Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Redes de rega de campos de golfe

Trabalho Final de Mestrado para obtenção do grau de Mestre em Engenharia Mecânica

Development of high specific strength components, with internal cellular structure, for several applications

Dissertação de mestrado em Engenharia Mecânica

Höyry- ja kaasuturbiinin mallintaminen prosessisimulointiohjelmaan

Tässä diplomityössä on mallinnettu höyry- ja kaasuturbiini Balas -prosessisimulointi-ohjelmaan. Balas on Valtion Teknillisen Tutkimuskeskuksen kehittämä simulointiohjelma, erityisesti paperi- ja selluteollisuuden prosessien staattiseen simulointiin. Työn tavoitteena on kehittää simulointimallit höyry- ja kaasuturbiinille, sekä tutkia niiden toimivuutta vertaamalla simulointeja mittaus- ja mitoitustietoihin. Työssä on muodostettu matemaattiset mallit höyryturbiinille, höyryturbiinin säätövyöhykkeelle sekä höyryturbiinin off-design laskennalle. Kaasuturbiinille muodostettiin toimintakäyrät, joiden avulla tarkastellaan sen toimintaa off-design tilanteessa. Komponentit mallinnettiin diplomityövaiheessa Matlab-ympäristöön, josta ne siirretään Balasiin erillisessä työvaiheessa. Malleissa on kiinnitetty huomiota erityisesti niiden helppokäyttöisyyteen ja monipuolisuuteen. Höyryturbiinimalleja testattiin simuloimalla erään paperitehtaan yhteydessä toimivan voimalaitoksen vastapaineturbiini säätövyöhykkeineen ja vertaamalla simulointituloksia tehtaan mittaustietoihin. Kaasuturbiinimallia testattiin vertaamalla GE Power MS 7001 kaasuturbiinin mitoitustietoja vastaavilla parametreilla simuloituun tapaukseen.

Análise estática de um guindaste de torre, utilizando o método dos elementos finitos

The finite element method is of great importance for the development and analysis of a new product being designed or already on the market, and that requires some specific request or special application. The tower crane, being an essential equipment for modern construction to increase productivity and safety on construction sites, is required for many types of special applications day after day, in many kinds of work. Paying attention to this growing need for handling special projects for the tower crane, faced with the importance and necessity of development and improvement of knowledge in more accurate and practical calculation methods such as the finite element method , for greater agility and precision in the response to a new project. The tower crane is defined by the maximum load moment that it can act with a certain amount of load. The tower crane which will be analyzed in this work , for example, is a tower crane with a resulting capacity of 85 Metric Tons which are considered basic dimensions data of a fisical tower crane of a crane company Liebherr in Guaratinguetá . Thus, the project analysis will begin with the threedimensional representation of the crane lines with AutoCAD software , conversion of this model to the format accepted ANSYS Workbench and completion of 3D modeling of structural components in Design module ANSYS software. After structural modeling is completed, the simulation is performed in static simulation of ANSYS Workbench software mode. The standards will be adopted to DIN (Deutsches Institut für Normung) and EN 14439 (Europäische Normung 14439) and some NR 's related to specific security class of tower cranes, which will be referred throughout the work

Seismically-Induced Rock-Slope Failure: Numerical Investigation using the Bonded Particle Model

Thesis (Ph.D.)--University of Washington, 2016-06

An electrical heart model incorporating real geometry and motion

Abstract—This paper describes an electrical model of the ventricles incorporating real geometry and motion. Cardiac geometry and motion is obtained from segmentations of multipleslice MRI time sequences. A static heart model developed previously is deformed to match the observed geometry using a novel shape registration algorithm. The resulting electrocardiograms and body surface potential maps are compared to a static simulation in the resting heart. These results demonstrate that introducing motion into the cardiac model modifies the ECG during the T wave at peak contraction of the ventricles.

Simulation and material calibration of ultra high strength steel (UHSS) S960 welded joint under static tensile test utilizing finite element method (FEM)

The aim of this work was to calibrate the material properties including strength and strain values for different material zones of ultra-high strength steel (UHSS) welded joints under monotonic static loading. The UHSS is heat sensitive and softens by heat due to welding, the affected zone is heat affected zone (HAZ). In this regard, cylindrical specimens were cut out from welded joints of Strenx® 960 MC and Strenx® Tube 960 MH, were examined by tensile test. The hardness values of specimens’ cross section were measured. Using correlations between hardness and strength, initial material properties were obtained. The same size specimen with different zones of material same as real specimen were created and defined in finite element method (FEM) software with commercial brand Abaqus 6.14-1. The loading and boundary conditions were defined considering tensile test values. Using initial material properties made of hardness-strength correlations (true stress-strain values) as Abaqus main input, FEM is utilized to simulate the tensile test process. By comparing FEM Abaqus results with measured results of tensile test, initial material properties will be revised and reused as software input to be fully calibrated in such a way that FEM results and tensile test results deviate minimum. Two type of different S960 were used including 960 MC plates, and structural hollow section 960 MH X-joint. The joint is welded by BöhlerTM X96 filler material. In welded joints, typically the following zones appear: Weld (WEL), Heat affected zone (HAZ) coarse grained (HCG) and fine grained (HFG), annealed zone, and base material (BaM). Results showed that: The HAZ zone is softened due to heat input while welding. For all the specimens, the softened zone’s strength is decreased and makes it a weakest zone where fracture happens while loading. Stress concentration of a notched specimen can represent the properties of notched zone. The load-displacement diagram from FEM modeling matches with the experiments by the calibrated material properties by compromising two correlations of hardness and strength.

Simulation of delamination in composites under quasi-static and fatigue loading using cohesive zone models

Es desenvolupa una eina de disseny per l'anàlisi de la tolerància al dany en composites. L'eina pot predir el inici i la propagació de fisures interlaminars. També pot ser utilitzada per avaluar i planificar la necessitat de reparar o reemplaçar components durant la seva vida útil. El model desenvolupat pot ser utilitzat tan per simular càrregues estàtiques com de fatiga. El model proposat és un model de dany termodinàmicament consistent que permet simular la delaminació en composites sota càrregues variables. El model es formula dins el context de la Mecànica del Dany, fent ús dels models de zona cohesiva. Es presenta un metodologia per determinar els paràmetres del model constitutiu que permet utilitzar malles d'elements finits més bastes de les que es poden usar típicament. Finalment, el model és també capaç de simular la delaminació produïda per càrregues de fatiga.

Simulation of glassy state relaxations in polymers: A static analysis of methyl group and methoxy group rotation in poly(vinyl methyl ether)

We show that the simple quasi-static technique, also called the adiabatic mapping technique, can be used to determine the energetics of rotation of methyl and methoxy groups in amorphous poly(vinyl methyl ether) even though the latter process is too slow to be amenable to direct molecular dynamics simulation. For the methyl group rotation, we find that the mean and standard deviation of the simulated rotational barrier heights agree well with experimental data from quasi-elastic neutron scattering. In the case of the methoxy groups we find that just 4% of the groups contribute more than 90% of the observed dielectric relaxation strength. The groups which make the most contribution are those which, by virtue of their particular conformation and local environment, have two alternative positions of similar energy.

Molecular dynamics simulation of liquid trimethylphosphine

Structural and dynamical properties of liquid trimethylphosphine (TMP), (CH(3))(3)P, as a function of temperature is investigated by molecular dynamics (MD) simulations. The force field used in the MD simulations, which has been proposed from molecular mechanics and quantum chemistry calculations, is able to reproduce the experimental density of liquid TMP at room temperature. Equilibrium structure is investigated by the usual radial distribution function, g(r), and also in the reciprocal space by the static structure factor, S(k). On the basis of center of mass distances, liquid TMP behaves like a simple liquid of almost spherical particles, but orientational correlation due to dipole-dipole interactions is revealed at short-range distances. Single particle and collective dynamics are investigated by several time correlation functions. At high temperatures, diffusion and reorientation occur at the same time range as relaxation of the liquid structure. Decoupling of these dynamic properties starts below ca. 220 K, when rattling dynamics of a given TMP molecules due to the cage effect of neighbouring molecules becomes important. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3624408]

Monte Carlo simulation of the basic features of the GE Millennium MG single photon emission computed tomography gamma camera

Objective - To describe and validate the simulation of the basic features of GE Millennium MG gamma camera using the GATE Monte Carlo platform. Material and methods - Crystal size and thickness, parallel-hole collimation and a realistic energy acquisition window were simulated in the GATE platform. GATE results were compared to experimental data in the following imaging conditions: a point source of 99mTc at different positions during static imaging and tomographic acquisitions using two different energy windows. The accuracy between the events expected and detected by simulation was obtained with the Mann–Whitney–Wilcoxon test. Comparisons were made regarding the measurement of sensitivity and spatial resolution, static and tomographic. Simulated and experimental spatial resolutions for tomographic data were compared with the Kruskal–Wallis test to assess simulation accuracy for this parameter. Results - There was good agreement between simulated and experimental data. The number of decays expected when compared with the number of decays registered, showed small deviation (≤0.007%). The sensitivity comparisons between static acquisitions for different distances from source to collimator (1, 5, 10, 20, 30cm) with energy windows of 126–154 keV and 130–158 keV showed differences of 4.4%, 5.5%, 4.2%, 5.5%, 4.5% and 5.4%, 6.3%, 6.3%, 5.8%, 5.3%, respectively. For the tomographic acquisitions, the mean differences were 7.5% and 9.8% for the energy window 126–154 keV and 130–158 keV. Comparison of simulated and experimental spatial resolutions for tomographic data showed no statistically significant differences with 95% confidence interval. Conclusions - Adequate simulation of the system basic features using GATE Monte Carlo simulation platform was achieved and validated.

Modelling and aerodynamic simulation of a vehicle and failure analysis of a laminated front fender

Master Thesis in Mechanical Engineering field of Maintenance and Production

Simulation of masonry out-of-plane failure modes by multi-body dynamics

The seismic assessment of the local failure modes in existing masonry buildings is currently based on the identification of the so-called local mechanisms, often associated with the out-of-plane wall behavior, whose stability is evaluated by static force-based approaches and, more recently, by some displacement-based proposals. Local mechanisms consist of kinematic chains of masonry portions, often regarded as rigid bodies, with geometric nonlinearity and concentrated nonlinearity in predefined contact regions (unilateral no-tension behavior, possible sliding with friction). In this work, the dynamic behavior of local mechanisms is simulated through multi-body dynamics, to obtain the nonlinear response with efficient time history analyses that directly take into account the characteristics of the ground motion. The amplification/filtering effects of the structure are considered within the input motion. The proposed approach is validated with experimental results of two full-scale shaking-table tests on stone masonry buildings: a sacco-stone masonry façade tested at Laboratório Nacional de Engenharia Civil and a two-storey double-leaf masonry building tested at European Centre for Training and Research in Earthquake Engineering (EUCENTRE).