Amélioration de la résolution spatiale de simulations de neige du modèle SNOWPACK dans un contexte de l'accès à la nourriture du caribou de Peary

Le caribou de Peary, désigné en voie de disparition, n’est pas épargné par les changements climatiques. Par le passé, des hivers successifs caractérisés par des conditions météorologiques extrêmes ont entrainé des déclins importants de population en quelques années, pouvant aller jusqu’à 98 %. L’augmentation des épisodes de redoux hivernaux et de pluies sur neige réduit les conditions d’accès à la nourriture de cette sous-espèce. Ces conditions ont pour conséquence d’augmenter la densité des couches de neige dans le manteau neigeux, ce qui empêche le caribou d’avoir accès au fourrage couvrant le sol en hiver. Dans cet esprit, l’outil de spatialisation de SNOWPACK dans l’Arctique (OSSA) développé dans Ouellet et al. (2016) permet la spatialisation des conditions d’accès à la nourriture du caribou de Peary en utilisant le modèle de simulation du couvert nival SNOWPACK. Le paramètre du couvert nival utilisé est l’épaisseur cumulée au-delà d’un seuil fixe de densité durant la saison hivernale (ECD). L'OSSA fournit un résultat d’une résolution spatiale de 32 km puisque les données météorologiques utilisées sont les données de réanalyses du North American Regional Reanalysis (NARR) qui possède une résolution de 32 km. Cette résolution grossière ne permet pas de documenter et prédire la migration locale des différentes populations sur les îles de l'archipel arctique canadien. L’objectif principal de ce projet est donc d’évaluer le potentiel d'une approche de raffinement spatial de l'OSSA à une résolution de 1 km. Afin d’affiner la résolution spatiale de la simulation de l’ECD, des données de pente et de l’albédo du sol à une résolution de 1 km ont été utilisées. Avant d’effectuer les simulations à haute résolution, la sensibilité de l’ECD à ces deux paramètres du terrain a été testée. Les simulations préliminaires ont permis de démontrer que plus la pente est élevée, plus l’ECD sera faible. Également, il a été identifié que la pente va affecter l’ECD à partir d’un seuil de 3 degré. L’albédo du sol a aussi un impact significatif sur l’ECD, mais à un niveau moins important que la pente. Finalement, la comparaison des résultats à faible et haute résolution a pu démontrer que l’approche de raffinement spatial appliquée permet d’obtenir une information plus détaillée des conditions d’accès à la nourriture du caribou de Peary. Les résultats d’ECD obtenus à 1 km de résolution montrent des écarts avec l’ECD à 32 km de résolution pouvant dépasser les 2000 cm. Finalement, cette étude montre l’intérêt d’automatiser cette approche afin de pouvoir spatialiser les conditions d’accès à la nourriture à une résolution de 1 km et de prédire certaines micro-variabilités dans les déplacements futurs des caribous de Peary en fonction des changements climatiques.

Simulations of droplet dispersion in the wakes of cylinders and icing tunnel spray bars

Simulations of droplet dispersion behind cylinder wakes and downstream of icing tunnel spray bars were conducted. In both cases, a range of droplet sizes were investigated numerically with a Lagrangian particle trajectory approach while the turbulent air flow was investigated with a hybrid Reynolds-Averaged Navier-Stokes/Large-Eddy Simulations approach scheme. In the first study, droplets were injected downstream of a cylinder at sub-critical conditions (i.e. with laminar boundary layer separation). A stochastic continuous random walk (CRW) turbulence model was used to capture the effects of sub-grid turbulence. Small inertia droplets (characterized by small Stokes numbers) were affected by both the large-scale and small-scale vortex structures and closely followed the air flow, while exhibiting a dispersion consistent with that of a scalar flow field. Droplets with intermediate Stokes numbers were centrifuged by the vortices to the outer edges of the wake, yielding an increased dispersion. Large Stokes number droplets were found to be less responsive to the vortex structures and exhibited the least dispersion. Particle concentration was also correlated with vorticity distribution which yielded preferential bias effects as a function of different particle sizes. This trend was qualitatively similar to results seen in homogenous isotropic turbulence, though the influence of particle inertia was less pronounced for the cylinder wake case. A similar study was completed for droplet dispersion within the Icing Research Tunnel (IRT) at the NASA Glenn Research Center, where it is important to obtain a nearly uniform liquid water content (LWC) distribution in the test section (to recreate atmospheric icing conditions).. For this goal, droplets are diffused by the mean and turbulent flow generated from the nozzle air jets, from the upstream spray bars, and from the vertical strut wakes. To understand the influence of these three components, a set of simulations was conducted with a sequential inclusion of these components. Firstly, a jet in an otherwise quiescent airflow was simulated to capture the impact of the air jet on flow turbulence and droplet distribution, and the predictions compared well with experimental results. The effects of the spray bar wake and vertical strut wake were then included with two more simulation conditions, for which it was found that the air jets were the primary driving force for droplet dispersion, i.e. that the spray bar and vertical strut wake effects were secondary.

Wind turbine rotor blade monitoring using digital image correlation: a comparison to aeroelastic simulations of a multi-megawatt wind turbine

Optical full-field measurement methods such as Digital Image Correlation (DIC) provide a new opportunity for measuring deformations and vibrations with high spatial and temporal resolution. However, application to full-scale wind turbines is not trivial. Elaborate preparation of the experiment is vital and sophisticated post processing of the DIC results essential. In the present study, a rotor blade of a 3.2 MW wind turbine is equipped with a random black-and-white dot pattern at four different radial positions. Two cameras are located in front of the wind turbine and the response of the rotor blade is monitored using DIC for different turbine operations. In addition, a Light Detection and Ranging (LiDAR) system is used in order to measure the wind conditions. Wind fields are created based on the LiDAR measurements and used to perform aeroelastic simulations of the wind turbine by means of advanced multibody codes. The results from the optical DIC system appear plausible when checked against common and expected results. In addition, the comparison of relative out-of-plane blade deflections shows good agreement between DIC results and aeroelastic simulations.

Automatization of feeding the heat flux data to water circulation simulations of recovery boilers

Tässä työssä perehdytään soodakattiloiden vesikiertomallin rakentamiseen. Työn päätavoitteena on kehittää simulointimallia varten taulukkolaskentapohja, jonka avulla soodakattilan lämpövuotietoja on yksinkertaista ja nopeaa käsitellä ja siirtää Apros 6 -simulointiohjelmaan. Lisäksi tarkoituksena on pyrkiä automatisoimaan työvaiheet mahdollisimman pitkälle, jolloin vesikiertolaskennan tekeminen yksinkertaistuisi, yhtenäistyisi ja tarkentuisi. Tämä on mahdollista Excel- makrojen ja Apros 6:n uusien toimintojen avulla. Apros 6:ssa on nyt mahdollista hyödyntää SCL- komentotiedostoja, joiden avulla sujuva tiedonsiirto Aproksen ja Excelin välillä vodaan toteuttaa. Vesikiertolaskentaan käytettävän datan käsittely on aikaisemmin ollut työlästä ja sen tarkkuus on pitkälti riippunut mallintajasta. Tässä diplomityössä päästään hyödyntämään uusimpia ja realistisempia soodakattiloiden CFD- malleja, joiden avulla pystytään luomaan aikaisempaa tarkemmat lämpövuojakaumat soodakattilan lämpöpinnoille. Tämä muutos parantaa vesikiertolaskennan tarkkuutta. Työn kokeellisessa osassa uutta Excel laskentatyökalua ja uusia lämpövuoarvoja testataan käytännössä. Eräs vanha Apros- vesikiertomalli päivitetään uusilla lämpövuoarvoilla ja sen rakenteeseen tehdään muutoksia tarkkuuden parantamiseksi. Uuden mallin toimivuutta testataan myös 115 %:n kapasiteetilla ja tutkitaan kuinka kyseinen vesikiertopiiri reagoi suurempaan lämpötehoon. Näitä kolmea eri tilannetta vertaillaan toisiinsa ja tarkastellaan eroavaisuuksia niiden vesi-höyrypiireissä.

Amélioration de la technique des anneaux piézoélectriques (P-RAT) à l'aide des simulations 3D

La vitesse des ondes de cisaillement est généralement mesurée en laboratoire en utilisant des éléments piézoélectriques comme les bender elements (BE). Cependant, ces techniques présentent certains problèmes au niveau de l’émission à la fois des ondes primaires et de cisaillement, les effets de champ proche, les effets de bords, et l’incertitude au niveau de l’interprétation du signal. Une nouvelle technique, baptisée technique des anneaux piézoélectriques (P-RAT) a été développée dans le laboratoire géotechnique de l'Université de Sherbrooke afin de minimiser / éliminer les difficultés associées aux autres techniques, en particulier, la pénétration des échantillons, obligatoire pour la technique BE. Cette étude présente une description de la technique P-RAT ainsi que les résultats des simulations numériques réalisées avec le code informatique COMSOL afin d'étudier l'interaction entre les composantes du P-RAT et l'échantillon testé (sol ou solide). L’étude démontre l’efficacité du concept de la méthode P-RAT et présente des modifications pour améliorer la fiabilité et la performance de la méthode P-RAT afin d’étendre son applicabilité dans le domaine du génie civil. L’implémentation de la dernière génération de P-RAT dans une cellule triaxiale et une autre œdométrique était l’aboutissement de cette étude.

Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface

The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and allowed us to predict the dynamic behavior of hCx46wt and the cataract related mutant hCx46N188T as well as two artificial mutants hCx46N188Q and hCx46N188D. Within the 50 ns simulation time the docked complex composed of the mutants dissociate while hCx46wt remains stable. The data indicates that one hCx46 molecule forms 5-7 hydrogen bonds (HBs) with the counterpart connexin of the opposing connexon. These HBs appear essential for a stable docking of the connexons as shown by the simulation of an entire gap junction channel and were lost for all the tested mutants. The data described here are related to the research article entitled "The cataract related mutation N188T in human connexin46 (hCx46) revealed a critical role for residue N188 in the docking process of gap junction channels" (Schadzek et al., 2015) [1].

Calibration and simulations of SIXS-P's response to energetic particles

The Solar Intensity X-ray and particle Spectrometer (SIXS) on board BepiColombo's Mercury Planetary Orbiter (MPO) will study solar energetic particles moving towards Mercury and solar X-rays on the dayside of Mercury. The SIXS instrument consists of two detector sub-systems; X-ray detector SIXS-X and particle detector SIXS-P. The SIXS-P subdetector will detect solar energetic electrons and protons in a broad energy range using a particle telescope approach with five outer Si detectors around a central CsI(Tl) scintillator. The measurements made by the SIXS instrument are necessary for other instruments on board the spacecraft. SIXS data will be used to study the Solar X-ray corona, solar flares, solar energetic particles, the Hermean magnetosphere, and solar eruptions. The SIXS-P detector was calibrated by comparing experimental measurement data from the instrument with Geant4 simulation data. Calibration curves were produced for the different side detectors and the core scintillator for electrons and protons, respectively. The side detector energy response was found to be linear for both electrons and protons. The core scintillator energy response to protons was found to be non-linear. The core scintillator calibration for electrons was omitted due to insufficient experimental data. The electron and proton acceptance of the SIXS-P detector was determined with Geant4 simulations. Electron and proton energy channels are clean in the main energy range of the instrument. At higher energies, protons and electrons produce non-ideal response in the energy channels. Due to the limited bandwidth of the spacecraft's telemetry, the particle measurements made by SIXS-P have to be pre-processed in the data processing unit of the SIXS instrument. A lookup table was created for the pre-processing of data with Geant4 simulations, and the ability of the lookup table to provide spectral information from a simulated electron event was analysed. The lookup table produces clean electron and proton channels and is able to separate protons and electrons. Based on a simulated solar energetic electron event, the incident electron spectrum cannot be determined from channel particle counts with a standard analysis method.

Three-dimensional kinetic simulations of active suspensions: effect of chemotaxis and steric interaction

In this work, the effects of chemotaxis and steric interactions in active suspensions are analyzed by extending the kinetic model proposed by Saintillan and Shelley [1, 2]. In this model, a conservation equation for the active particle configuration is coupled to the Stokes equation for the flow arising from the force dipole exerted by the particles on the fluid. The fluid flow equations are solved spectrally and the conservation equation is solved by second-order finite differencing in space and second-order Adams-Bashforth time marching. First, the dynamics in suspensions of oxytactic run-and-tumble bacteria confined in thin liquid films surrounded by air is investigated. These bacteria modify their tumbling behavior by making temporal comparisons of the oxygen concentration, and, on average, swim towards high concentrations of oxygen. The kinetic model proposed by Saintillan and Shelley [1, 2] is modified to include run-and-tumble effects and oxygentaxis. The spatio-temporal dynamics of the oxygen and bacterial concentration are analyzed. For small film thicknesses, there is a weak migration of bacteria to the boundaries, and the oxygen concentration is high inside the film as a result of diffusion; both bacterial and oxygen concentrations quickly reach steady states. Above a critical film thickness (approximately 200 micron), a transition to chaotic dynamics is observed and is characterized by turbulent-like 3D motion, the formation of bacterial plumes, enhanced oxygen mixing and transport into the film, and hydrodynamic velocities of magnitudes up to 7 times the single bacterial swimming speed. The simulations demonstrate that the combined effects of hydrodynamic interactions and oxygentaxis create collective three-dimensional instabilities which enhances oxygen availability for the bacteria. Our simulation results are consistent with the experimental findings of Sokolov et al. [3], who also observed a similar transition with increasing film thickness. Next, the dynamics in concentrated suspensions of active self-propelled particles in a 3D periodic domain are analyzed. We modify the kinetic model of Saintillan and Shelley [1, 2] by including an additional nematic alignment torque proportional to the local concentration in the equation for the rotational velocity of the particles, causing them to align locally with their neighbors (Doi and Edwards [4]). Large-scale three- dimensional simulations show that, in the presence of such a torque both pusher and puller suspensions are unstable to random fluctuations and are characterized by highly nematic structures. Detailed measures are defined to quantify the degree and direction of alignment, and the effects of steric interactions on pattern formation will be presented. Our analysis shows that steric interactions have a destabilizing effect in active suspensions.

Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations

In this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), in amine-amide local anesthetic, in a hydrated liquid crystal bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine. The partition of PLC induces the lateral expansion of the bilayer and a concomitant contraction in its thickness. PLC molecules are preferentially found in the hydrophobic acyl chains region, with a maximum probability at similar to 12 angstrom from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, vertical bar S-CD vertical bar, compared to neat bilayers, is found, in good agreement with experimental H-2-NMR studies. The decrease in vertical bar S-CD vertical bar induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region. (C) 2008 Wiley Periodicals, Inc.

INVESTIGATIONS INTO MECHANISMS UNDERLYING EXTREME WAVE FORMATIONS AND COMPUTATIONALLY INTENSIVE SIMULATIONS

Various mechanisms have been proposed to explain extreme waves or rogue waves in an oceanic environment including directional focusing, dispersive focusing, wave-current interaction, and nonlinear modulational instability. The Benjamin-Feir instability (nonlinear modulational instability), however, is considered to be one of the primary mechanisms for rogue-wave occurrence. The nonlinear Schrodinger equation is a well-established approximate model based on the same assumptions as required for the derivation of the Benjamin-Feir theory. Solutions of the nonlinear Schrodinger equation, including new rogue-wave type solutions are presented in the author's dissertation work. The solutions are obtained by using a predictive eigenvalue map based predictor-corrector procedure developed by the author. Features of the predictive map are explored and the influences of certain parameter variations are investigated. The solutions are rescaled to match the length scales of waves generated in a wave tank. Based on the information provided by the map and the details of physical scaling, a framework is developed that can serve as a basis for experimental investigations into a variety of extreme waves as well localizations in wave fields. To derive further fundamental insights into the complexity of extreme wave conditions, Smoothed Particle Hydrodynamics (SPH) simulations are carried out on an advanced Graphic Processing Unit (GPU) based parallel computational platform. Free surface gravity wave simulations have successfully characterized water-wave dispersion in the SPH model while demonstrating extreme energy focusing and wave growth in both linear and nonlinear regimes. A virtual wave tank is simulated wherein wave motions can be excited from either side. Focusing of several wave trains and isolated waves has been simulated. With properly chosen parameters, dispersion effects are observed causing a chirped wave train to focus and exhibit growth. By using the insights derived from the study of the nonlinear Schrodinger equation, modulational instability or self-focusing has been induced in a numerical wave tank and studied through several numerical simulations. Due to the inherent dissipative nature of SPH models, simulating persistent progressive waves can be problematic. This issue has been addressed and an observation-based solution has been provided. The efficacy of SPH in modeling wave focusing can be critical to further our understanding and predicting extreme wave phenomena through simulations. A deeper understanding of the mechanisms underlying extreme energy localization phenomena can help facilitate energy harnessing and serve as a basis to predict and mitigate the impact of energy focusing.

Understanding Co-translational Protein Targeting and Lithium Dendrite Formation through Free Energy Simulations and Coarse-Grained Models

We describe the application of alchemical free energy methods and coarse-grained models to study two key problems: (i) co-translational protein targeting and insertion to direct membrane proteins to the endoplasmic reticulum for proper localization and folding, (ii) lithium dendrite formation during recharging of lithium metal batteries. We show that conformational changes in the signal recognition particle, a central component of the protein targeting machinery, confer additional specificity during the the recognition of signal sequences. We then develop a three-dimensional coarse-grained model to study the long-timescale dynamics of membrane protein integration at the translocon and a framework for the calculation of binding free energies between the ribosome and translocon. Finally, we develop a coarse-grained model to capture the dynamics of lithium deposition and dissolution at the electrode interface with time-dependent voltages to show that pulse plating and reverse pulse plating methods can mitigate dendrite growth.

SIMULATIONS OF NEWTONIAN AND NON-NEWTONIAN FLOWS IN DEFORMABLE TUBES

Computational models for the investigation of flows in deformable tubes are developed and implemented in the open source computing environment OpenFOAM. Various simulations for Newtonian and non-Newtonian fluids under various flow conditions are carried out and analyzed. First, simulations are performed to investigate the flow of a shear-thinning, non-Newtonian fluid in a collapsed elastic tube and comparisons are made with experimental data. The fluid is modeled by means of the Bird-Carreau viscosity law. The computational domain of the deformed tube is constructed from data obtained via computer tomography imaging. Comparison of the computed velocity fields with the ultrasound Doppler velocity profile measurements show good agreement, as does the adjusted pressure drop along the tube's axis. Analysis of the shear rates show that the shear-thinning effect of the fluid becomes relevant in the cross-sections with the biggest deformation. The peristaltic motion is simulated by means of upper and lower rollers squeezing the fluid along a tube. Two frames of reference are considered. In the moving frame the computational domain is fixed and the coordinate system is moving with the roller speed, and in the fixed frame the roller is represented by a deforming mesh. Several two-dimensional simulations are carried out for Newtonian and non-Newtonian fluids. The effect of the shear-thinning behavior of the fluid on the transport efficiency is examined. In addition, the influence of the roller speed and the gap width between the rollers on the xxvii transport efficiency is discussed. Comparison with experimental data is also presented and different types of moving waves are implemented. In addition, the influence of the roller speed and the gap width between the rollers on the transport efficiency is discussed. Comparison with experimental data is also presented and different types of moving waves are implemented.

Power spectrum model of visual masking: simulations and empirical data

In the study of the spatial characteristics of the visual channels, the power spectrum model of visual masking is one of the most widely used. When the task is to detect a signal masked by visual noise, this classical model assumes that the signal and the noise are previously processed by a bank of linear channels and that the power of the signal at threshold is proportional to the power of the noise passing through the visual channel that mediates detection. The model also assumes that this visual channel will have the highest ratio of signal power to noise power at its output. According to this, there are masking conditions where the highest signal-to-noise ratio (SNR) occurs in a channel centered in a spatial frequency different from the spatial frequency of the signal (off-frequency looking). Under these conditions the channel mediating detection could vary with the type of noise used in the masking experiment and this could affect the estimation of the shape and the bandwidth of the visual channels. It is generally believed that notched noise, white noise and double bandpass noise prevent off-frequency looking, and high-pass, low-pass and bandpass noises can promote it independently of the channel's shape. In this study, by means of a procedure that finds the channel that maximizes the SNR at its output, we performed numerical simulations using the power spectrum model to study the characteristics of masking caused by six types of one-dimensional noise (white, high-pass, low-pass, bandpass, notched, and double bandpass) for two types of channel's shape (symmetric and asymmetric). Our simulations confirm that (1) high-pass, low-pass, and bandpass noises do not prevent the off-frequency looking, (2) white noise satisfactorily prevents the off-frequency looking independently of the shape and bandwidth of the visual channel, and interestingly we proved for the first time that (3) notched and double bandpass noises prevent off-frequency looking only when the noise cutoffs around the spatial frequency of the signal match the shape of the visual channel (symmetric or asymmetric) involved in the detection. In order to test the explanatory power of the model with empirical data, we performed six visual masking experiments. We show that this model, with only two free parameters, fits the empirical masking data with high precision. Finally, we provide equations of the power spectrum model for six masking noises used in the simulations and in the experiments.