Three models for surface stress loading effect on a micromechanical cantilever are proposed as concentrated moment acting at the free end (Model I), concentrated moment plus axial force acting at the free end (Model II), and uniformly distributed surface force acting along the microcantilever (Model III). Solution to Model I loading is based on the Stoney formula, assuming that the microcantilever is subjected to pure bending and deformed with a constant curvature. Model II takes into account the clamping effect in such a way that an additional axial force is introduced. The deflections resulting from Models I and II surface stress loading effect are solved by Euler-Bernoulli beam theory. In Model III, the effect of surface stress is modeled as uniformly distributed surface force that causes both uniformly distributed bending moment and axial force acting along the axis of the microcantilever. The energy method is then used to obtain the governing equation and boundary conditions for Model III displacement. Comparison of the results obtained by the three models with those by the finite element method and experiment indicates that Model III is the most realistic model for surface stress loading effect to obtain the deflection of a microcantilever. Model III for surface stress loading effect is then used to demonstrate the applications of a microcantilever in sensor technology through the measurement of tip deflection under an atomic adsorption as the source of surface stress. Dual attractive or repulsive characteristics of interactions between a pair of mercury atoms are described in terms of Lennard-Jones potential. The force per unit atomic spacing induced by the adjacent free surface atoms of a monolayer is then computed using the potential. The sensitivities of atomic spacing and monolayer thickness to the tip-deflection of a microcantilever are studied in this research. / Master of Science

L'objectif ultime de ce travail est de fournir des méthodologies robustes et efficaces sur le plan des calculs pour la modélisation et la résolution des problèmes de contact adhésifs basés sur le potentiel de Lennard-Jones (LJ). Pour pallier les pièges théoriques et numériques du modèle LJ liés à ses caractéristiques nondéfinies et non-bornées, une méthode d'adaptativité en modèle est proposée pour résoudre le problème purement-LJ comme limite d'une séquence de problèmes multiniveaux construits de manière adaptative. Chaque membre de la séquence consiste en une partition modèle entre le modèle microscopique LJ et le modèle macroscopique de Signorini. La convergence de la méthode d'adaptativité est prouvée mathématiquement sous certaines hypothèses physiques et réalistes. D'un autre côté, la méthode asymptotique numérique (MAN) est adaptée et utilisée pour suivre avec précision les instabilités des problèmes de contact à grande échelle et souples. Les deux méthodes sont incorporées dans le cadre multiéchelle Arlequin pour obtenir une résolution précise, tout en réduisant les coûts de calcul. Dans la méthode d'adaptativité en modèle, pour capturer avec précision la localisation des zones d'intérêt (ZDI), une stratégie en deux résolutions est suggérée : une résolution macroscopique est utilisée comme une première estimation de la localisation de la ZDI. La méthode Arlequin est alors utilisée pour obtenir une résolution microscopique en superposant des modèles locaux aux modèles globaux. En outre, dans la stratégie MAN, la méthode Arlequin est utilisée pour supprimer les oscillations numériques, améliorer la précision et réduire le coût de calcul. / The ultimate goal of this work is to provide computationally efficient and robust methodologies for the modelling and solution of a class of Lennard-Jones (LJ) potential-based adhesive contact problems. To alleviate theoretical and numerical pitfalls of the LJ model related to its non-defined and nonbounded characteristics, a model-adaptivity method is proposed to solve the pure-LJ problem as the limit of a sequence of adaptively constructed multilevel problems. Each member of the sequence consists of a model partition between the microscopic LJ model and the macroscopic Signorini model. The convergence of the model-adaptivity method is proved mathematically under some physical and realistic assumptions. On the other hand, the asymptotic numerical method (ANM) is adapted to track accurately instabilities for soft contact problems. Both methods are incorporated in the Arlequin multiscale framework to achieve an accurate resolution at a reasonable computational cost. In the model-adaptivity method, to capture accurately the localization of the zones of interest (ZOI), a two-step strategy is suggested: a macroscopic resolution is used as the first guess of the ZOI localization, then the Arlequin method is used there to achieve a fine scale resolution. In the ANM strategy, the Arlequin method is also used to suppress numerical oscillations and improve accuracy.

Microcantilever sensor has gained much popularity because of its high sensitivity and selectivity. It consists of a micro-sized cantilever that is usually coated on one side with chemical/biological probe agents to generate strong attraction to target molecules. The interactions between the probe and target molecules induce surface stress that bends the microcantilever. This current work applied the molecular dynamics simulation to study the microcantilever system. Lennard-Jones potentials were used to model the target-target and target-probe interactions and bond bending potentials to model the solid cantilever beam. In addition, this work studied the effect of probe locations on the microcantilever deflection. The simulation results suggest that both target-target and target-probe interactions as well as the probe locations affect the arrangement of the bonds; in term of the bonding number, the area containing the bonded molecules, and the distances between them. All these factors influence the microcantilever deflection.

No description available.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Devido à sua importância, o chamado problema de Lennard-Jones tem atraído pesquisadores de diversos campos da ciência pura e aplicada. Tal problema resume-se em achar as coordenadas de um sistema no espaço Euclidiano tridimensional, as quais correspondem a um mínimo de um potencial de energia. Esse problema desempenha um papel de fundamental importância na determinação da estabilidade de moléculas em arranjos altamente ramificados, como das proteínas. A principal dificuldade para resolver o problema de Lennard-Jones decorre do fato de que a função objetivo é não-convexa e altamente não-linear com várias variáveis, apresentando, dessa forma, um grande número de mínimos locais. Neste trabalho, foram utilizados alguns métodos de otimização global estocástica, onde procurou-se comparar os resultados numéricos dos algoritmos, com o objetivo de verificar quais se adaptam melhor à minimização do referido potencial. No presente estudo, abordou-se somente micro agrupamentos possuindo de 3 a 10 átomos. Os resultados obtidos foram comparados também com o melhores resultados conhecidos atualmente na literatura. Os algoritmos de otimização utilizados foram todos implementados em linguagem C++. / Because of its importance, the so-called Lennard-Jones problem has attracted researchers from various fields of pure and applied science. This problem boils down to find the coordinates of a system with three-dimensional Euclidean space, which correspond to minimum potential energy. This problem plays a fundamental role in determining the stability of molecules in highly branched arrangement, such as proteins. The main difficulty in solving the problem of Lennard-Jones from the fact that the objective function is non-convex and highly nonlinear with several variables, thus presenting a large number of local minima. Here, we used some methods of stochastic global optimization, where we seek to compare the results of the numerical algorithm, in order to see which are better suited to the minimization of the potential. In this study, we addressed only micro groups having 3-10 atoms. The results were also compared with the currently best known results in literature. The optimization algorithms were all implemented in C + +.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Devido à sua importância, o chamado problema de Lennard-Jones tem atraído pesquisadores de diversos campos da ciência pura e aplicada. Tal problema resume-se em achar as coordenadas de um sistema no espaço Euclidiano tridimensional, as quais correspondem a um mínimo de um potencial de energia. Esse problema desempenha um papel de fundamental importância na determinação da estabilidade de moléculas em arranjos altamente ramificados, como das proteínas. A principal dificuldade para resolver o problema de Lennard-Jones decorre do fato de que a função objetivo é não-convexa e altamente não-linear com várias variáveis, apresentando, dessa forma, um grande número de mínimos locais. Neste trabalho, foram utilizados alguns métodos de otimização global estocástica, onde procurou-se comparar os resultados numéricos dos algoritmos, com o objetivo de verificar quais se adaptam melhor à minimização do referido potencial. No presente estudo, abordou-se somente micro agrupamentos possuindo de 3 a 10 átomos. Os resultados obtidos foram comparados também com o melhores resultados conhecidos atualmente na literatura. Os algoritmos de otimização utilizados foram todos implementados em linguagem C++. / Because of its importance, the so-called Lennard-Jones problem has attracted researchers from various fields of pure and applied science. This problem boils down to find the coordinates of a system with three-dimensional Euclidean space, which correspond to minimum potential energy. This problem plays a fundamental role in determining the stability of molecules in highly branched arrangement, such as proteins. The main difficulty in solving the problem of Lennard-Jones from the fact that the objective function is non-convex and highly nonlinear with several variables, thus presenting a large number of local minima. Here, we used some methods of stochastic global optimization, where we seek to compare the results of the numerical algorithm, in order to see which are better suited to the minimization of the potential. In this study, we addressed only micro groups having 3-10 atoms. The results were also compared with the currently best known results in literature. The optimization algorithms were all implemented in C + +.

Ce travail de thèse présente la modélisation théorique de l'expérience FORCA-G. L'objectif de cette expérience est la mesure des interactions à courte portée entre des atomes piégés dans un réseau optique et une surface massive à une grande précision. Nous nous sommes intéressés plus particulièrement à l'effet Casimir-Polder induit par la surface sur les atomes. Le but était de fournir la prédiction la plus précise possible des états atomiques. Ceci a consisté à considérer les effets de la température sur l'interaction Casimir-Polder et modéliser la surface de la manière la plus réaliste possible. Afin de résoudre le problème de divergence qu'impliquait un traitement perturbatif de l'interaction atome-surface, nous avons développé une méthode numérique pour un traitement non-perturbatif de l'interaction Casimir-Polder et modélisé l'interaction atome-surface à très courte distance par un potentiel de Lennard-Jones. Chaque effet et incertitude sur les états atomiques ont été évalués afin de déterminer s'ils seraient observables ou un facteur limitant en regard de la précision visée par l'expérience. Enfin nous nous sommes intéressés au cas d'un déséquilibre thermique entre la température du miroir et la température de l'environnement qui pourrait être induit par les lasers en présence ou un laser de chauffage. Nous avons calculé la correction du potentiel Casimir-Polder due au déséquilibre et évalué l'effet sur les niveaux d'énergie atomiques pour déterminer si cet effet pouvait être mesuré. / This thesis presents the theoretical modeling of the experiment FORCA-G. The purpose of this experiment is to measure short-range interactions between trapped atoms in an optical lattice and a massive surface with a high precision. We are focused on Casimir-Polder effect induced by the surface on the atoms. The aim was to give the most possible precise prediction of atomic states. This work took the temperature effects on Casimir-Polder interaction into account, modelled the surface of the experiment. In order to solve the divergence problem due to the perturbative treatment of the atom-surface interaction, we developed a digital method for a non-perturbative treatment of the Casimir-Polder interaction and modelled the short-range atom-surface interaction by a Lennard-Jones potential. Each effect and uncertainties on the atomic states were evaluated so that we know if they could be observable or a limiting factor compared to the experiment precision. Finally we were focused on an out of thermal equilibrium situation between the miroir and environment temperature which may be induced by the lasers. We computed the correction to the Casimir-Polder potential due to this disequilibrium and evaluated the effect on the atomic states.

No description available.