The primary objective of this work is to propose a state-of-the-art physics based multiscale modeling framework for simulating material phase change problems. Both ice melting and copper crystallization problems are selected to demonstrate this multiscale modeling and simulation. The computational methods employed in this thesis include: classical molecular dynamics, finite element method, phase-field method, and multiscale (nano/micro coupling) methods. Classical molecular dynamics (MD) is a well-known method to study material behaviors at atomic level. Due to the limit of MD, it is not realistic to provide a complete molecular model for simulations at large length and time scales. Continuum methods, including finite element methods, should be employed in this case. In this thesis, MD is employed to study phase change problems at the nanoscale. In order to study material phase change problems at the microscale, a thermal wave method one-way coupling with the MD and a phase-field method one-way coupling with MD are proposed. The thermal wave method is more accurate than classical thermal diffusion for the study of heat transfer problems especially in crystal based structures. The second model is based on the well-known phase-field method. It is modified to respond to the thermal propagation in the crystal matrix by the thermal wave method, as well as modified to respond to temperature gradients and heat fluxes by employing the Dual-Phase-Lag method. Both methods are coupled with MD to obtain realistic results. It should be noted that MD simulations can be conducted to obtain material/thermal properties for microscopic and/or macroscopic simulations for the purpose of hierarchical/sequential multiscale modeling. These material parameters include thermal conductivity, specific heat, latent heat, and relaxation time. Other type of interfacial parameters that occur during the phase change process, such as nucleus shape, interfacial energy, interfacial thickness, etc., are also obtained by MD simulation since these have so far been too difficult to measure experimentally. I consider two common phase change phenomena, ice melting and copper crystallization, in this thesis. For the case of ice melting, MD is first employed to study its phase change process and obtain thermal properties of ice and water. Several potential models are used. I conduct simulations of both bulk ice and ice/water contacting cases. It is found that various potential models result in similar melting phenomena, especially melting speed. Size effects are also studied and it is found that the melting time is longer for larger bulk ice segments but that the average melting speed is size dependent. There is no size effect for the melting speed at ice/water interface at the nanoscale if the same temperature gradient is applied. The melting speed of ice should depend on the temperature gradient. To study ice melting at the microscale, the thermal wave model is employed with parameters obtained from MD simulations. It is found that ice melting speed is scale, for both length scale and time scale, dependent. For the case of copper crystallization, an EAM potential is first employed to conduct MD simulations for studying the copper crystallization process at the nanoscale. I obtain thermal properties and interfacial parameters, including thermal diffusion coefficient, latent heat, relaxation time, interfacial thickness, interfacial energy and the anisotropy coefficients, and nucleus shape etc. A central symmetry parameter is used to identify an atom in solid state or liquid state. And then an initial nucleus shape is obtained and used as the input for microscale simulation, in which the phase-field method is used to study copper crystallization at the microscale.

A one-dimensional model of a heterogeneous material consisting of a matrix with embedded separated particles is considered, and the melting or solidification of the particles is investigated. The matrix is in imperfect contact with the particles, and the lumped capacity approximation applies to each individual particle. Heat is generated inside the particles or is transferred from the matrix to the particles coupled through a contact conductance. The matrix is not allowed to change phase and energy is either generated inside the matrix or transferred from the boundaries, which is initially conducted through the matrix material. The physical model of this coupled, two-step heat transfer process is solved using the energy method. The investigation is conducted in several phases using a building block approach. First, a lumped capacity system during phase transition is studied, then a one-dimensional homogeneous material during phase change is investigated, and finally the one-dimensional heterogeneous material is analyzed. A numerical solution based on the finite difference method is used to solve the model equations. This method allows for any kind of boundary conditions, any combination of material properties, particle sizes and contact conductance. In addition, computer programs, using Mathematica, are developed for the lumped capacity system, homogeneous material, and heterogeneous material. Results show the effects of control volume thickness, time step, contact conductance, material properties, internal sources, and external sources. / Master of Science

Les conditions actuelles de réchauffement de la planète ont mené aux pays du monde à s'engager dans la durabilité et l’efficacité énergétique et la réduction des émissions de gaz à effet de serre. En tant que troisième consommateur d'énergie, le bâtiment représente un élément clé envers l'efficacité énergétique et de la stabilisation de la température globale. Plusieurs solutions existent pour la réalisation de ces objectifs, et les travaux présentés tout au long de cette thèse concernent un composant solaire particulier à la construction externe du bâtiment, appelé cheminée solaire. Cette thèse de doctorat porte sur l'analyse expérimentale et numérique des dispositifs de stockage d'énergie, sous forme de matériaux à changement de phase (PCM), afin d'optimiser les performances de cette technologie solaire. Le but de cette étude est de caractériser l’impact des panneaux Rubitherm RT44 PCM sur une cheminée solaire en laboratoire et in situ afin de permettre une comparaison avec la version classique. De plus, un modèle numérique a été développé et testé dans le but d'obtenir un outil numérique capable de représenter le comportement d'une cheminée solaire. Enfin, une optimisation à deux objectifs du modèle numérique de cheminée solaire intégrée PCM a été réalisée afin de déterminer certains des paramètres optimaux de ce type de technologie afin d’obtenir le flux d’air sortant le plus élevé possible, tout en maintenant une température suffisamment élevée dans la cheminée atteindre la gamme de fusion des PCM. / The current global warming conditions have led nations across the world to commit into energetic sustainability and greenhouse gas emission reduction. Being the third greatest energetic consumer, the building represents a major key towards energy efficiency and global temperature stabilization. Several solutions exist for the accomplishment of these goals, and the works presented throughout this dissertation concerns a particular external building solar-driven component known as solar chimney. This PhD thesis focuses on the experimental and numerical analysis of energy storage devices, in the form of Phase Changing Materials (PCMs), for the optimisation of the performance of this solar technology. The aim of this study is to characterize the impact of Rubitherm RT44 PCM panels on a solar chimney under laboratory and in-situ conditions to carry out a comparison against the classic version. Additionally, a numerical model was developed and tested in the interest of obtaining a numerical tool capable of representing the behaviour of a solar chimney. Finally a bi-objective optimization of the PCM integrated solar chimney numerical model was carried out in order to determine some of the optimal parameters of this type of technology to obtain the highest exiting air flow, all while maintaining a high enough temperature across the chimney to reach the fusion range of the PCMs.

In this master thesis, several cooling systems for PV-systems have been looked into by doing a smaller literature review and then a cooling module for a BIPV-panel was built out from the knowledge gathered. The cooling module used a PCM material separated into 12 bags and then placed in a 3x4 shaped pattern fastened to an aluminium plate that in turn was placed on the back of a PV-panel. This was tested in first a pilot test and then tested outdoors on panels with insulation on its back to simulate BIPV-panels. Temperature data from behind the panel was gathered with and without the cooling module and then compared with each other with added ambient temperature. It was found that the PCM cooled down the panels during similar weather conditions where the outside temperature and the amount of clouds where approximately the same, and it was also found that PCM technologies needs to be more optimised in terms of its material use, the amount of material, and its arrangement for it to be used in PV-panels. An economical calculation was made and it was found that it wasn't economically viable as it takes 14 years for the PV-panel with cooling to pay for itself while it takes 13 years for the PV-panel with cooling to pay for itself. These results are then discussed in comparison to other systems and earlier work done. / I denna exjobbsrapport så har ett antal olika kylningssystem till PV-paneler setts igenom genom en mindre litteraturstudie. Därefter byggdes en kylningsmodul för en BIPV utifrån den kunskapen som samlats in. Kylningsmodulen använde sig utav ett PCM material som var uppdelat mellan 12 påsar som placerades i ett 3x4 mönster som fästs på baksidan av en aluminiumplåt som i sin tur placerades på baksidan utav PV-panelen. Denna testades först i ett pilottest och sedan utomhus på paneler som isoleras baktill för att simulera BIPV-paneler. Temperaturdata samlades in från panelens baksida, med och utan kylnings modul, som sedan jämfördes med varandra samt omgivningens temperatur. Slutsatsen är att PCM kyler panelen under liknande väderförhållanden där ute temperaturen och molnigheten var ungefär densamma, men att PCM behöver optimeras mer i form av användningen av materialet, mängden av material, och hur det sätts upp som kylning på PV-paneler. En ekonomisk kalkyl genomfördes som visar att det inte är ekonomiskt gångbart eftersom det tar 14 för PV-panelen med kylning att betala av sig själv medan det tar 13 år för PV-panelen utan kylning att göra det. Dessa resultat diskuteras sedan i jämförelse med andra system och tidigare arbeten som gjorts inom området.