Modelling the surface circulation and thermal structure of a tropical reservoir using three-dimensional hydrodynamic lake model and remote-sensing data

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Land use and thermal comfort in the county of Ourinhos, SP

This study aims to analyze the thermal comfort in urban areas for different land uses. The ENVImet microclimatic model has been used for urban boundary layer simulation, providing the following thermal comfort indexes: PMV (Predicted Mean Vote) and PPD (Predicted Percentage of Dissatisfaction). The chosen area covers the central area in the city of Ourinhos, located in southeastern Brazilian city, with subtropical climate. Four simulations were accomplished: an area with real buildings and vegetation on site, a “grassy” area where buildings have been replaced by grass in the central area, another grassy area, known as “grass/tree”, with additional trees in, and a final area called “Park” also grassy, where trees were added all over the area. The structures which showed thermal comfort within the ISO 7730 standards were the grassy area with no trees at 9 a.m., and a paved area, as well as the park area at 3 p.m. Other situations have presented values of PMV and PPD off the limits required by the rules; they were very close to those values. The only point that presented a far cry from the comfort required was the spot in the asphalt at 9 a.m. The other situations showed PMV and PPD values not far from the limits of comfort. Only the point on the asphalt showed values far from the limit of comfort at 9 a.m.

Numerical study of Mach number and thermal effects on sound radiation by a mixing layer

Mach number and thermal effects on the mechanisms of sound generation and propagation are investigated in spatially evolving two-dimensional isothermal and non-isothermal mixing layers at Mach number ranging from 0.2 to 0.4 and Reynolds number of 400. A characteristic-based formulation is used to solve by direct numerical simulation the compressible Navier-Stokes equations using high-order schemes. The radiated sound is directly computed in a domain that includes both the near-field aerodynamic source region and the far-field sound propagation. In the isothermal mixing layer, Mach number effects may be identified in the acoustic field through an increase of the directivity associated with the non-compactness of the acoustic sources. Baroclinic instability effects may be recognized in the non-isothermal mixing layer, as the presence of counter-rotating vorticity layers, the resulting acoustic sources being found less efficient. An analysis based on the acoustic analogy shows that the directivity increase with the Mach number can be associated with the emergence of density fluctuations of weak amplitude but very efficient in terms of noise generation at shallow angle. This influence, combined with convection and refraction effects, is found to shape the acoustic wavefront pattern depending on the Mach number.

Modeling of continuous thermal processing of a non-Newtonian liquid food under diffusive laminar flow in a tubular system

The classic conservative approach for thermal process design can lead to over-processing, especially for laminar flow, when a significant distribution of temperature and of residence time occurs. In order to optimize quality retention, a more comprehensive model is required. A model comprising differential equations for mass and heat transfer is proposed for the simulation of the continuous thermal processing of a non-Newtonian food in a tubular system. The model takes into account the contribution from heating and cooling sections, the heat exchange with the ambient air and effective diffusion associated with non-ideal laminar flow. The study case of soursop juice processing was used to test the model. Various simulations were performed to evaluate the effect of the model assumptions. An expressive difference in the predicted lethality was observed between the classic approach and the proposed model. The main advantage of the model is its flexibility to represent different aspects with a small computational time, making it suitable for process evaluation and design. (C) 2012 Elsevier Ltd. All rights reserved.

Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin

Molecular dynamics simulations of the model protein chignolin with explicit solvent were carried out, in order to analyze the influence of the Berendsen thermostat on the evolution and folding of the peptide. The dependence of the peptide behavior on temperature was tested with the commonly employed thermostat scheme consisting of one thermostat for the protein and another for the solvent. The thermostat coupling time of the protein was increased to infinity, when the protein is not in direct contact with the thermal bath, a situation known as minimally invasive thermostat. In agreement with other works, it was observed that only in the last situation the instantaneous temperature of the model protein obeys a canonical distribution. As for the folding studies, it was shown that, in the applications of the commonly utilized thermostat schemes, the systems are trapped in local minima regions from which it has difficulty escaping. With the minimally invasive thermostat the time that the protein needs to fold was reduced by two to three times. These results show that the obstacles to the evolution of the extended peptide to the folded structure can be overcome when the temperature of the peptide is not directly controlled.

Ranking Configurations of Shading Devices by Its Thermal and Luminous Performance

This paper evaluates the thermal and luminous performance of different louver configurations on an office room model located in Maceió-AL (Brazil), ranking the alternatives in a way that leads to choices for alternatives with potential balanced performance. Parametric analyses were done, based on computer simulations on software Troplux 5 and DesignBuilder 2. The variables examined were number of slats, slat slope and slat reflectance, considering the window facing North, South, East and West and a fixed shading mask for each orientation. Results refer to internal average illuminance and solar heat gains through windows. It was observed that configurations of shading devices with the same shading mask may have different luminous and thermal performance. The alternatives were ranked, so the information here produced has the potential to support decisions on designing shading devices in practice.

Numerical simulation of an ethanol turbulent spray flame with RANS and diffusion combustion model

A detailed numerical simulation of ethanol turbulent spray combustion on a rounded jet flame is pre- sented in this article. The focus is to propose a robust mathematical model with relatively low complexity sub- models to reproduce the main characteristics of the cou- pling between both phases, such as the turbulence modulation, turbulent droplets dissipation, and evaporative cooling effect. A RANS turbulent model is implemented. Special features of the model include an Eulerian– Lagrangian procedure under a fully two-way coupling and a modified flame sheet model with a joint mixture fraction– enthalpy b -PDF. Reasonable agreement between measured and computed mean profiles of temperature of the gas phase and droplet size distributions is achieved. Deviations found between measured and predicted mean velocity profiles are attributed to the turbulent combustion modeling adopted

Impact of thermal bridging on the performance of buildings using Light Steel Framing in Brazil

The Light Steel Framing building technology was introduced in Brazil in the late 1990s for the construction of residential houses. Because the design system was imported from the United States and is optimised to work well in that temperate climate, some modi fi cations must be made to adapt it for the Brazilian climate. The objective of this paper was to assess the impact of thermal bridging across enclosure elements on the thermal performance of buildings designed with Light Steel Framing in Brazil. The numerical simulation program EnergyPlus and a speci fi c method that considered the effects of metallic structures in the hourly simulations were used for the analysis. Two air-conditioned commercial buildings were used as case studies. The peak thermal load increased approximately 10% when an interior metal frame was included in the numerical simulations compared to non-metallic structures. Even when a metal frame panel was used only for vertical elements in the facade of a building with a conventional concrete structure, the simulations showed a 5% increase in annual energy use.

The impact of different surface parameterizations and vertical resolutions on the simulation of seabreeze episodes at the island of Fuerteventura

[EN] On 8-10 April 2007, several episodes of intense sea-breeze fronts were registered at the island of Fuerteventura (Canary Islands). The sea-breeze circulation was primary driven by daytime heating contrasts between land and the Atlantic Ocean during a period of weak trade winds. Numerical simulations of these events were carried out using the 3.1.1 version of the Weather Research and Forecasting (WRF) Model. Two different domains with 6.6-km and 2.2-km horizontal grid spacing and two sets with 27 and 51 vertical sigma levels were defined. The simulation was performed using two-way interactive nesting between the first and the second domain, using different land surface model parameterizations (Thermal diffusion, Noah LSM and RUC) for comparison. Initial conditions were provided by the NCAR Dataset analysis from April 2007, which were improved using surface and upper-air observations. The poster is focused on the 9 April episode.

Second law analysis and simulation techniques for the energy optimization of buildings

The research activity described in this thesis is focused mainly on the study of finite-element techniques applied to thermo-fluid dynamic problems of plant components and on the study of dynamic simulation techniques applied to integrated building design in order to enhance the energy performance of the building. The first part of this doctorate thesis is a broad dissertation on second law analysis of thermodynamic processes with the purpose of including the issue of the energy efficiency of buildings within a wider cultural context which is usually not considered by professionals in the energy sector. In particular, the first chapter includes, a rigorous scheme for the deduction of the expressions for molar exergy and molar flow exergy of pure chemical fuels. The study shows that molar exergy and molar flow exergy coincide when the temperature and pressure of the fuel are equal to those of the environment in which the combustion reaction takes place. A simple method to determine the Gibbs free energy for non-standard values of the temperature and pressure of the environment is then clarified. For hydrogen, carbon dioxide, and several hydrocarbons, the dependence of the molar exergy on the temperature and relative humidity of the environment is reported, together with an evaluation of molar exergy and molar flow exergy when the temperature and pressure of the fuel are different from those of the environment. As an application of second law analysis, a comparison of the thermodynamic efficiency of a condensing boiler and of a heat pump is also reported. The second chapter presents a study of borehole heat exchangers, that is, a polyethylene piping network buried in the soil which allows a ground-coupled heat pump to exchange heat with the ground. After a brief overview of low-enthalpy geothermal plants, an apparatus designed and assembled by the author to carry out thermal response tests is presented. Data obtained by means of in situ thermal response tests are reported and evaluated by means of a finite-element simulation method, implemented through the software package COMSOL Multyphysics. The simulation method allows the determination of the precise value of the effective thermal properties of the ground and of the grout, which are essential for the design of borehole heat exchangers. In addition to the study of a single plant component, namely the borehole heat exchanger, in the third chapter is presented a thorough process for the plant design of a zero carbon building complex. The plant is composed of: 1) a ground-coupled heat pump system for space heating and cooling, with electricity supplied by photovoltaic solar collectors; 2) air dehumidifiers; 3) thermal solar collectors to match 70% of domestic hot water energy use, and a wood pellet boiler for the remaining domestic hot water energy use and for exceptional winter peaks. This chapter includes the design methodology adopted: 1) dynamic simulation of the building complex with the software package TRNSYS for evaluating the energy requirements of the building complex; 2) ground-coupled heat pumps modelled by means of TRNSYS; and 3) evaluation of the total length of the borehole heat exchanger by an iterative method developed by the author. An economic feasibility and an exergy analysis of the proposed plant, compared with two other plants, are reported. The exergy analysis was performed by considering the embodied energy of the components of each plant and the exergy loss during the functioning of the plants.

Novel simulation methods for Coulomb and hydrodynamic interactions

This thesis presents new methods to simulate systems with hydrodynamic and electrostatic interactions. Part 1 is devoted to computer simulations of Brownian particles with hydrodynamic interactions. The main influence of the solvent on the dynamics of Brownian particles is that it mediates hydrodynamic interactions. In the method, this is simulated by numerical solution of the Navier--Stokes equation on a lattice. To this end, the Lattice--Boltzmann method is used, namely its D3Q19 version. This model is capable to simulate compressible flow. It gives us the advantage to treat dense systems, in particular away from thermal equilibrium. The Lattice--Boltzmann equation is coupled to the particles via a friction force. In addition to this force, acting on {it point} particles, we construct another coupling force, which comes from the pressure tensor. The coupling is purely local, i.~e. the algorithm scales linearly with the total number of particles. In order to be able to map the physical properties of the Lattice--Boltzmann fluid onto a Molecular Dynamics (MD) fluid, the case of an almost incompressible flow is considered. The Fluctuation--Dissipation theorem for the hybrid coupling is analyzed, and a geometric interpretation of the friction coefficient in terms of a Stokes radius is given. Part 2 is devoted to the simulation of charged particles. We present a novel method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. This algorithm scales linearly, too. We focus on the Molecular Dynamics version of the method and show that it is intimately related to the Car--Parrinello approach, while being equivalent to solving Maxwell's equations with freely adjustable speed of light. The Lagrangian formulation of the coupled particles--fields system is derived. The quasi--Hamiltonian dynamics of the system is studied in great detail. For implementation on the computer, the equations of motion are discretized with respect to both space and time. The discretization of the electromagnetic fields on a lattice, as well as the interpolation of the particle charges on the lattice is given. The algorithm is as local as possible: Only nearest neighbors sites of the lattice are interacting with a charged particle. Unphysical self--energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green's function. The method allows easy parallelization using standard domain decomposition. Some benchmarking results of the algorithm are presented and discussed.

Thermal fluctuations and boundary conditions in the lattice Boltzmann method

The lattice Boltzmann method is a popular approach for simulating hydrodynamic interactions in soft matter and complex fluids. The solvent is represented on a discrete lattice whose nodes are populated by particle distributions that propagate on the discrete links between the nodes and undergo local collisions. On large length and time scales, the microdynamics leads to a hydrodynamic flow field that satisfies the Navier-Stokes equation. In this thesis, several extensions to the lattice Boltzmann method are developed. In complex fluids, for example suspensions, Brownian motion of the solutes is of paramount importance. However, it can not be simulated with the original lattice Boltzmann method because the dynamics is completely deterministic. It is possible, though, to introduce thermal fluctuations in order to reproduce the equations of fluctuating hydrodynamics. In this work, a generalized lattice gas model is used to systematically derive the fluctuating lattice Boltzmann equation from statistical mechanics principles. The stochastic part of the dynamics is interpreted as a Monte Carlo process, which is then required to satisfy the condition of detailed balance. This leads to an expression for the thermal fluctuations which implies that it is essential to thermalize all degrees of freedom of the system, including the kinetic modes. The new formalism guarantees that the fluctuating lattice Boltzmann equation is simultaneously consistent with both fluctuating hydrodynamics and statistical mechanics. This establishes a foundation for future extensions, such as the treatment of multi-phase and thermal flows. An important range of applications for the lattice Boltzmann method is formed by microfluidics. Fostered by the "lab-on-a-chip" paradigm, there is an increasing need for computer simulations which are able to complement the achievements of theory and experiment. Microfluidic systems are characterized by a large surface-to-volume ratio and, therefore, boundary conditions are of special relevance. On the microscale, the standard no-slip boundary condition used in hydrodynamics has to be replaced by a slip boundary condition. In this work, a boundary condition for lattice Boltzmann is constructed that allows the slip length to be tuned by a single model parameter. Furthermore, a conceptually new approach for constructing boundary conditions is explored, where the reduced symmetry at the boundary is explicitly incorporated into the lattice model. The lattice Boltzmann method is systematically extended to the reduced symmetry model. In the case of a Poiseuille flow in a plane channel, it is shown that a special choice of the collision operator is required to reproduce the correct flow profile. This systematic approach sheds light on the consequences of the reduced symmetry at the boundary and leads to a deeper understanding of boundary conditions in the lattice Boltzmann method. This can help to develop improved boundary conditions that lead to more accurate simulation results.

Experimental Analysis and Numerical Simulation of Quench in Superconducting HTS Tapes and Coils

The quench characteristics of second generation (2 G) YBCO Coated Conductor (CC) tapes are of fundamental importance for the design and safe operation of superconducting cables and magnets based on this material. Their ability to transport high current densities at high temperature, up to 77 K, and at very high fields, over 20 T, together with the increasing knowledge in their manufacturing, which is reducing their cost, are pushing the use of this innovative material in numerous system applications, from high field magnets for research to motors and generators as well as for cables. The aim of this Ph. D. thesis is the experimental analysis and numerical simulations of quench in superconducting HTS tapes and coils. A measurements facility for the characterization of superconducting tapes and coils was designed, assembled and tested. The facility consist of a cryostat, a cryocooler, a vacuum system, resistive and superconducting current leads and signal feedthrough. Moreover, the data acquisition system and the software for critical current and quench measurements were developed. A 2D model was developed using the finite element code COMSOL Multiphysics R . The problem of modeling the high aspect ratio of the tape is tackled by multiplying the tape thickness by a constant factor, compensating the heat and electrical balance equations by introducing a material anisotropy. The model was then validated both with the results of a 1D quench model based on a non-linear electric circuit coupled to a thermal model of the tape, to literature measurements and to critical current and quench measurements made in the cryogenic facility. Finally the model was extended to the study of coils and windings with the definition of the tape and stack homogenized properties. The procedure allows the definition of a multi-scale hierarchical model, able to simulate the windings with different degrees of detail.

Simulation of Smart Materials

The aim of this thesis is the elucidation of structure-properties relationship of molecular semiconductors for electronic devices. This involves the use of a comprehensive set of simulation techniques, ranging from quantum-mechanical to numerical stochastic methods, and also the development of ad-hoc computational tools. In more detail, the research activity regarded two main topics: the study of electronic properties and structural behaviour of liquid crystalline (LC) materials based on functionalised oligo(p-phenyleneethynylene) (OPE), and the investigation on the electric field effect associated to OFET operation on pentacene thin film stability. In this dissertation, a novel family of substituted OPE liquid crystals with applications in stimuli-responsive materials is presented. In more detail, simulations can not only provide evidence for the characterization of the liquid crystalline phases of different OPEs, but elucidate the role of charge transfer states in donor-acceptor LCs containing an endohedral metallofullerene moiety. Such systems can be regarded as promising candidates for organic photovoltaics. Furthermore, exciton dynamics simulations are performed as a way to obtain additional information about the degree of order in OPE columnar phases. Finally, ab initio and molecular mechanics simulations are used to investigate the influence of an applied electric field on pentacene reactivity and stability. The reaction path of pentacene thermal dimerization in the presence of an external electric field is investigated; the results can be related to the fatigue effect observed in OFETs, that show significant performance degradation even in the absence of external agents. In addition to this, the effect of the gate voltage on a pentacene monolayer are simulated, and the results are then compared to X-ray diffraction measurements performed for the first time on operating OFETs.

THERMAL CHARACTERIZATION OF COMBUSTION CHAMBER COMPONENTS IN A GASOLINE TURBOCHARGED DIRECT INJECTION (GTDI) ENGINE

This report is a PhD dissertation proposal to study the in-cylinder temperature and heat flux distributions within a gasoline turbocharged direct injection (GTDI) engine. Recent regulations requiring automotive manufacturers to increase the fuel efficiency of their vehicles has led to great technological achievements in internal combustion engines. These achievements have increased the power density of gasoline engines dramatically in the last two decades. Engine technologies such as variable valve timing (VVT), direct injection (DI), and turbocharging have significantly improved engine power-to-weight and power-to-displacement ratios. A popular trend for increasing vehicle fuel economy in recent years has been to downsize the engine and add VVT, DI, and turbocharging technologies so that a lighter more efficient engine can replace a larger, heavier one. With the added power density, thermal management of the engine becomes a more important issue. Engine components are being pushed to their temperature limits. Therefore it has become increasingly important to have a greater understanding of the parameters that affect in-cylinder temperatures and heat transfer. The proposed research will analyze the effects of engine speed, load, relative air-fuel ratio (AFR), and exhaust gas recirculation (EGR) on both in-cylinder and global temperature and heat transfer distributions. Additionally, the effect of knocking combustion and fuel spray impingement will be investigated. The proposed research will be conducted on a 3.5 L six cylinder GTDI engine. The research engine will be instrumented with a large number of sensors to measure in-cylinder temperatures and pressures, as well as, the temperature, pressure, and flow rates of energy streams into and out of the engine. One of the goals of this research is to create a model that will predict the energy distribution to the crankshaft, exhaust, and cooling system based on normalized values for engine speed, load, AFR, and EGR. The results could be used to aid in the engine design phase for turbocharger and cooling system sizing. Additionally, the data collected can be used for validation of engine simulation models, since in-cylinder temperature and heat flux data is not readily available in the literature..