix d’un chemin comme une séquence de choix d’arcs. De plus, nous mettons en œuvre les techniques d’approximation en programmation dynamique afin de représenter la connaissance imparfaite de l’état réseau, en particulier pour les arcs éloignés du point actuel. Plus précisément, à chaque fois qu’un utilisateur atteint une intersection, il considère l’utilité d’un certain nombre d’arcs futurs, puis une estimation est faite pour le restant du chemin jusqu’à la destination. Le modèle de choix de route est implanté dans le cadre d’un modèle de simulation de trafic par événements discrets. Le modèle ainsi construit est testé sur un modèle de réseau routier réel afin d’étudier sa performance.

Patient-specific anisotropic model of human trunk based on MR data

There are many ways to generate geometrical models for numerical simulation, and most of them start with a segmentation step to extract the boundaries of the regions of interest. This paper presents an algorithm to generate a patient-specific three-dimensional geometric model, based on a tetrahedral mesh, without an initial extraction of contours from the volumetric data. Using the information directly available in the data, such as gray levels, we built a metric to drive a mesh adaptation process. The metric is used to specify the size and orientation of the tetrahedral elements everywhere in the mesh. Our method, which produces anisotropic meshes, gives good results with synthetic and real MRI data. The resulting model quality has been evaluated qualitatively and quantitatively by comparing it with an analytical solution and with a segmentation made by an expert. Results show that our method gives, in 90% of the cases, as good or better meshes as a similar isotropic method, based on the accuracy of the volume reconstruction for a given mesh size. Moreover, a comparison of the Hausdorff distances between adapted meshes of both methods and ground-truth volumes shows that our method decreases reconstruction errors faster. Copyright © 2015 John Wiley & Sons, Ltd.

Finite-size scaling analysis of the avalanches in the three-dimensional Gaussian random-field Ising model with metastable dynamics

A numerical study is presented of the third-dimensional Gaussian random-field Ising model at T=0 driven by an external field. Standard synchronous relaxation dynamics is employed to obtain the magnetization versus field hysteresis loops. The focus is on the analysis of the number and size distribution of the magnetization avalanches. They are classified as being nonspanning, one-dimensional-spanning, two-dimensional-spanning, or three-dimensional-spanning depending on whether or not they span the whole lattice in different space directions. Moreover, finite-size scaling analysis enables identification of two different types of nonspanning avalanches (critical and noncritical) and two different types of three-dimensional-spanning avalanches (critical and subcritical), whose numbers increase with L as a power law with different exponents. We conclude by giving a scenario for avalanche behavior in the thermodynamic limit.

Weather and climate of Penisular India modulated by Extrinsic factors- Empirical and Numerical Perspectives

The Doctoral thesis focuses on the factors that influence the weather and climate over Peninsular Indias. The first chapter provides a general introduction about the climatic features over peninsular India, various factors dealt in subsequent chapters, such as solar forcing on climate, SST variability in the northern Indian Ocean and its influence on Indian monsoon, moisture content of the atmosphere and its importance in the climate system, empirical formulation of regression forecast of climate and some aspects of regional climate modeling. Chapter 2 deals with the variability in the vertically integrated moisture (VIM) over Peninsular India on various time scales. The third Chapter discusses the influence of solar activity in the low frequency variability in the rainfall of Peninsular India. The study also investigates the influence of solar activity on the horizontal and vertical components of wind and the difference in the forcing before and after the so-called regime shift in the climate system before and after mid-1970s.In Chapter 4 on Peninsular Indian Rainfall and its association with meteorological and oceanic parameters over adjoining oceanic region, a linear regression model was developed and tested for the seasonal rainfall prediction of Peninsular India.

Asymmetric Little spin-Glass model

We study the static properties of the Little model with asymmetric couplings. We show that the thermodynamics of this model coincides with that of the Sherrington-Kirkpatrick model, and we compute the main finite-size corrections to the difference of the free energy between these two models and to some clarifying order parameters. Our results agree with numerical simulations. Numerical results are presented for the symmetric Little model, which show that the same conclusions are also valid in this case.

Chaotic, memory, and cooling rate effects in spin glasses: Evaluation of the Edwards-Anderson model

We investigate chaotic, memory, and cooling rate effects in the three-dimensional Edwards-Anderson model by doing thermoremanent (TRM) and ac susceptibility numerical experiments and making a detailed comparison with laboratory experiments on spin glasses. In contrast to the experiments, the Edwards-Anderson model does not show any trace of reinitialization processes in temperature change experiments (TRM or ac). A detailed comparison with ac relaxation experiments in the presence of dc magnetic field or coupling distribution perturbations reveals that the absence of chaotic effects in the Edwards-Anderson model is a consequence of the presence of strong cooling rate effects. We discuss possible solutions to this discrepancy, in particular the smallness of the time scales reached in numerical experiments, but we also question the validity of the Edwards-Anderson model to reproduce the experimental results.

Squared interaction matrix Sherrington-Kirkpatrick model for a spin glass

The mean-field theory of a spin glass with a specific form of nearest- and next-nearest-neighbor interactions is investigated. Depending on the sign of the interaction matrix chosen we find either the continuous replica symmetry breaking seen in the Sherrington-Kirkpartick model or a one-step solution similar to that found in structural glasses. Our results are confirmed by numerical simulations and the link between the type of spin-glass behavior and the density of eigenvalues of the interaction matrix is discussed.

Numerical Methods for Non-Stationary Stokes Flow

We consider a first order implicit time stepping procedure (Euler scheme) for the non-stationary Stokes equations in smoothly bounded domains of R3. Using energy estimates we can prove optimal convergence properties in the Sobolev spaces Hm(G) (m = 0;1;2) uniformly in time, provided that the solution of the Stokes equations has a certain degree of regularity. For the solution of the resulting Stokes resolvent boundary value problems we use a representation in form of hydrodynamical volume and boundary layer potentials, where the unknown source densities of the latter can be determined from uniquely solvable boundary integral equations’ systems. For the numerical computation of the potentials and the solution of the boundary integral equations a boundary element method of collocation type is used. Some simulations of a model problem are carried out and illustrate the efficiency of the method.

Numerical Feasibility Study for Treated Wastewater Recharge as a Tool to Impede Saltwater Intrusion in the Coastal Aquifer of Gaza – Palestine

The ongoing depletion of the coastal aquifer in the Gaza strip due to groundwater overexploitation has led to the process of seawater intrusion, which is continually becoming a serious problem in Gaza, as the seawater has further invaded into many sections along the coastal shoreline. As a first step to get a hold on the problem, the artificial neural network (ANN)-model has been applied as a new approach and an attractive tool to study and predict groundwater levels without applying physically based hydrologic parameters, and also for the purpose to improve the understanding of complex groundwater systems and which is able to show the effects of hydrologic, meteorological and anthropogenic impacts on the groundwater conditions. Prediction of the future behaviour of the seawater intrusion process in the Gaza aquifer is thus of crucial importance to safeguard the already scarce groundwater resources in the region. In this study the coupled three-dimensional groundwater flow and density-dependent solute transport model SEAWAT, as implemented in Visual MODFLOW, is applied to the Gaza coastal aquifer system to simulate the location and the dynamics of the saltwater–freshwater interface in the aquifer in the time period 2000-2010. A very good agreement between simulated and observed TDS salinities with a correlation coefficient of 0.902 and 0.883 for both steady-state and transient calibration is obtained. After successful calibration of the solute transport model, simulation of future management scenarios for the Gaza aquifer have been carried out, in order to get a more comprehensive view of the effects of the artificial recharge planned in the Gaza strip for some time on forestall, or even to remedy, the presently existing adverse aquifer conditions, namely, low groundwater heads and high salinity by the end of the target simulation period, year 2040. To that avail, numerous management scenarios schemes are examined to maintain the ground water system and to control the salinity distributions within the target period 2011-2040. In the first, pessimistic scenario, it is assumed that pumping from the aquifer continues to increase in the near future to meet the rising water demand, and that there is not further recharge to the aquifer than what is provided by natural precipitation. The second, optimistic scenario assumes that treated surficial wastewater can be used as a source of additional artificial recharge to the aquifer which, in principle, should not only lead to an increased sustainable yield of the latter, but could, in the best of all cases, revert even some of the adverse present-day conditions in the aquifer, i.e., seawater intrusion. This scenario has been done with three different cases which differ by the locations and the extensions of the injection-fields for the treated wastewater. The results obtained with the first (do-nothing) scenario indicate that there will be ongoing negative impacts on the aquifer, such as a higher propensity for strong seawater intrusion into the Gaza aquifer. This scenario illustrates that, compared with 2010 situation of the baseline model, at the end of simulation period, year 2040, the amount of saltwater intrusion into the coastal aquifer will be increased by about 35 %, whereas the salinity will be increased by 34 %. In contrast, all three cases of the second (artificial recharge) scenario group can partly revert the present seawater intrusion. From the water budget point of view, compared with the first (do nothing) scenario, for year 2040, the water added to the aquifer by artificial recharge will reduces the amount of water entering the aquifer by seawater intrusion by 81, 77and 72 %, for the three recharge cases, respectively. Meanwhile, the salinity in the Gaza aquifer will be decreased by 15, 32 and 26% for the three cases, respectively.

Estimation of electronic coupling in π -stacked donor-bridge-acceptor systems: correction of the two-state model

Comparison of donor-acceptor electronic couplings calculated within two-state and three-state models suggests that the two-state treatment can provide unreliable estimates of Vda because of neglecting the multistate effects. We show that in most cases accurate values of the electronic coupling in a π stack, where donor and acceptor are separated by a bridging unit, can be obtained as Ṽ da = (E2 - E1) μ12 Rda + (2 E3 - E1 - E2) 2 μ13 μ23 Rda2, where E1, E2, and E3 are adiabatic energies of the ground, charge-transfer, and bridge states, respectively, μij is the transition dipole moments between the states i and j, and Rda is the distance between the planes of donor and acceptor. In this expression based on the generalized Mulliken-Hush approach, the first term corresponds to the coupling derived within a two-state model, whereas the second term is the superexchange correction accounting for the bridge effect. The formula is extended to bridges consisting of several subunits. The influence of the donor-acceptor energy mismatch on the excess charge distribution, adiabatic dipole and transition moments, and electronic couplings is examined. A diagnostic is developed to determine whether the two-state approach can be applied. Based on numerical results, we showed that the superexchange correction considerably improves estimates of the donor-acceptor coupling derived within a two-state approach. In most cases when the two-state scheme fails, the formula gives reliable results which are in good agreement (within 5%) with the data of the three-state generalized Mulliken-Hush model

Numerical simulation of baroclinic waves with a parameterized boundary layer

A dry three-dimensional baroclinic life cycle model is used to investigate the role of turbulent fluxes of heat and momentum within the boundary layer on mid-latitude cyclones. Simulations are performed of life cycles for two basic states, both with and without turbulent fluxes. The different basic states produce cyclones with contrasting frontal and mesoscale-flow structures. The analysis focuses on the generation of potential-vorticity (PV) in the boundary layer and its subsequent transport into the free troposphere. The dynamic mechanism through which friction mitigates a barotropic vortex is that of Ekman pumping. This has often been assumed to be also the dominant mechanism for baroclinic developments. The PV framework highlights an additional, baroclinic mechanism. Positive PV is generated baroclinically due to friction to the north-east of a surface low and is transported out of the boundary layer by a cyclonic conveyor belt flow. The result is an anomaly of increased static stability in the lower troposphere which restricts the growth of the baroclinic wave. The reduced coupling between lower and upper levels can be sufficient to change the character of the upper-level evolution of the mature wave. The basic features of the baroclinic damping mechanism are robust for different frontal structures, with and without turbulent heat fluxes, and for the range of surface roughness found over the oceans.

Evaluation of the Met Office global forecast model using Geostationary Earth Radiation Budget (GERB) data

Simulations of the top-of-atmosphere radiative-energy budget from the Met Office global numerical weather-prediction model are evaluated using new data from the Geostationary Earth Radiation Budget (GERB) instrument on board the Meteosat-8 satellite. Systematic discrepancies between the model simulations and GERB measurements greater than 20 Wm-2 in outgoing long-wave radiation (OLR) and greater than 60 Wm-2 in reflected short-wave radiation (RSR) are identified over the period April-September 2006 using 12 UTC data. Convective cloud over equatorial Africa is spatially less organized and less reflective than in the GERB data. This bias depends strongly on convective-cloud cover, which is highly sensitive to changes in the model convective parametrization. Underestimates in model OLR over the Gulf of Guinea coincide with unrealistic southerly cloud outflow from convective centres to the north. Large overestimates in model RSR over the subtropical ocean, greater than 50 Wm-2 at 12 UTC, are explained by unrealistic radiative properties of low-level cloud relating to overestimation of cloud liquid water compared with independent satellite measurements. The results of this analysis contribute to the development and improvement of parametrizations in the global forecast model.