Molecular machines are essential components of living organisms. They are highly efficient and robust, much more than their macroscopic analogs. This stimulated growing interest in construction of artificial molecular machines with a set of functions which may be controlled in a specific way. Such man-made molecular complexes are designed as the building blocks for future nanotechnological devices. During the last decades many new molecular machines have been synthesized and characterized by various experimental techniques. This significantly increased our knowledge about systems of such kind and their functioning. However, there are only a few real applications of molecular machines. This is because the fundamental principles of operation of such single-molecule systems are not well understood. Existing theoretical studies, although very helpful, are still very sparse. This is because the molecular machines are very complex systems, comprising up to thousands atoms. Thus the progress in our understanding of nanoscale materials is tightly related to development of efficient computational and theoretical methodologies. In this work we studied two large classes of molecular machines: surface-moving nanocars and molecular rotors/motors, working on the surfaces and in crystalline state. In particular we studied the role of the internal interactions of these machines as well as their interactions with the environment. This included the flexibility of the molecules, including the rotation of the nanocars' wheels, effects of surface and rotors symmetry, charge transfer effects as well as many other factors. We have found out relations which determine the properties of studied classes of molecular machines. The development of computational and theoretical methods was another essential part of this work. In particular we have developed a family of the surface-molecule interaction potentials, aimed to performing long time scale and molecular simulations of complex systems. We also developed a physics-based model of the charge transfer happening between metals and the nanocars. This opened new ways to control such molecular machines. We also developed a theoretical framework to predict response of molecular rotors on various types of driving. Finally, we developed new and improved existing rigid-body molecular dynamics methods and extensively used them in our studies of molecular machines. / Only volume 2 has been digitized.

Incremental sheet forming (ISF) is a novel metal shaping technology that is economically viable for low-volume manufacturing, customisation and rapid-prototyping. It uses a small tool that is controlled by a computer-numerically controlled sequence and the path taken by this tool over the sheet defines the product geometry. Little is currently known about how to design the tool-path to minimise geometric errors in the formed part. The work here addresses this problem by developing a model based tool-path optimisation scheme for ISF. The key issue is how to generate an efficient model for ISF to use within a path optimisation routine, since current simulation methods are too slow. A proportion of this thesis is dedicated to evaluating the applicability of the rigid plastic assumption for this purpose. Three numerical models have been produced: one based on small strain deformation, one based on limit analysis theory and another that approximates the sheet to a network of rods. All three models are formulated and solved as second-order cone programs (SOCP) and the limit analysis based model is the first demonstration of an upper-bound shell finite element (FE) problem solved as an SOCP. The models are significantly faster than commercially available FE software and simulations are compared with experimental and numerical data, from which it is shown the rigid plastic assumption is suitable for modelling deformation in ISF. The numerical models are still too slow for the path optimisation scheme, so a novel linearised model based on the concept of spatial impulse responses is also formulated and used in an optimal control based tool-path optimisation scheme for producing axisymmetric products with ISF. Off-line and on-line versions of the scheme are implemented on an ISF machine and it is shown that geometric errors are significantly reduced when using the proposed method. This work provides a new structured framework for tool-path design in ISF and it is also a novel use of feedback to compensate for geometrical errors in ISF.

This research has investigated the effect of tyre rutting of wheeled construction plant performance traversing in wet and deformable terrain, specifically clay and sand. The purpose was to translate the wheel rutting into performance reduction measured in drawbar-pull. The ultimate goal was to translate the power loss into practical effects on cost, time and other economic variations on construction projects that are characterised by movement of wheeled plant on long haulage deformable roads. In order to achieve this aim, mathematical modelling was deployed based on Newton’s laws of motion, principles of energy conservation and numerical integration. The model is based on a single rigid wheel because construction plant tyres are inflated to high pressure in order to support heavy loads thereby translating the flexible tyres into rigid mode. The results from the mathematical model were verified using a three stage robust verification process which included computational analysis based on two existing semi-empirical methods and real experimental data. Laboratory experiments using Mobility SF- 3713 were also used to check the validity of the results. The results from the mathematical model verify that a flexible tyre can operate in rigid mode if it encounters softer and wet ground. Results further indicate that the soil cohesion, angle of shearing resistance and moisture content play key roles in the subsequent power loss created by motion resistance. All the results from computational analysis and the experiments were found to be consistent with the mathematical model results. The study concludes that there is ample evidence to suggest that there is significant power loss associated with wheeled construction plant traversing in soft terrain which can be assessed. The study further concludes that a combination of economic decisions on variables must be considered with respect to existing ground conditions. This will considerably reduce uncertainty levels in cost and resource management on construction projects.

The wrist is one of the most complex joints in the human body. As such, the wrist joint is difficult to model due to the number of bones involved and its intricate soft tissue interactions. Many studies have attempted modeling the wrist previously; however, the majority of these studies simplify the joint into two-dimensions or idealized mechanical joints to reduce the complexity of the simulation. While these approaches still yield valuable information, the omission of a third-dimension or geometry defined movements limits the models’ usefulness in predicting joint function under non-idealized conditions. Therefore, the goal of this study was to develop a computational model of the wrist joint complex using commercially available software, whereby joint motion and behavior is dictated by highly accurate three-dimensional articular contact, ligamentous constraints, muscle loads, and external perturbations only. As such, a computational model of the human wrist was created using computed tomography (CT) images of a cadaver right upper extremity. Commercially available medical imaging software and three-dimensional computer aided design (CAD) software were used to reconstruct the osteoarticular surfaces and accurately add soft tissue constraints, as well as calculate kinematic motion simulations. The model was able to reproduce physiologic motion including flexion/extension and radial/ulnar deviation. Validation of the model was achieved by comparing predicted results from the model to the results of a published cadaveric experiment that analyzed wrist function under effects of various surgical procedures. The model was used to replicate the exact testing conditions prescribed for the experiment, and the model was able to accurately reproduce the trends and, in many instances, the magnitudes of the range of motion measurements in the study. Furthermore, the model can now be used to predict the magnitudes for the joint contact forces within the wrist as well as the tension developed in ligaments in hopes locating potential areas of concern after these surgical procedures have been conducted, including further development of arthritis in the wrist and ligament breakdown.

The glenohumeral joint is the most dislocated joint in the body due to the lack of bony constraints and dependence on soft tissue, primarily muscles and ligaments, to stabilize the joint. The goal of this study was to develop a computational model of the glenohumeral joint whereby joint behavior was dictated by articular contact, ligamentous constraints, muscle loading, and external perturbations. Validation of this computational model was achieved by comparing predicted results from the model to the results of a cadaveric experiment in which the relative contribution of muscles and ligaments to anterior joint stability was examined. The results showed the subscapularis to be critical to stabilization in both neutral and external rotations, the biceps stabilized the joint in neutral but not external rotation, and the inferior glenohumeral ligament resisted anterior displacement only in external rotation. Knowledge gained from this model could assist in pre-operative planning or the design of orthopedic implants. Use of this model as a companion to cadaveric testing could save valuable time and resources.

Nous étudions dans ce travail une méthode de type éléments finis dans le but de simuler le mouvement de particules rigides immergées. La méthode développée ici est une méthode de type domaine fictif. L'idée est de chercher un prolongement régulier de la solution exacte à tout le domaine fictif afin d'obtenir une solution régulière sur tout le domaine et retrouver l'ordre optimal de l'erreur avec des éléments d'ordre 1. Le prolongement régulier est cherché en minimisant une fonctionnelle dont le gradient est donné par la solution d'un nouveau problème fluide faisant intervenir une distribution simple couche dans le second membre. Nous faisons une analyse numérique, dans le cas scalaire, de l'approximation de cette distribution par une combinaison de masse de Dirac. Un des avantages de cette méthode est de pouvoir utiliser des solveurs rapides sur maillages cartésiens tout en conservant l'ordre optimal de l'erreur. Un autre avantage de la méthode vient du fait que les opérateurs ne sont pas modifiés, seul les seconds membres dépendent de la géométrie du domaine initial. Nous avons de plus écrit un code C++ parallèle en deux et trois dimensions, permettant de simuler des écoulements fluide/particules rigides avec cette méthode. Nous présentons ainsi une description des principales composantes de ce code. / In this work, we study a finite element method in order to simulate the motion of immersed rigid bodies. This method is of the fictitious domain type. The idea is to look for a smooth extension in the whole domain of the exact solution and to recover the optimal order obtain with a conformal mesh. This smooth extension is sought by minimizing a functional whose gradient is the solution of another fluid problem with a single layer distribution as a right hand side. We make the numerical analysis, in the scalar case, of the approximation of this distribution by a sum of Dirac masses. One of the advantage of this method is to be able to use fast solvers on cartesian mesh while recovering the optimal order of the error. Another advantage of this method is that the operators are not modified at all. Only the right hand side depends on the geometry of the original problem. We write a parallel C++ code in two and three dimensions that simulate fluid/rigid bodies flows with this method. We present the core blocks of this code to show how it works.

Observa-se no cenário mundial uma crescente tendência da construção de edifícios de aço. Assim, procurando encontrar a forma mais econômica para a construção, os edifícios projetados estão cada vez mais altos e seus elementos, vigas e pilares, formados por perfis cada vez mais leves. Com isso, são necessários estudos mais avançados para buscar um modelo estrutural que represente o comportamento real dessas estruturas. Este trabalho tem como objetivo discutir e propiciar uma melhor compreensão dos modelos e técnicas de análise estrutural aplicado aos edifícios de aço dando ênfase à influência das ligações. Foi realizado um aprimoramento dos modelos numéricos tridimensionais de ligações de aço e mistas. Foram analisadas três diferentes geometrias de edifícios considerando as não linearidades geométrica e do material, diferentes formas de representação das ligações, consideração das imperfeições geométricas iniciais e imperfeições iniciais de material. Estas análises foram feitas em modelos bidimensionais e tridimensionais. Observou-se grande diferença nos valores de esforços solicitantes e deslocamentos laterais quando a forma de consideração do comportamento semi-rígido das ligações foi variada. / It\'s possible to see that constructions of steel buildings in the world are increasing. Engineers have been trying to build economical constructions. So they have been designing tall buildings using light members. It is necessary new studies to develop structural models that represent structure\'s real behavior. The objective of this work is to discuss and to provide a better understanding of some models and technics used for design steel buildings. It was improved numerical three-dimensional models of steel connections and composite connections. It was analyzed three different geometry of building considering geometrical non-linearity, material non-linearity, different representation of connections, initial geometric imperfections, initial imperfections of material. These analyses were done on bidimensional and threedimensional models. It was noted big difference on internal forces and lateral displacement when was changed the way of representation of connections semi rigid behavior.

As fraturas de mandíbula são freqüentes e o seu tratamento é por meio de fixação interna rígida. Complicações podem ocorrer após o tratamento das fraturas mandibulares levando a necessidade de reabordagem cirúrgica, havendo poucos estudos a esse respeito na literatura. A proposta deste estudo retrospectivo foi avaliar as características, os possíveis fatores de risco e os tipos de tratamento realizado em pacientes que necessitaram de reabordagem cirúrgica de fraturas de mandíbula tratadas com fixação interna rígida (FIR). Dentre 364 pacientes tratados por fraturas de mandíbula com FIR, houve 17 pacientes (4,7%) que necessitaram de reabordagem cirúrgica, tendo sido incluídos três pacientes provenientes de outros serviços, totalizando 20 casos com necessidade de nova cirurgia. Houve predomínio do gênero masculino, com idade média de 31,4 anos, sendo freqüentes o tabagismo e o etilismo. Foram freqüentes fraturas múltiplas e cominutivas nas regiões de corpo e ângulo mandibular, dente no traço e exposição intraoral da fratura. O tempo de espera para primeira cirurgia foi alto e o acesso extraoral e o sistema de fixação menos rígido 2.0 mm foram freqüentes. As complicações mais comuns foram dor, infecção e mobilidade anormal. Nas culturas bacterianas houve predomínio do Staphylococcus aureus e a imagem mais freqüente foi de reabsorção óssea difusa, seguida por parafuso solto, seqüestro ósseo, traço de fratura visível, fixação solta e placa fraturada. A reabordagem cirúrgica ocorreu em média de 7,5 meses após a primeira cirurgia e constou de remoção dos meios de fixação associada ou não a nova fixação ou ainda a remoção de seqüestro ósseo, sendo que apenas um caso necessitou de refratura. Histologicamente houve predomínio de osteomielite crônica. Os diagnósticos em ordem decrescente foram infecção, pseudoartrose, osteomielite e placa exposta, sendo que muitos pacientes tiveram mais de um diagnóstico. Foi destacada a freqüência de tabagismo e etilismo, fraturas múltiplas e cominutivas na região de corpo e ângulo mandibular, dente no traço, exposição intraoral, tempo de espera alto e acesso extraoral predispondo complicações das fraturas mandibulares e exames de imagem de reabsorção óssea, fixação e parafusos solto e seqüestro ósseo e diagnóstico histológico de osteomielite como característica dos casos requerendo nova cirurgia. / Mandibular fractures are frequent and their treatment is through rigid internal fixation (RIF). Complications can occur after treatment of the mandibular fractures which may require a new surgical procedure, and there are a few studies about that in the literature. The purpose of this retrospective study was to evaluate the characteristics, possible risk factors, and the kinds of treatment did in patients which needed another surgery after treatment of mandibular fracture with RIF. From 364 patients with mandibular fractures treated by RIF, there were 17 patients (4.7%) with need of a new surgery, and 3 patients coming from another city were included, comprising a total of 20 patients who needed a new surgery. There was predominance of the male gender, with a mean age of 31.4 years, being frequent smoking and alcohol abuse. Multiple and comminuted fractures on the body and angle sites, teeth in the fracture line, and intraorally exposed fractures were frequent. Delay time to the first surgery was high, and extraoral approaches and system 2.0mm were predominant. The most common complications were pain, infection and abnormal mobility. In the bacterial culture there was predominance of Staphylococcus aureus, and the most frequent radiographic images were of diffuse bone resorption, loosening of screws, bone sequestration, fracture line visible, loose fixation, and fractured plate. A new surgery occurred with a mean of 7.5 months after the first intervention and comprised plate and screws removal associated or not to a new fixation or bone sequestra removal, and only a case the fracture needed to be osteotomized. Histologically there was predominance of chronic osteomyelitis. The diagnoses in decreasing order were infection, nonunion, osteomyelitis and exposed plate, although many patients had more than one diagnosis. It was evidenced the frequency of smoking and alcohol abuse, multiple and comminuted fracture on the body and angle regions, teeth in the fracture line, intraoral fracture exposition, high delay time and extraoral approaches predisposing complications of the mandibular fractures, and images showing bony resorption, loose hardware and bone sequestra, as well as histological diagnosis of osteomyelitis as characteristic of the cases requiring a new surgery.

Este trabalho teve como objetivo o estudo da espuma rígida de poliuretano (PU) derivada de óleo de mamona para aplicação como forro na isolação térmica de sistemas de cobertura. Dentro deste objetivo foram caracterizadas as suas propriedades termomecânicas e avaliado o seu comportamento térmico quando aplicada como forro em células de teste em quatro situa-ções diferentes. As caracterizações termomecânicas da espuma rígida de poliuretano derivada de óleo de mamona foram realizadas utilizando as técnicas Termogravimétrica (TGA), Dinâ-mico-Mecânica (DMA), e Método do Fio Quente Paralelo. A técnica Termogravimétrica (TGA) possibilitou o estudo da decomposição da espuma e uma avaliação de sua cinética. A cinética de decomposição foi realizada em quatro diferentes razões de aquecimento e os resul-tados foram avaliados utilizando o método baseado no modelo de Ozawa-Flynn-Wall no qual foi possível estimar o tempo de vida da espuma rígida de poliuretano para vários valores de temperatura constante. Por meio da utilização da técnica Dinâmico-Mecânica (DMA) foi pos-sível determinar a temperatura de transição vítrea da espuma e os módulos viscoelásticos de armazenamento (E) e de perda (E) assim como os valores de Tan Delta. O Método do Fio Quente Paralelo proporcionou a determinação do valor da condutividade térmica da espuma, que a classificou como um material muito isolante (1).A espuma rígida de poliuretano apre-sentou propriedades termomecânicas compatíveis para utilização como isolante térmico em temperaturas abaixo da ambiente, e em temperaturas acima de 100 oC. O estudo comparativo entre quatro células de teste para análise do comportamento térmico do forro foi feito com a coleta de dados em canteiro experimental. Os resultados obtidos comprovaram a eficiência da espuma rígida de poliuretano derivada do óleo de mamona na redução da entrada de calor durante o período de radiação solar global máxima e a atenuação da perda de calor no período sem influência da radiação solar / This work aimed to study the rigid foam polyurethane (PU) derived from castor oil for appli-cation as lining in thermal insulation systems coverage. Within this objective we have charac-terized the thermomechanical properties and assessed its thermal behavior when applied as lining cells testing in four different situations. The rigid foam polyurethanes thermo characte-rizations, derived from castor oil, were performed using the Thermogravimetric Analysis (TGA), Dynamic Mechanical Analysis (DMA), and Hot Parallel Wire Method. The Thermo-gravimetric Analysis (TGA) has enabled the study of the foams decomposition and an evalu-ation of its kinetics. The decomposition kinetics was carried out in four various heating rea-sons and the results were evaluated using the method based on Ozawa-Flynn-Wall model which it was possible to estimate the rigid foam polyurethanes lifetime for various constant temperature values. By Dynamic Mechanical Analysis (DMA) has been possible to determine the foams glass transition temperature and the viscoelastics modules, storing module (E\') and loss module (E) well as the values of Tan Delta. The Hot Parallel Wire Method provided the valuation of foams thermal conductivity which ranked as a very insulating material (1). The rigid foam polyurethane has been shown to thermomechanical compatible for used as an insu-lator heat at temperatures below ambient, and temperatures above 100 oC. The four test cells comparative study for linings thermal behavior analysis was made with the collecting data from experimental plot. Results obtained proved the rigid foam polyurethane efficiency, de-rived from castor oil, in reducing the input heat during the maximum solar radiation and at-tenuation of heat loss in the period with no influence of solar radiation.

Observa-se no cenário mundial uma crescente tendência da construção de edifícios de aço. Assim, procurando encontrar a forma mais econômica para a construção, os edifícios projetados estão cada vez mais altos e seus elementos, vigas e pilares, formados por perfis cada vez mais leves. Com isso, são necessários estudos mais avançados para buscar um modelo estrutural que represente o comportamento real dessas estruturas. Este trabalho tem como objetivo discutir e propiciar uma melhor compreensão dos modelos e técnicas de análise estrutural aplicado aos edifícios de aço dando ênfase à influência das ligações. Foi realizado um aprimoramento dos modelos numéricos tridimensionais de ligações de aço e mistas. Foram analisadas três diferentes geometrias de edifícios considerando as não linearidades geométrica e do material, diferentes formas de representação das ligações, consideração das imperfeições geométricas iniciais e imperfeições iniciais de material. Estas análises foram feitas em modelos bidimensionais e tridimensionais. Observou-se grande diferença nos valores de esforços solicitantes e deslocamentos laterais quando a forma de consideração do comportamento semi-rígido das ligações foi variada. / It\'s possible to see that constructions of steel buildings in the world are increasing. Engineers have been trying to build economical constructions. So they have been designing tall buildings using light members. It is necessary new studies to develop structural models that represent structure\'s real behavior. The objective of this work is to discuss and to provide a better understanding of some models and technics used for design steel buildings. It was improved numerical three-dimensional models of steel connections and composite connections. It was analyzed three different geometry of building considering geometrical non-linearity, material non-linearity, different representation of connections, initial geometric imperfections, initial imperfections of material. These analyses were done on bidimensional and threedimensional models. It was noted big difference on internal forces and lateral displacement when was changed the way of representation of connections semi rigid behavior.