Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides

The bond formation between an oxide surface and oxygen, which is of importance for numerous surface reactions including catalytic reactions, is investigated within the framework of hybrid density functional theory that includes nonlocal Fock exchange. We show that there exists a linear correlation between the adsorption energies of oxygen on LaMO3 (M = Sc–Cu) surfaces obtained using a hybrid functional (e.g., Heyd–Scuseria–Ernzerhof) and those obtained using a semilocal density functional (e.g., Perdew–Burke–Ernzerhof) through the magnetic properties of the bulk phase as determined with a hybrid functional. The energetics of the spin-polarized surfaces follows the same trend as corresponding bulk systems, which can be treated at a much lower computational cost. The difference in adsorption energy due to magnetism is linearly correlated to the magnetization energy of bulk, that is, the energy difference between the spin-polarized and the non-spin-polarized solutions. Hence, one can estimate the correction ...

Assessment of turbulence model predictions for a centrifugal compressor simulation

Steady-state computational fluid dynamics (CFD) simulations are an essential tool in the design process of centrifugal compressors. Whilst global parameters, such as pressure ratio and efficiency, can be predicted with reasonable accuracy, the accurate prediction of detailed compressor flow fields is a much more significant challenge. Much of the inaccuracy is associated with the incorrect selection of turbulence model. The need for a quick turnaround in simulations during the design optimisation process, also demands that the turbulence model selected be robust and numerically stable with short simulation times.
In order to assess the accuracy of a number of turbulence model predictions, the current study used an exemplar open CFD test case, the centrifugal compressor ‘Radiver’, to compare the results of three eddy viscosity models and two Reynolds stress type models. The turbulence models investigated in this study were (i) Spalart-Allmaras (SA) model, (ii) the Shear Stress Transport (SST) model, (iii) a modification to the SST model denoted the SST-curvature correction (SST-CC), (iv) Reynolds stress model of Speziale, Sarkar and Gatski (RSM-SSG), and (v) the turbulence frequency formulated Reynolds stress model (RSM-ω). Each was found to be in good agreement with the experiments (below 2% discrepancy), with respect to total-to-total parameters at three different operating conditions. However, for the off-design conditions, local flow field differences were observed between the models, with the SA model showing particularly poor prediction of local flow structures. The SST-CC showed better prediction of curved rotating flows in the impeller. The RSM-ω was better for the wake and separated flow in the diffuser. The SST model showed reasonably stable, robust and time efficient capability to predict global and local flow features.

Personal and Public Involvement Consultation Scheme (PDF 149KB)

The current structure of the health and social care system in Northern Ireland has its origins in the Review of Public Administration (RPA) which was initiated by the Northern Ireland Executive in June 2002. The purpose of RPA was to review Northern Ireland’s system of public administration with a view to putting in place a modern, citizen-centred, accountable and high quality system of public administration. The structure was designed to be more streamlined and accountable and aimed at maximising resources for front-line services and ensuring that people have access to high quality health and social care. Another key feature is the placement of public health and wellbeing firmly at the centre of the system, with a greater emphasis on prevention and support for vulnerable people to live independently in the community for as long as possible.  

The Firefighters' Pension Scheme (Transitional and Consequential Provisions) Regulations (Northern Ireland) 2016 (PDF 115KB)

Consultation Response Report From 24 November 2015 until 14 December 2015 the Department ran a targeted consultation in relation to the HMT requirement to introduce modifications to primary legislation as a result of the introduction of the Firefighters’ Pension Scheme (2015) from 1 April 2015.  

Analysis of irregular microstrip structures using a full wave MoM scheme

[EN]This article presents the results obtained in the analysis of irregular microstrip structures using a full wave method of moments scheme. The irregular microstrip structures are divided into rectangular subdomains. The EFIE is discretized an solved over the subdomains using a Galerkin type scheme. Base and weight functions are piece wise sinusoidals (PWS) or triangular. Delta gap voltage generators are used as sources]. Green functions are computed using a freely available library developed by our research group. All the calculations are carried out in the so called ”spatial domain” so there is no need of using regular grids during the discretization process.

Modélisation d'éléments finis pour les interactions fluide-structure

Cette thèse concerne la modélisation des interactions fluide-structure et les méthodes numériques qui s’y rattachent. De ce fait, la thèse est divisée en deux parties. La première partie concerne l’étude des interactions fluide-structure par la méthode des domaines fictifs. Dans cette contribution, le fluide est incompressible et laminaire et la structure est considérée rigide, qu’elle soit immobile ou en mouvement. Les outils que nous avons développés comportent la mise en oeuvre d’un algorithme fiable de résolution qui intégrera les deux domaines (fluide et solide) dans une formulation mixte. L’algorithme est basé sur des techniques de raffinement local adaptatif des maillages utilisés permettant de mieux séparer les éléments du milieu fluide de ceux du solide que ce soit en 2D ou en 3D. La seconde partie est l’étude des interactions mécaniques entre une structure flexible et un fluide incompressible. Dans cette contribution, nous proposons et analysons des méthodes numériques partitionnées pour la simulation de phénomènes d’interaction fluide-structure (IFS). Nous avons adopté à cet effet, la méthode dite «arbitrary Lagrangian-Eulerian» (ALE). La résolution fluide est effectuée itérativement à l’aide d’un schéma de type projection et la structure est modélisée par des modèles hyper élastiques en grandes déformations. Nous avons développé de nouvelles méthodes de mouvement de maillages pour aboutir à de grandes déformations de la structure. Enfin, une stratégie de complexification du problème d’IFS a été définie. La modélisation de la turbulence et des écoulements à surfaces libres ont été introduites et couplées à la résolution des équations de Navier-Stokes. Différentes simulations numériques sont présentées pour illustrer l’efficacité et la robustesse de l’algorithme. Les résultats numériques présentés attestent de la validité et l’efficacité des méthodes numériques développées.

Small scale turbulence and mixing in semi-enclosed seas (Persian Gulf)

Turbulence and internal waves are probably important in generating layered structures in frontal region of marine environments (e.g. near river plumes outflow into the sea). Here we investigate the role of normal modes of internal waves in generation of layered structure in a part of Persian Gulf where river plume inters and in some laboratory experiments. The model prediction and observations show that layers so formed have a thickness of about 2m based on salinity variations with depth, but layers (about 5m) based on horizontal velocity profiles. Laboratory experiments with a plume outflow in a Filling Box profile also generate normal mode layered structure with 21H=0.5 (where A is layer thickness and H is the plume depth). In these experiments as Re of the flow is smaller than the Re of field flow. The normal modes are substantially dissipated with depth. Typical values of dissipation factor is about 0(100). This factor for field observation is 0(10) which is still substantial. Qualitative comparison between layered structure in field and laboratory is good. It should be emphasized that field observation is for semi-enclosed seas but the laboratory experiments are for enclosed region. Hence some of the discrepancies in the results of two cases are inevitable. Layered structures in marine environments are also produced by double diffusive convection. In this region this should be studied separately.

Wave and turbulence measurements at a tidal energy site

This work presents the analysis of wave and turbulence measurements collected at a tidal energy site. A new method is introduced to produce more consistent and rigorous estimations of the velocity fluctuations power spectral densities. An analytical function is further proposed to fit the observed spectra and could be input to the numerical models predicting power production and structural loading on tidal turbines. Another new approach is developed to correct for the effect of the Doppler noise on the high frequencies power spectral densities. The analysis of velocity time series combining wave and turbulent contributions demonstrates that the turbulent motions are coherent throughout the water column, rendering the wave coherence-based methods not applicable to our dataset. To avoid this problem, an alternative approach relying on the pressure data collected by the ADCP is introduced and shows appreciable improvement in the wave-turbulence separation.

Detached eddy simulation of unsteady turbulent flows in the draft tube of a bulb turbine

Les aspirateurs de turbines hydrauliques jouent un rôle crucial dans l’extraction de l’énergie disponible. Dans ce projet, les écoulements dans l’aspirateur d’une turbine de basse chute ont été simulés à l’aide de différents modèles de turbulence dont le modèle DDES, un hybride LES/RANS, qui permet de résoudre une partie du spectre turbulent. Déterminer des conditions aux limites pour ce modèle à l’entrée de l’aspirateur est un défi. Des profils d’entrée 1D axisymétriques et 2D instationnaires tenant compte des sillages et vortex induits par les aubes de la roue ont notamment été testés. Une fluctuation artificielle a également été imposée, afin d’imiter la turbulence qui existe juste après la roue. Les simulations ont été effectuées pour deux configurations d’aspirateur du projet BulbT. Pour la deuxième, plusieurs comparaisons avec des données expérimentales ont été faites pour deux conditions d’opération, à charge partielle et dans la zone de baisse rapide du rendement après le point de meilleur rendement. Cela a permis d’évaluer l’efficacité et les lacunes de la modélisation turbulente et des conditions limites à travers leurs effets sur les quantités globales et locales. Les résultats ont montrés que les structures tourbillonnaires et sillages sortant de la roue sont adéquatement résolus par les simulations DDES de l’aspirateur, en appliquant les profils instationnaires bidimensionnels et un schéma de faible dissipation pour le terme convectif. En outre, les effets de la turbulence artificielle à l’entrée de l’aspirateur ont été explorés à l’aide de l’estimation de l’intermittence du décollement, de corrélations en deux points, du spectre d’énergie et du concept de structures cohérentes lagrangiennes. Ces analyses ont montré que les détails de la dynamique de l’écoulement et de la séparation sont modifiés, ainsi que les patrons des lignes de transport à divers endroits de l’aspirateur. Cependant, les quantités globales comme le coefficient de récupération de l’aspirateur ne sont pas influencées par ces spécificités locales.

Ionospheric Turbulence Near the Upper Hybrid Layer: Theory and Experiment

The thesis presents experimental results, simulations, and theory on turbulence excited in magnetized plasmas near the ionosphere’s upper hybrid layer. The results include: The first experimental observations of super small striations (SSS) excited by the High-Frequency Auroral Research Project (HAARP) The first detection of high-frequency (HF) waves from the HAARP transmitter over a distance of 16x10^3 km The first simulations indicating that upper hybrid (UH) turbulence excites electron Bernstein waves associated with all nearby gyroharmonics Simulation results that indicate that the resulting bulk electron heating near the upper hybrid (UH) resonance is caused primarily by electron Bernstein waves parametrically excited near the first gyroharmonic. On the experimental side we present two sets of experiments performed at the HAARP heating facility in Alaska. In the first set of experiments, we present the first detection of super-small (cm scale) striations (SSS) at the HAARP facility. We detected density structures smaller than 30 cm for the first time through a combination of satellite and ground based measurements. In the second set of experiments, we present the results of a novel diagnostic implemented by the Ukrainian Antarctic Station (UAS) in Verdansky. The technique allowed the detection of the HAARP signal at a distance of nearly 16 Mm, and established that the HAARP signal was injected into the ionospheric waveguide by direct scattering off of dekameter-scale density structures induced by the heater. On the theoretical side, we present results of Vlasov simulations near the upper hybrid layer. These results are consistent with the bulk heating required by previous work on the theory of the formation of descending artificial ionospheric layers (DIALs), and with the new observations of DIALs at HAARP’s upgraded effective radiated power (ERP). The simulations that frequency sweeps, and demonstrate that the heating changes from a bulk heating between gyroharmonics, to a tail acceleration as the pump frequency is swept through the fourth gyroharmonic. These simulations are in good agreement with experiments. We also incorporate test particle simulations that isolate the effects of specific wave modes on heating, and we find important contributions from both electron Bernstein waves and upper hybrid waves, the former of which have not yet been detected by experiments, and have not been previously explored as a driver of heating. In presenting these results, we analyzed data from HAARP diagnostics and assisted in planning the second round of experiments. We integrated the data into a picture of experiments that demonstrated the detection of SSS, hysteresis effects in simulated electromagnetic emission (SEE) features, and the direct scattering of the HF pump into the ionospheric waveguide. We performed simulations and analyzed simulation data to build the understanding of collisionless heating near the upper hybrid layer, and we used these simulations to show that bulk electron heating at the upper hybrid layer is possible, which is required by current theories of DAIL formation. We wrote a test particle simulation to isolate the effects of electron Bernstein waves and upper hybrid layers on collisionless heating, and integrated this code to work with both the output of Vlasov simulations and the input for simulations of DAIL formation.

Laser beam control, combining, and propagation in atmospheric turbulence

This dissertation is concerned with the control, combining, and propagation of laser beams through a turbulent atmosphere. In the first part we consider adaptive optics: the process of controlling the beam based on information of the current state of the turbulence. If the target is cooperative and provides a coherent return beam, the phase measured near the beam transmitter and adaptive optics can, in principle, correct these fluctuations. However, for many applications, the target is uncooperative. In this case, we show that an incoherent return from the target can be used instead. Using the principle of reciprocity, we derive a novel relation between the field at the target and the scattered field at a detector. We then demonstrate through simulation that an adaptive optics system can utilize this relation to focus a beam through atmospheric turbulence onto a rough surface. In the second part we consider beam combining. To achieve the power levels needed for directed energy applications it is necessary to combine a large number of lasers into a single beam. The large linewidths inherent in high-power fiber and slab lasers cause random phase and intensity fluctuations occurring on sub-nanosecond time scales. We demonstrate that this presents a challenging problem when attempting to phase-lock high-power lasers. Furthermore, we show that even if instruments are developed that can precisely control the phase of high-power lasers; coherent combining is problematic for DE applications. The dephasing effects of atmospheric turbulence typically encountered in DE applications will degrade the coherent properties of the beam before it reaches the target. Finally, we investigate the propagation of Bessel and Airy beams through atmospheric turbulence. It has been proposed that these quasi-non-diffracting beams could be resistant to the effects of atmospheric turbulence. However, we find that atmospheric turbulence disrupts the quasi-non-diffracting nature of Bessel and Airy beams when the transverse coherence length nears the initial aperture diameter or diagonal respectively. The turbulence induced transverse phase distortion limits the effectiveness of Bessel and Airy beams for applications requiring propagation over long distances in the turbulent atmosphere.