Le lois qui régissent le monde macroscopique ne s’appliquent pas toujours aux nanodomaines.<p>Beaucoup de problèmes sont rencontrés lors de micromanipulations. Ces problèmes nécessitent d’être étudiés afin de pouvoir concevoir et produire des outils performants en micromécanique. A l’´echelle microscopique,<p>les forces qui prédominent sont les forces de van derWaals, de capilarité et électrostatiques.<p>Ce travail a pour thème les forces électrostatiques car elles sont les moins étudiées.<p><p>Le but de ce projet est le développement d’un outil de simulation afin d’étudier les forces électrostatiques adhésives. Ce problème implique la compréhension de certains mécanismes comme l’électrification de contact. En pratique, le but sera de trouver des solutions pour contrôler les forces électrostatiques lors de la conception de micromanipulateurs et de développer des stratégies pour la micromanipulation. Ceci est possible grâce à un outil de simulation et à l’étude de la littérature. La particularité<p>des simulations repose sur la prise en compte des paramètres de rugosité grâce à l’utilisation de la<p>fonction fractale de Weierstrass-Mandelbrot.<p><p>La première partie est dédiée à la revue de la littérature afin de comprendre les principes fondamentaux de l’électrostatique, les applications, et de répertorier les modèles de prédiction existants. Un outil de simulations est présenté et validé dans la seconde partie ainsi que le choix de la représentation fractale de la rugosité. Enfin, un banc de mesures de nano-forces est présenté qui permet de valider<p>les resultats des simulations. / Doctorat en Sciences de l'ingénieur / info:eu-repo/semantics/nonPublished

This work is focused on computer simulations of fractal capacitors. The geometry of capacitors and its influence is investigated. Simulations are realized in programs Matlab, SolidWorks and Comsol Multiphysics. There are also several specific examples of different geometrics of capacitors their comparisons and assessment.

Chaque année, près de 9000 personnes âgées de plus de 65 ans décèdent des suites d'une chute en France. Les chutes constituent plus de 80% des accidents de la vie courante chez les plus de 65 ans. Ce chiffre devrait s’accroître considérablement du fait de l’évolution démographique, avec l’augmentation programmée de la population gériatrique. Les séquelles d'une chute sont d'autant plus graves que la personne reste longtemps au sol sans pouvoir se relever. Pour limiter les effets des chutes des personnes âgées, il est nécessaire de développer une offre de services et de technologies permettant aux personnes seules de rester en contact avec l'extérieur. Dans cette thèse, deux systèmes de détection de chutes de personne constitués de capteurs capacitifs intégrés dans le sol sont présentés. Les capteurs sont totalement invisibles par les occupants de la pièce, de manière à déranger le moins possible la tranquillité de l'utilisateur. Dans le premier système, les capteurs sont disposés parallèlement entre eux selon une dimension de la salle. Un capteur est constitué de plusieurs électrodes, dont l'écartement relatif a été déterminé pour favoriser la reconnaissance d'une personne allongée sur le sol. Le deuxième système est constitué de deux couches de capteurs perpendiculaires entre elles. Plusieurs pièces ont été instrumentées avec les capteurs capacitifs. Un changement d'environnement a une influence sur le signal capacitif mesuré, en raison de la configuration du sol propre à chaque installation. Des méthodes de pré-traitement des mesures sont proposées pour conférer aux classifieurs sélectionnés une capacité de performance équivalente sur tous les environnements. / Almost 9000 people aged over 65 die each year in France, as consequences of a fall. Falls represent over 80% of all domestic accidents in this part of the population. This number should substantially increase, as the average age of the population is expected to constantly grow up in the next decades. The longest the fallen person stay on the floor without being rescued, the worst are the consequences of the fall. In order to decrease negative effects of falls in older people, it is decisive to develop a technological way to keep isolated people in contact with outside world. In this thesis two fall detection systems are presented, made up with capacitive sensors integrated into the floor. Sensors are totally hidden to the view of people living in the room, in a way that their privacy is most respected. In the first system, parallel sensors are laid out in one direction of the room. One sensor is composed of four electrodes, whose relative spaces have been chosen to favor the detection of a person laying down on the floor. The second system consists of two perpendicular layers of capacitive sensors. Several rooms have been equipped with such sensors. Installing sensors in a new environment has an influence on the measured capacitive signal, due to the own floor configuration in each room. Methods of data preprocessing are proposed, in order to give equivalent detection performances in each environment.

Protein electrical properties have been studied using dielectric relaxation measurements throughout the past century. These measurements have advanced both the theory and practice of liquid dielectric spectroscopy and have contributed to understanding of protein structure and function. In this dissertation, the relationship between permittivity measurements and underlying molecular mechanisms is explored. Also presented is a method to take molecular structures from the Protein Data Bank and subsequently estimate the charge distribution and dielectric relaxation properties of the proteins in solution. This process enables screening of target compounds for analysis by dielectric spectroscopy as well as better interpretation of protein relaxation data. For charge estimation, the shifted pKa values for amino acid residues are calculated using Poisson-Boltzmann solutions of the protein electrostatics over varying pH conditions. The estimated internal permittivity and estimated dipole moments through shifted pKa values are then calculated. Molecular dynamics simulations are additionally used to refine and approximate the solution-state conformation of the proteins. These calculations and simulations are verified with laboratory experiments over a large pH and frequency range (40 Hz to 110 MHz). The measurement apparatus is improved over previous designs by controlling temperature and limiting the electrode polarization effect through electrode surface preparation and adjustment of the cell's physical dimensions. The techniques developed in this dissertation can be used to analyze a wide variety of molecular phenomena experimentally and computationally, as demonstrated through various interactions amongst avidin, biotin, biotin-labeled and unlabeled bovine serum albumin, beta-lactoglobulin, and hen-lysozyme.

Dans cette thèse, nous étudions la formation de domaines ferroélectriques dans des nanostructures, à partir d'une modélisation faisant intervenir les équations de Ginzburg-Landau et d’Électrostatique, ainsi que des conditions aux limites d'application potentielle. Dans la première partie de la thèse, les nanostructures sont constituées d'une couche ferroélectrique entièrement enclavée dans un environnement paraélectrique. Nous introduisons un modèle depuis un couplage de ces équations et élaborons, pour son investigation, un schéma numérique faisant usage d’Éléments Finis. Des simulations numériques montrent l'efficacité de ce schéma, qui permet d'établir, par exemple, l'existence de cycles d'hystérésis sous l'influence de paramètres aussi bien physiques que géométriques. Dans la seconde partie, les nanostructures sont constituées d'une couche ferroélectrique partiellement enclavée qui s'intercale entre deux couches paraélectriques. Deux modèles sont proposés à partir d'une variante du couplage réalisé dans la première partie, et se distinguent dans la prescription des conditions aux limites. Des conditions de type Neumann interviennent dans le premier modèle, pour lequel un schéma numérique aussi basé sur des approximations par Eléments Finis est introduit. Dans le second modèle, des conditions périodiques sont prises en considération ; un schéma numérique s'appuyant ici sur une hybridation des méthodes de Différences Finies et d'Eléments Finis est présenté. Les simulations numériques basées sur ces deux schémas permettent de renseigner sur les permittivités dites effectives, des nanostructures, ou encore sur la constitution des parois de domaines ferroélectriques / In this thesis, we study the formation of ferroelectric domains in nanostructures by modeling based on the Ginzburg-Landau and Electrostatics equations, together with boundary conditions that are suitable for real applications. In the first part of the thesis, the nanostructures are made up of a ferroelectric layer, fully enclosed in a paraelectric environment. We introduce a model based on the coupled system of equations and then develop, for its investigation, a numerical scheme using Finite Elements. Numerical simulations show the efficiency of this scheme, which allows us to establish, for instance, the existence of hysteresis cycles under the influence of physical or geometric parameters. In the second part, the nanostructures are made up of a partially enclosed ferroelectric layer that lies between two paraelectric layers. Two models are introduced from a variant of the coupling performed in the first part, and differ in the prescription of the boundary conditions. Neumann type conditions are prescribed in the first model, for which a numerical scheme also based on Finite Element approximations is developed. In the second model, periodic conditions are taken into account; a numerical scheme based on a combination of Finite Difference and Finite Element methods is presented. Numerical simulations from these schemes allow us, for instance, to investigate the so-called effective permittivities, of the nanostructures, or the formation of ferroelectric domain walls

This thesis describes a project in which algorithms are developed for the rapid and accurate solution of Poisson's equation in the presence of a dielectric boundary and multiple point charges. These algorithms are then used to perform Brownian dynamics simulations on realistic models of biological ion channels. An iterative method of solution, in which the dielectric boundary is tiled with variable sized surface charge sectors, provides the flexibility to deal with arbitrarily shaped boundaries, but is too slow to perform Brownian dynamics. An analytical solution is derived, which is faster and more accurate, but only works for a toroidal boundary. Finally, a method is developed of pre-calculating solutions to Poisson's equation and storing them in tables. The solution for a particular configuration of ions in the channel can then be assembled by interpolation from the tables and application of the principle of superposition. This algorithm combines the flexibility of the iterative method with greater speed even than the analytical method, and is fast enough that channel conductance can be predicted. The results of simulations for a model single-ion channel, based on the acetylcholine receptor channel, show that the narrow pore through the low dielectric strength medium of the protein creates an energy barrier which restricts the permeation of ions. They further show that this barrier can be removed by dipoles in the neck of the channel, but that the barrier is not removed by shielding by counter-ions. The results of simulations for a model multi-ion channel, based on a bacterial potassium channel, show that the model channel has conductance characteristics similar to those of real potassium channels. Ions appear to move through the model multi-ion channel via rapid transitions between a series of semi-stable states. This observation suggests a possible physical basis for the reaction rate theory of channel conductance, and opens up an avenue for future research.

The classical theory of colloids and surface science has universally been applied in modeling and calculations involving solid-liquid interfaces encountered in natural and engineered environments. However, several discrepancies between the observed behavior of charged solid-liquid interfaces and predictions by classical theory have been reported in the past decades. The hypothesis that the mean-field, pseudo-one-component approximation adopted within the framework of the classical theory is responsible for the differences observed is tested in this work via the application of modeling and experimental techniques at a molecular level. Silica and silicon nitride are selected as model charged solid surfaces, and mixtures of symmetric and asymmetric indifferent and non-indifferent electrolytes are used as liquid phases. Canonical Monte Carlo simulations (CMC) of the electrical double layer (EDL) structure of a discretely charged planar silica surface, embedded in solutions of indifferent electrolytes, reveal the presence of a size exclusion effect that is enhanced at larger values of surface charge densities. That effect translates into an unexpected behavior of the interaction forces between a charged planar surface and a spherical particle. CMC simulations of the electrostatic interactions and calculations of the EDL force between a spherical particle and a planar surface, similarly charged, reveal the presence of two attractive force components: a depletion effect almost at contact and a long-range attractive force of electrostatic origin due to ion-ion correlation effects. Those two-force components result from the consideration of discreteness of charge in the interaction of solid-liquid interfaces, and they contradict the classical theory predictions of electrostatic repulsive interaction between similarly charged surfaces. Direct interaction force measurements between a charged planar surface and a colloidal particle, performed by atomic force microscopy (AFM), reveal that, when indifferent and non-indifferent electrolytes are present in solution, surface charge modification occurs in addition to the effects on the EDL behavior reported for indifferent electrolytes. Non-uniformity and even heterogeneity of surface charge are detected due to the action of non-indifferent, asymmetric electrolytes. The phenomena observed explain the differences between the classical theory predictions and the experimental observations reported in the open literature, validating the hypothesis of this work.

Colloidal particles suspended in a liquid or gas phase often interact with a solid-liquid or solid-gas interface. In this study, experimental data through atomic force microscopy and neutron reflectometry and theoretical results of colloidal particle-surface interactions were obtained and compared. Atmospheric and aquatic environments were considered for the interactions of microbial colloidal particles and nano-sized silica particles with planar surfaces. Spores of Bacillus thuringiensis, members of the Bacillus cereus group, were examined as the microbial particles, simulating the pathogens Bacillus cereus and Bacillus anthracis which are potentially dangerous to human health. Model planar surfaces used in this study include gold which is an electrically conductive surface, mica which is a highly charged, nonconductive surface, and silica. In atmospheric systems, the interaction forces were found to be strongly affected by the relative humidity, and the total adhesion force of a particle onto a surface was modeled as the addition of the capillary, van der Waals, and electrostatic forces. Each component is influenced by the properties of the particle and surface materials, including hydrophobicity and surface roughness, as well as the humidity of the surrounding atmosphere. In aquatic systems, the interaction forces are mainly affected by the solution chemistry, including pH and ionic strength. The main components of the interaction force between a microbial colloidal particle and a planar surface were found to be the van der Waals and electrostatic forces. The results obtained in this research provide insights into the fundamental mechanisms of colloidal particle interactions with environmental surfaces in both atmospheric and aquatic systems, contributing to the understanding of the phenomena driving such interfacial processes as deposition, aggregation, and sedimentation. Thus, the results can help us describe the behavior of contaminant colloidal particles in environmental systems and subsequently devise better means for their removal from environmental surfaces.

19 Dec 2004. / Published through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2009" Ivana Adamovic. 12/19/2004. Report is also available in paper and microfiche from NTIS.

Ce travail de thèse s’inscrit dans la grande problématique de la récupération d’énergie. Il s’agit plus précisément de convertir de petites quantités d’énergie cinétique présentes dans un écoulement d’air en énergie électrique par l’intermédiaire d’un convertisseur électrostatique. L’énergie électrique convertie est ensuite destinée à alimenter des capteurs autonomes communicants pour le monitoring de structures, le suivi environnemental, le monitoring de santé…Le manuscrit comprend une étude des travaux antérieurs en récupération d’énergie des écoulements d’air, la compréhension physique des phénomènes de conversion électrostatique, de mécanique des fluides et d’aérodynamique à très faibles nombres de Reynolds, ainsi qu’une description des prototypes développés et des résultats expérimentaux obtenus.Les récupérateurs que nous avons développés se divisent en deux grandes catégories : (i) les récupérateurs rotatifs qui transforment l’énergie cinétique de l’air en énergie mécanique de rotation et (ii) les récupérateurs aéroélastiques qui puisent l’énergie cinétique du vent pour produire de l’énergie mécanique par oscillations périodiques. Ces deux types de récupérateurs ont été associés à des convertisseurs électrostatiques dédiés, polarisés par l’ajout d’électrets ou auto-polarisés par triboélectricité. Les récupérateurs d'énergie ont été optimisés et nous avons notamment montré l'intérêt de la conversion électrostatique pour des dispositifs de petites dimensions (quelques cm²) fonctionnant à faible vitesse (<3m/s). Les densités surfaciques de puissance atteignent 5µW/cm2@1m/s pour les récupérateurs rotatifs et de l'ordre de 10µW/cm2@10m/s pour les récupérateurs aéroélastiques. Les micro-générateurs ont finalement été combinés à des circuits de gestion d'énergie pour alimenter des capteurs autonomes communicants, validant la chaine complète de récupération d'énergie, montrant par la même occasion l'intérêt des circuits de gestion d'énergie actifs de type SECE (synchronous electric charge extraction) ou MPP (maximum power point). / This work is enshrined in the energy harvesting context. More specifically, the purpose is to convert small amounts of kinetic energy from airflows into electrical energy through an electrostatic converter. The electrical energy produced is then intended to supply low power sensors for structural health monitoring, environmental follow-up, human monitoring…The manuscript includes an overview of the state of the art on airflow energy harvesting, the physical understanding of electrostatic conversion phenomena, fluid mechanics, ultra-low Reynolds number aerodynamics, a description of the prototypes developed and the results obtained.The harvesters we have developed are divided into two families: (i) the rotational harvesters which transform the kinetic energy of airflows into mechanical energy of rotation and (ii) the aeroelastic harvesters which use wind energy to produce mechanical energy of periodical oscillations. These two types of harvesters have been associated to different electrostatic converters, polarized by the addition of electrets or self-polarized by triboelectricity. The energy harvesters have been optimized and we have demonstrated the benefit of the electrostatic conversion for small devices (a few cm2) operating at low speeds (<3m/s). The power densities reach 5µW/cm2@1m/s for rotational devices and in the range of 10µW/cm2@10m/s for aeroelastic devices. The micro-generators were finally combined with power management circuits to supply autonomous and communicating sensors. This last stage completes the energy harvesting chain and also shows the high benefit of active circuits (synchronous electric charge extraction, maximum power point).