Assessing the scalability of multiphysics tools for modeling solidification and melting processes on parallel clusters

A comprehensive solution of solidification/melting processes requires the simultaneous representation of free surface fluid flow, heat transfer, phase change, nonlinear solid mechanics and, possibly, electromagnetics together with their interactions, in what is now known as multiphysics simulation. Such simulations are computationally intensive and the implementation of solution strategies for multiphysics calculations must embed their effective parallelization. For some years, together with our collaborators, we have been involved in the development of numerical software tools for multiphysics modeling on parallel cluster systems. This research has involved a combination of algorithmic procedures, parallel strategies and tools, plus the design of a computational modeling software environment and its deployment in a range of real world applications. One output from this research is the three-dimensional parallel multiphysics code, PHYSICA. In this paper we report on an assessment of its parallel scalability on a range of increasingly complex models drawn from actual industrial problems, on three contemporary parallel cluster systems.

Cold crucible melting of reactive metals using combined DC and AC magnetic fields

Cold crucible furnace is widely used for melting reactive metals for high quality castings. Although the water cooled copper crucible avoids contamination, it produces a low superheat of the melt. Experimental and theoretical investigations of the process showed that the increase of the supplied power to the furnace leads to a saturation in the temperature rise of the melt, and no significant increase of the melt superheat can be obtained. The computer model of theprocess has been developed to simulate the time dependent turbulent flow, heat transfer with phase change, and AC and DC magnetohydrodynamics in a time varying liquid metal envelope. The model predicts that the supermimposition of a strong DC field on top of the normal AC field reduces the level of turbulience and stirring in the liquid metal, thereby reducing the heat loss through the base of the crucible and increasing the superheat. The direct measurements of the temperature in the commercial size cold crucbile has confirmed the computer redictions and showed that the addition of a DC field increased the superheat in molten TiAl from ~45C (AC field only) to ~81C (DC+AC fields). The present paper reports further predictions of the effect of a dDC field on top of the AC field and compares these with experimental data.

Numerical simulation of microwave thawing using a coupled solver approach

Thawing of a frozen food product in a domestic microwave oven is numerically simulated using a coupled solver approach. The approach consists of a dedicated electromagnetic FDTD solver and a closely coupled UFVM multi-physics package. Two overlapping numerical meshes are defined; the food material and container were meshed for heat transfer and phase change solution, whilst the microwave oven cavity and waveguide were meshed for the microwave irradiation. The two solution domains were linked using a cross-mapping routine. This approach allowed the rotation of the food load to be captured. Power densities obtained on the structured FDTD mesh were interpolated onto the UFVM mesh for each timestep/turntable position. The UFVM solver utilised the power density data to advance the temperature and phase distribution solution. The temperature-dependant dielectric and thermo-physical properties of the food load were updated prior to revising the electromagnetic solution. Changes in thermal/electric properties associated with the phase transition were fully accounted for as well as heat losses from product to cavity. Two scenarios were investigated: a centric and eccentric placement on the turntable. Developing temperature fields predicted by the numerical solution are validated against experimentally obtained data. Presented results indicate the feasibility of fully coupled simulations of the microwave heating of a frozen product. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

A unified 3D model of the VAR process

A 3D time-dependent model of the VAR process has been developed using CFD techniques. The model solves the coupled field equations for fluid flow, heat transfer (including phase change) and electromagnetic field, for both the electrode and the ingot. The motion of the electic arc 'preferred spot' can be specified based on observations. Correlations are sought between the local gap height, resulting from instantaneous liquid pool surface shape and electrode tip shape, and the arc motion. The detailed behaviour of the melting film on the electrode tip is studies using a spectral free surface technique, which allows investigation of the drops' detachment and drip shorts.

Size Effects on Thin Film Ferroelectrics: Experiments on Isolated Single Crystal Sheets

Thin lamellae were cut from bulk single crystal BaTiO3 using a Focused Ion Beam Microscope. They were then removed and transferred onto single crystal MgO substrates, so that their functional properties could be measured independent of the original host bulk ferroelectric. The temperature dependence of the capacitance of these isolated single crystal films was found to be strongly bulk-like, demonstrating a sharp Curie anomaly, as well as Curie-Weiss behaviour. In addition, the sudden change in the remanent polarisation as a function of temperature at TC was characteristic of a first order phase change. The work represents a dramatic improvement on that previously published by M. M. Saad, P. Baxter, R. M. Bowman, J. M. Gregg, F. D. Morrison & J. F. Scott, J. Phys: Cond. Matt., 16 L451-L456 (2004), as critical shortcomings in the original specimen geometry, involving potential signal contributions from bulk BaTiO3, have now been obviated. That the functional properties of single crystal thin film lamellae are comparable to bulk, and not like those of conventionally deposited heteroegenous thin film systems, has therefore been confirmed.

Determination of the Physical Properties of Room Temperature Ionic Liquids Using a Love Wave Device

In this work, we have shown that a 100 MHz Love wave device can be used to determine whether room temperature ionic liquids (RTILs) are Newtonian fluids and have developed a technique that allows the determination of the density-viscosity product, rho eta of a Newtonian RTIL. In addition, a test for a Newtonian response was established by relating the phase change to insertion loss change. Five concentrations of a water-miscible RTIL and seven pure RTILs were measured. The changes in phase and insertion loss were found to vary linearly with the square root of the density-viscosity product for values up to (rho eta)(1/2) similar to 10 kg m(-2) s(-1/2). The square root of the density-viscosity product was deduced from the changes in either phase or insertion loss using glycerol as a calibration liquid. In both cases, the deduced values of rho eta agree well with those measured using viscosity and density meters. Miniaturization of the device, beyond that achievable with the lower-frequency quartz crystal microbalance approach, to measure smaller volumes is possible. The ability to fabricate Love wave and other surface acoustic wave sensors using planar metallization technologies gives potential for future integration into lab-on-a-chip analytical systems for characterizing ionic liquids.

Optical quantum memory for polarization qubits with V-type three-level atoms

We investigate an optical quantum memory scheme with V-type three-level atoms based on the controlled reversible inhomogeneous broadening (CRIB) technique. We theoretically show the possibility to store and retrieve a weak light pulse interacting with the two optical transitions of the system. This scheme implements a quantum memory for a polarization qubit - a single photon in an arbitrary polarization state - without the need of two spatially separated two-level media, thus offering the advantage of experimental compactness overcoming the limitations due to mismatching and unequal efficiencies that can arise in spatially separated memories. The effects of a relative phase change between the atomic levels, as well as of phase noise due to, for example, the presence of spurious electric and magnetic fields are analyzed.

Argamassas funcionais para uma construção sustentável

A aposta na sustentabilidade tem conduzido o mercado da construção a procurar novas soluções técnicas e novos materiais, que por serem mais eficientes, conseguem dar resposta aos requisitos cada vez mais exigentes deste sector. A aplicação dos conceitos de sustentabilidade não se pode restringir a novas construções, tendo que prever também as renovações e a reabilitação de edifícios antigos. Assim, novos materiais que sejam desenvolvidos, devem contemplar todas estas vertentes de utilização. Neste trabalho desenvolveram-se argamassas com novas funcionalidades, que contribuem para melhorar os níveis de sustentabilidade dos edifícios, através da incorporação de nanomateriais para armazenamento de calor latente e degradação de poluentes do ar interior. Estudou-se não só o impacto da incorporação destas nanopartículas no estado fresco e endurecido, mas também o seu desempenho do ponto de vista funcional quando integrados na estrutura da argamassa. É possível obter argamassas com capacidade para armazenar calor latente através da incorporação de um material de mudança de fase. Este material constituído por uma mistura de parafinas, consegue armazenar calor e libertálo posteriormente. As composições desenvolvidas podem ser aplicadas em novos projectos ou na reabilitação de edifícios contribuindo para reduzir o consumo energético, melhorando o conforto térmico no interior. Com a redução da factura energética obtém-se uma efectiva diminuição do impacto ambiental, energético e económico do edifício. Para além do armazenamento de calor latente, também se desenvolveram argamassas capazes de eliminar poluentes do ar interior e, simultaneamente, com capacidade de auto-limpeza. Utilizaram-se nanopartículas de dióxido de titânio como aditivo fotocatalítico, tendo-se analisado o efeito da introdução deste aditivo nas argamassas. As composições testadas demonstraram elevada capacidade fotocatalítica e de auto-limpeza, sem comprometer as suas propriedades no estado endurecido. Ao aplicar estas composições na camada de acabamento interior melhora-se a qualidade do ar no interior das habitações e reduz-se a necessidade de utilização de sistemas de ventilação. As argamassas funcionais contribuem para melhorar os níveis de sustentabilidade da construção, tendo impacto económico e ambiental em todo o ciclo de vida do edifício.

Chemical vapour deposition of vanadium oxide thermochromic thin films

Thermochromic materials change optical properties, such as transmittance or reflectance, with a variation in temperature. An ideal intelligent (smart) material will allow solar radiation in through a window in cold conditions, but reflect that radiation in warmer conditions. The variation in the properties is often associated with a phase change, which takes place at a definite temperature, and is normally reversible. Such materials are usually applied to window glass as thin films. This thesis presents the work on the development of thermochromic vanadium (IV) oxide (VO2) thin films – both undoped and doped with tungsten, niobium and gold nanoparticles – which could be employed as solar control coatings. The films were deposited using Chemical Vapour Deposition (CVD), using improved Atmospheric Pressure (APCVD), novel Aerosol Assisted (AACVD) and novel hybrid AP/AACVD techniques. The effects of dopants on the metalto- semiconductor transition temperature and transmittance/reflectance characteristics were also investigated. This work significantly increased the understanding of the mechanisms behind thermochromic behaviour, and resulted in thermochromic materials based on VO2 with greatly improved properties.

Cinética da transferência de calor em materiais com mudança de fase

É extensa a bibliografia dedicada a potenciais aplicações de materiais com mudança de fase na regulação térmica e no armazenamento de calor ou de frio. No entanto, a baixa condutividade térmica impõe limitações numa grande diversidade de aplicações com exigências críticas em termos de tempo de resposta curto ou com requisitos de elevada potência em ciclos de carga/descarga de calor latente. Foram desenvolvidos códigos numéricos no sentido de obter soluções precisas para descrever a cinética da transferência de calor com mudança de fase, com base em geometrias representativas, i.e. planar e esférica. Foram igualmente propostas soluções aproximadas, sendo identificados correspondentes critérios de validação em função das propriedades dos materiais de mudança de fase e de outros parâmetros relevantes tais como as escalas de tamanho e de tempo, etc. As referidas soluções permitiram identificar com rigor os fatores determinantes daquelas limitações, quantificar os correspondentes efeitos e estabelecer critérios de qualidade adequados para diferentes tipologias de potenciais aplicações. Os referidos critérios foram sistematizados de acordo com metodologias de seleção propostas por Ashby e co-autores, tendo em vista o melhor desempenho dos materiais em aplicações representativas, designadamente com requisitos ao nível de densidade energética, tempo de resposta, potência de carga/descarga e gama de temperaturas de operação. Nesta sistematização foram incluídos alguns dos compósitos desenvolvidos durante o presente trabalho. A avaliação das limitações acima mencionadas deu origem ao desenvolvimento de materiais compósitos para acumulação de calor ou frio, com acentuada melhoria de resposta térmica, mediante incorporação de uma fase com condutividade térmica muito superior à da matriz. Para este efeito, foram desenvolvidos modelos para otimizar a distribuição espacial da fase condutora, de modo a superar os limites de percolação previstos por modelos clássicos de condução em compósitos com distribuição aleatória, visando melhorias de desempenho térmico com reduzidas frações de fase condutora e garantindo que a densidade energética não é significativamente afetada. Os modelos elaborados correspondem a compósitos de tipo core-shell, baseados em microestruturas celulares da fase de elevada condutividade térmica, impregnadas com o material de mudança de fase propriamente dito. Além de visarem a minimização da fração de fase condutora e correspondentes custos, os modelos de compósitos propostos tiveram em conta a adequação a métodos de processamento versáteis, reprodutíveis, preferencialmente com base na emulsificação de líquidos orgânicos em suspensões aquosas ou outros processos de reduzidas complexidade e com base em materiais de baixo custo (material de mudança de fase e fase condutora). O design da distribuição microestrutural também considerou a possibilidade de orientação preferencial de fases condutoras com elevada anisotropia (p.e. grafite), mediante auto-organização. Outros estágios do projeto foram subordinados a esses objetivos de desenvolvimento de compósitos com resposta térmica otimizada, em conformidade com previsões dos modelos de compósitos de tipo core-shell, acima mencionadas. Neste enquadramento, foram preparados 3 tipos de compósitos com organização celular da fase condutora, com as seguintes características e metodologias: i) compósitos celulares parafina-grafite para acumulação de calor, preparados in-situ por emulsificação de uma suspensão de grafite em parafina fundida; ii) compósitos celulares parafina-Al2O3 para acumulação de calor, preparados por impregnação de parafina em esqueleto cerâmico celular de Al2O3; iii) compósitos celulares para acumulação de frio, obtidos mediante impregnação de matrizes celulares de grafite com solução de colagénio, após preparação prévia das matrizes de grafite celular. Os compósitos com esqueleto cerâmico (ii) requereram o desenvolvimento prévio de um método para o seu processamento, baseado na emulsificação de suspensões de Al2O3 em parafina fundida, com adequados aditivos dispersantes, tensioactivos e consolidantes do esqueleto cerâmico, tornando-o auto-suportável durante as fases posteriores de eliminação da parafina, até à queima a alta temperatura, originando cerâmicos celulares com adequada resistência mecânica. Os compósitos desenvolvidos apresentam melhorias significativos de condutividade térmica, atingindo ganhos superiores a 1 ordem de grandeza com frações de fase condutora inferior a 10 % vol. (4 W m-1 K-1), em virtude da organização core-shell e com o contributo adicional da anisotropia da grafite, mediante orientação preferencial. Foram ainda preparados compósitos de armazenamento de frio (iii), com orientação aleatória da fase condutora, obtidos mediante gelificação de suspensões de partículas de grafite em solução aquosa de colagénio. Apesar da estabilidade microestrutural e de forma, conferida por gelificação, estes compósitos confirmaram a esperada limitação dos compósitos com distribuição aleatória, em confronto com os ganhos alcançados com a organização de tipo core-shell.

Quasi steady state and dynamic hygrothermal performance of fibrous Hemp and Stone Wool insulations: Two innovative laboratory based investigations

Moisture and heat management properties of Hemp and Stone Wool insulations were studied by mounting them between a hot and a cold climate chamber. Both insulations were exposed to identical hygrothermal boundary conditions. Quasi steady state and dynamic tests were carried out at a range of relative humidity exposures. The likelihood of interstitial condensation was assessed and equivalent thermal conductivity values of the insulations were determined. The adsorption-desorption isotherms of the insulations were also determined in a dynamic vapour sorption (DVS) instrument. It was observed that the likelihood of condensation was higher in Stone Wool insulation than in Hemp insulation. Hemp insulation performed better in managing moisture due to its high hygric inertia and water absorption capacity. It was observed that the equivalent thermal conductivity of Stone Wool insulation was dependent on enthalpy flow and phase change of moisture. The equivalent thermal conductivity of Hemp insulation was close to its declared thermal conductivity in dynamic conditions when high relative humidity exposures were transient. In quasi steady state boundary conditions, when the insulation was allowed to reach the equilibrium moisture content at ranges of relative humidity, there was a moisture dependent increase of thermal conductivity in Hemp insulation.

Materiais de mudança de fase em revestimentos

Dissertação para obtenção do grau de Mestre em Engenharia Civil na Área de especialização em Edificações

CuxSnSx+1 (x = 2, 3) thin films grown by sulfurization of metallic precursors deposited by dc magnetron sputtering

We report the results of the growth of Cu-Sn-S ternary chalcogenide compounds by sulfurization of dc magnetron sputtered metallic precursors. Tetragonal Cu2SnS3 forms for a maximum sulfurization temperature of 350 ºC. Cubic Cu2SnS3 is obtained at sulfurization temperatures above 400 ºC. These results are supported by XRD analysis and Raman spectroscopy measurements. The latter analysis shows peaks at 336 cm-1, 351 cm-1 for tetragonal Cu2SnS3, and 303 cm-1, 355 cm-1 for cubic Cu2SnS3. Optical analysis shows that this phase change lowers the band gap from 1.35 eV to 0.98 eV. At higher sulfurization temperatures increased loss of Sn is expected in the sulphide form. As a consequence, higher Cu content ternary compounds like Cu3SnS4 grow. In these conditions, XRD and Raman analysis only detected orthorhombic (Pmn21) phase (petrukite). This compound has Raman peaks at 318 cm-1, 348 cm-1 and 295 cm-1. For a sulfurization temperature of 450 ºC the samples present a multi-phase structure mainly composed by cubic Cu2SnS3 and orthorhombic (Pmn21) Cu3SnS4. For higher temperatures, the samples are single phase and constituted by orthorhombic (Pmn21) Cu3SnS4. Transmittance and reflectance measurements were used to estimate a band gap of 1.60 eV. For comparison we also include the results for Cu2ZnSnS4 obtained using similar growth conditions.

Reabilitação energética de um edifício de serviços: convergência para NZEB

Dissertação de Natureza Científica para obtenção do grau de Mestre em Engenharia Civil na Área de Especialização de Edificações

Impact of considering the effects of latent heat on caldera-hosted hydrothermal systems

To investigate the thennal effects of latent heat in hydrothennal settings, an extension was made to the existing finite-element numerical modelling software, Aquarius. The latent heat algorithm was validated using a series of column models, which analysed the effects of penneability (flow rate), thennal gradient, and position along the two-phase curve (pressure). Increasing the flow rate and pressure increases displacement of the liquid-steam boundary from an initial position detennined without accounting for latent heat while increasing the thennal gradient decreases that displacement. Application to a regional scale model of a caldera-hosted hydrothennal system based on a representative suite of calderas (e.g., Yellowstone, Creede, Valles Grande) led to oscillations in the model solution. Oscillations can be reduced or eliminated by mesh refinement, which requires greater computation effort. Results indicate that latent heat should be accounted for to accurately model phase change conditions in hydrothennal settings.