Cross-centerline crashes occur rarely in the United States but are especially severe. This type of crash is characterized by one vehicle departing over a centerline and encountering a vehicle traveling in the opposite direction. In recent years, automakers have started developing and implementing lane departure warning (LDW) on newer vehicles. This system provides the potential to reduce or significantly impact the frequency of cross-centerline crashes. The objective of this thesis was to estimate the potential crash and injury benefits of a LDW system if installed on every vehicle in the US fleet. This research includes the following 1) a characterization of cross-centerline crashes in the United States today with current and future prevention methods, 2) a reconstruction methodology used for all crashes including rollovers and heavy vehicles, and 3) a simulation model and approach method used to estimate potential benefits of LDW systems on cross-centerline crashes. Cross over to left crashes account for only 4% of non-junction non-interchange crashes but account for 44% of serious injury crashes of the same type. As part of this research, 42 cross-centerline crashes were reconstructed and simulated as if they had a LDW system installed. Accounting for driver capability to react to a LDW alert, crash reduction benefits ranged from 22 – 30%.Using injury risk curves, the probability of experiencing a MAIS2+ injury in a cross-centerline crash was reduced by 29% when using a LDW system. / Master of Science / Cross over to left crashes occur rarely but are typically very severe. Cross over to left crashes include wrong side of road crashes, cross over to left due to loss of control, and cross over to left over centerline crashes, also known as cross-centerline crashes. Cross-centerline crashes are typically very severe due to the high closing speeds of both vehicles. Lane departure warning (LDW) is a safety system developed by auto manufacturers designed to help drivers stay in their travel lane. Upon leaving your lane without using a turn signal, a LDW system will provide an alert to warn you to stay in your lane. While LDW systems have been found to be effective for preventing road departure crashes, there have been few studies on their effectiveness for preventing cross-centerline crashes. The research objective of this thesis was to estimate the number of crashes in the United States that would be avoided if every vehicle was equipped with a LDW system. It was also of interest to determine the number of front-row occupants who would not experience a greater than moderate level of injury (MAIS2+) with a LDW system installed. To form the dataset, 42 crashes were initially selected, reconstructed, and simulated as if the encroaching vehicle had a LDW system installed. The speed profile of the vehicle was constructed using crash simulation software and an approach model in order to predict the vehicle speed prior to the crash. Driver capability to react to a LDW warning was also accounted for resulting in a range of benefits. With a LDW system installed, 22- 30% of cross-centerline crashes would be avoided. The probability of experiencing a MAIS2+ injury was also reduced by 29% when a LDW system was installed.

Adoptive immunotherapy with chimeric antigen receptor (CAR)-T cells has dramatically altered the landscape of cancer therapy. However, despite impressive clinical responses and high rates of complete remission observed in B-cell acute lymphoblastic leukemia, lymphomas and multiple myeloma, there is still a considerable proportion of CAR-T cell treatment failure. Recent clinical data in hematological tumors has reported antigen down-regulation as one of the main mechanisms correlated with disease relapse after CAR-T cell infusion. Furthermore, solid tumor heterogenic expression of tumor associated antigens (TAA) presents an additional barrier for the translation of CAR T cell therapies. ROR1, a cross-entity TAA expressed in both hematological and solid tumors, is known to display in-tumor heterogenic expression patterns. Strategies that improve CAR-antigen detection of TAAs like ROR1 have the potential to improve future CAR products as well as clinical outcomes of a wide array of tumor entities. Most often, the lack of detailed knowledge on how CARs induce T-cell activation deters its optimization. Recently, the field has focused on the importance of kinase recruitment and engagement to improve CAR-T cell functionality. Here, we hypothesized that increasing the availability of LCK in close proximity to a second generation 4-1BB based ROR1-specific CAR would facilitate signaling initiation and correlate to increased target-dependent tumor cell lysis, proliferation and cytokine expression, especially evident against low antigen expressing tumor cell lines. In this manuscript, we have addressed two strategies for LCK recruitment: 1) direct LCK fusion or 2) supplementation with LCK binding chimeric co-receptors (CcoR). Our results show that direct tethering of LCK to ROR1-specifc CARs (CAR-L) results in the improvement of the lower antigen detection thresholds with benefits to all measured functional parameters. In vitro characterization of CAR-L-T cells against a panel of hematologic tumor cells with varying amounts of target antigen demonstrated improved detection and consequent lysis of low antigen expressing tumor variants. Our results could be reproduced in a renal cell carcinoma cell line showing its potential applicability against solid tumor entities. Additionally, glass supported lipid bilayer antigen titration experiments confirmed a sensitivity gain with a higher proportion of CAR L T cells being able to induce robust T-cell activation at lower ROR1 densities when compared to conventional CAR-T cells. CAR L T cells also demonstrated higher expansion potential which resulted in enhanced tumor control on a long-term re-stimulation stress test. As a tradeoff, CAR-LCK fusion receptors displayed increased basal ZAP-70 phosphorylation. Here, we confirmed that this increase in tonic signaling is not translated into unspecific T-cell triggering, response attenuation or exhaustion nor is it a prerequisite for enhanced antigen detection. In parallel, we have shown the concomitant targeting of the same antigen at multiple epitopes by both CAR and CcoRs as a viable strategy to increase CAR-T cell overall antigen detection while enabling the possibility to expand the complexity of the immune synapse (IS) composition. While we have shown that CD4 trans-supplementation did not improve antigen detection, inclusion of a CD3ε derived CcoR increased the CAR-associated ITAM diversity while improving antigen detection and overall killing of antigen low expressing tumor cell lines. Additionally, we implemented the “knobs-into-holes” (KiH) heterodimerizing technology to CAR-T cell design allowing for the co-localization of both CAR and CcoRs. Here, we have shown that trans supplementation CD3ε with a mutated ITAM in the KiH format contributed to improved cytokine release of CAR-T cells upon antigen-specific stimulation. Furthermore, this technology opens new possibilities to arm CARs with additional trans-acting cargos. Taken together, this thesis presents a toolbox of novel CAR formats that explore LCK recruitment to enhance CAR-T cell functionality and antigen detection. Application of these novel CAR designs, specifically CAR-LCK fusions, can be of further significance for the translation into ROR1 expressing tumor entities, both of solid or hematologic origin. We are confident of the potential that such strategies represent to the advancement and future of CAR-T cell therapy. / Die adoptive Immuntherapie mit chimären Antigenrezeptor (CAR)-T-Zellen hat die Krebstherapie revolutioniert. Trotz beeindruckender klinischer Ergebnisse und hoher Raten kompletter Remissionen bei akuter lymphatischer B-Zell-Leukämie, Lymphomen und multiplem Myelom gibt es jedoch immer noch einen beträchtlichen Anteil an Patienten, bei denen die CAR-T-Zelltherapie nicht den gewünschten Therapieerfolg zeigt. Jüngste klinische Daten bei hämatologischen Tumoren haben gezeigt, dass die Herunterregulierung des Zielantigens einer der Hauptgründe für eine Tumorprogression nach CAR-T-Zell-Infusion ist. Darüber hinaus stellt die heterogene Expression tumorassoziierter Antigene (TAA) bei soliden Tumoren ein zusätzliches Hindernis für den erfolgreichen Einsatz von CAR-T-Zelltherapien auf diesem Gebiet dar. ROR1, ein TAA, welches sowohl in hämatologischen als auch in soliden Tumorentitäten vorkommt, weist bekanntermaßen heterogene Expressionsmuster in Tumoren auf. Strategien zur Verbesserung der Detektion von TAAs wie ROR1 durch den CAR haben das Potenzial, zukünftige CAR-Produkte sowie die klinischen Ergebnisse bei einer Vielzahl von Tumorentitäten zu verbessern. Die Optimierung von CARs wird häufig dadurch erschwert, dass grundlegende Mechanismen der T-Zell- Aktivierung durch den CAR nicht hinreichend bekannt sind. In jüngster Zeit hat sich die Forschung auf die Bedeutung der Rekrutierung und Aktivierung von Kinasen konzentriert, um die Funktionalität von CAR-T-Zellen zu verbessern. Hier stellten wir die Hypothese auf, dass eine erhöhte Verfügbarkeit von LCK in unmittelbarer Nähe eines 4-1BB-basierten ROR1-spezifischen CARs der zweiten Generation die Initiierung von Signalen erleichtern und zu einer verbesserten lytischen Aktivität, Proliferation und Zytokinausschüttung durch CAR-T-Zellen führen könnte, was sich insbesondere bei Tumorzelllinien mit geringer Antigenexpression positiv auswirken sollte. In diesem Manuskript haben wir zwei Strategien für die LCK-Rekrutierung untersucht: 1) eine direkte CAR-LCK-Fusion oder 2) eine zusätzliche Expression eines LCK-bindenden chimären Co-Rezeptors (CcoR). Unsere Ergebnisse zeigen, dass die direkte Fusion von LCK an ROR1-spezifische CARs (CAR-L) den Schwellenwert für eine effektive Antigenerkennung senkt, was sich auf alle gemessenen funktionellen Parameter positiv auswirkt. Die in vitro Charakterisierung von CAR-L-T-Zellen gegen eine Reihe von Tumorzellen mit unterschiedlichen Expressionsleveln an Zielantigen zeigte eine verbesserte Erkennung und damit einhergehend auch Lyse von Tumorvarianten mit geringer Antigenexpression. Unsere Ergebnisse in hämatologischen Zelllinien konnte auch für die Nierenzellkarzinomzelllinie 786-O bestätigt werden. Darüber hinaus konnten wir in Experimenten zur Antigentitration mit Lipiddoppelschichten auf Glas einen Sensitivitätsgewinn bestätigen, da ein höherer Anteil der CAR-L- T-Zellen im Vergleich zu herkömmlichen CAR-T-Zellen in der Lage war, eine robuste T-Zell-Aktivierung bei niedrigeren ROR1-Antigendichten zu induzieren. CAR-L-T-Zellen zeigten auch ein höheres Expansionspotenzial, was zu einer verbesserten Tumorkontrolle in einem Langzeit- Restimulationsbelastungstest führte, aber auch zu einer erhöhten ZAP-70-Phosphorylierung in ruhenden T-Zellen führt. Hier konnten wir bestätigen, dass dieses erhöhte tonische Signal nicht zu einer unspezifischen Aktivierung von T-Zellen, einer durch Hyperstimulation ausgelösten Antigendesensibilisierung oder zur T-Zell-Erschöpfung führt und dies aber auch keine Voraussetzung für eine verbesserte Antigenerkennung ist. Parallel dazu haben wir gezeigt, dass die gleichzeitige Erkennung verschiedener Epitope desselben Antigens durch CAR und CcoRs eine praktikable Strategie ist, um die Antigenerkennung von CAR-T- Zellen insgesamt zu erhöhen und gleichzeitig die Komplexität der Zusammensetzung der immunologischen Synapse (IS) zu erweitern. Während wir auf der einen Seite gezeigt haben, dass die CD4-Trans-Supplementierung die Antigenerkennung der CAR-T-Zellen nicht verbessern konnte, konnten wir auf der anderen Seite zeigen, dass die Einbeziehung eines CD3ε-abgeleiteten CcoR die CAR-assoziierte ITAM-Diversität erhöht und gleichzeitig die Antigenerkennung und die Lyse von Tumorzelllinien mit geringer Antigenexpression verbessert. Darüber hinaus haben wir die "Knobs-into-holes"- (KiH) Heterodimerisierungstechnologie in das Design von CAR-T-Zellen implementiert, um die Ko-Lokalisierung von CAR und CcoRs zu ermöglichen. Hier konnten wir zeigen, dass die Trans-Supplementierung mit CD3ε, welches ein mutiertes ITAM aufweist, im KiH-Format zu einer erhöhten Zytokinproduktion der CAR-T-Zellen nach Stimulation mit Zielzellen, welche eine hohe Antigendichte aufweisen, beiträgt. Darüber hinaus eröffnet diese Technologie neue Möglichkeiten, CARs mit zusätzlichen trans-aktivierenden Modifikationen auszustatten. Insgesamt stellt diese Arbeit ein Instrumentarium neuartiger CAR-Formate vor, welche die LCK- Rekrutierung untersuchen, um die Funktionalität und Antigenerkennung von CAR-T-Zellen zu verbessern. Die Anwendung dieser neuartigen CAR-Designs, insbesondere CAR-LCK-Fusionen, kann von weiterer Bedeutung für die zukünftige Nutzung dieses CAR-Formats bei ROR1-exprimierenden soliden und hämatologischen Tumorentitäten sein. Wir sind daher zuversichtlich, dass solche Strategien für die Weiterentwicklung und Zukunft der CAR-T-Zelltherapie von Bedeutung sind.

Car seats for smaller children, offers very good protection incase of a collision. Unfortunately for the parents’ sake , these car seats is heavy to handle outside the car. For example back and forth home and short errands around town. In other words, all those times when you decide to just take out the car seat and carry it instead of place the baby in a baby carrier. By analyzing where and how the car seat is being used. How best to carry heavier loads up to about 15 kg as a car seat with the child can weigh and by taking into account the child ’s and the parents anatomy. This work led to a concept on how this problem can be solved. Various technical principle solutions have been developed and evaluated. The chosen solution has then been further developed by various design approaches where form and expression has been the important part. The main body of the new solution is a softer inner which you lifts out when you leave the car. The baby sits in a carrier that the parent carries in front of their body. Remaining in the car is a chair-like base with ”click” fasteners that lock the softer part in place when it´s placed in the car, with the baby in it. The major benefits of solving it this way is that the baby is carried in front of the body without oblique loaded lifting on the spine. While the solution also itself weighs several pounds less than the current car seats. It also frees the parents both hands by carrying the child this way. All this leads to a gentler living for the parents.

Inter-Vehicular Communication is an optimistic technology to enhance road safety. The wireless medium often used to exchange vital information. Wi-Fi is also used to share the information, but it required an access point hardware to communicate. Wi-Fi Direct enabled the device exchange information without a hardware access point. Over the last decades, the usage of wireless technology has been increased and transformed the way electronic devices interact and communicate. Wi-Fi Direct technology provides peer-to-peer communication. So, Wi-Fi is highly applicable for car-to-car communication because of its High data rate, range, standard usage. Within the framework of this thesis concept of prototyping car-to-car communication by using Wi-Fi Direct service in smartphones. Focus here to optimize resource utilization and to provide basic functionality within the programming mode.

The topic of the thesis is a strategy analysis of Jíša Rent-car s.r.o. It describes and rates the internal and external company environment, its competitive position and recommends the most suitable strategy for company development.

Esse trabalho teve por objetivo analisar as mudanças que estão ocorrendo nos canais de distribuição de carros novos no Brasil, especificamente no que concerne à constituição de novos formatos de negócio no varejo de automóveis novos e à relação com as montadoras. O sistema de distribuição de carros novos baseado em redes de revendedores exclusivos e independentes de cada marca/montadora que integra em um só lugar as funções de vendas de carros novos, vendas de carros usados, distribuição de pecas de reposição, assistência técnica e reparo e financiamento entrou na pauta da indústria automotiva na última década, devido ao aumento da concorrência e à ineficiência do sistema em atender as expectativas dos consumidores em termos de qualidade de serviços e preços. No Brasil, várias discussões sobre uma reestruturação das redes de distribuição e do formato de negócio da revenda estão em andamento desde o início dos anos 2000. Este estudo, realizado através de entrevistas e de um survey em concessionárias, levantou que as concessionárias estão terceirizando parte dos seus serviços de assistência técnica e reparo e obtendo ganhos em termos de rapidez, qualidade dos serviços e redução de custos, bem como adotando algumas novas práticas de gestão e tecnologias da informação. Apurou-se também que montadoras estão aumentando o controle sobre a produção de serviços das concessionárias através de exigências de padronização de lojas e processos de atendimento. / The objective of this work is to analyze the changes that are occurring in the distribution channels of new cars in Brazil, more specifically concerning the constitution of new retailing business format and its relation with the car manufactures. The distribution system based on exclusive and independent franchise dealership of each brand/manufacturer that integrates in the same place the functions of new cars sales, used cars sales, spare parts supply, services and financing, has being taken into consideration in the automobile industry since the last decade. This was due to the increase in competition and the inefficiency of the system to match the expectations of the consumer in terms of quality of services and prices. In Brazil several discussions about distribution network restructuring and retailing business form are being carried out since the beginning of 2000. This study, made through interviews and survey in car retailers, has found out that the dealers are outsourcing part of their support and repair services and with that procedure gaining in quality of services, time and cost reduction as well as adopting new managing practices and new technological information. Also it has been found out that the car manufactures are increasing the control on services production of the dealers through the requirement of standardization of the shops and sales and services processes.

Os simuladores de tráfego são programas computacionais que, através de diversos modelos, tentam simular o tráfego, o comportamento dos motoristas, o desempenho dos veículos, entre outros aspectos que envolvem uma rede viária. Estes modelos precisam ser calibrados para representar as condições de um determinado local. O objetivo da pesquisa foi propor um método de calibração de um microssimulador de tráfego através de dados coletados por estações de monitoramento. O estudo de caso foi realizado através do simulador VISSIM para um trecho do Rodoanel Mário Covas (SP-021), utilizando um algoritmo genético (AG). A calibração envolveu, além dos parâmetros comportamentais dos sub-modelos de car-following e lane-change, o ajuste das distribuições de velocidade desejada dos veículos e um método para simulação do congestionamento. A função fitness do AG foi baseada em três medidas de desempenho: uma que comparava gráficos de fluxo-velocidade simulados e observados e outras duas que comparavam a distribuição do volume de tráfego e o percentual de veículos comerciais por faixa de tráfego. Os resultados mostraram que a medida mais apropriada para a comparação dos gráficos foi a distância de Hausdorff modificada (MHD). A medida MHD também foi fundamental para garantir a ciência do método de simulação de congestionamento de tráfego proposto. O modelo calibrado foi validado usando dados de tráfego coletados em dias diferentes, pela mesma estação de monitoramento. / Traffic simulators are computer programs that, through various models, try to simulate traffic, driver behavior, vehicle performance, and other aspects involved in a road network. These models need calibration to represent local conditions satisfactorily. The objective of the research was to propose a method for the calibration of a traffic microsimulator based on traffic data collected by monitoring stations. To demonstrate the feasibility of the proposed approach, a case study was performed calibrating the simulator VISSIM for a section of Rodoanel Mario Covas (SP-021) using a genetic algorithm (GA). The calibration focused on behavioral parameters for car-following and lane-change submodels, as well as on the desired speed distributions of vehicles and on a method to simulate congestion. The GA fitness function was based on three performance measures: one that compared simulated and observed speed-flow plots, and two that compared the distribution of traffic volume and truck volumes across traffic lanes, respectively. The results showed that the most appropriate measure for comparison of the graphs was the modified Hausdor distance (MHD). MHD was also important to ensure the efficiency of the method used to simulate traffic congestion. The calibrated model was validate using traffic data collected on different days, by the same monitoring station.

Os simuladores de tráfego são programas computacionais que, através de diversos modelos, tentam simular o tráfego, o comportamento dos motoristas, o desempenho dos veículos, entre outros aspectos que envolvem uma rede viária. Estes modelos precisam ser calibrados para representar as condições de um determinado local. O objetivo da pesquisa foi propor um método de calibração de um microssimulador de tráfego através de dados coletados por estações de monitoramento. O estudo de caso foi realizado através do simulador VISSIM para um trecho do Rodoanel Mário Covas (SP-021), utilizando um algoritmo genético (AG). A calibração envolveu, além dos parâmetros comportamentais dos sub-modelos de car-following e lane-change, o ajuste das distribuições de velocidade desejada dos veículos e um método para simulação do congestionamento. A função fitness do AG foi baseada em três medidas de desempenho: uma que comparava gráficos de fluxo-velocidade simulados e observados e outras duas que comparavam a distribuição do volume de tráfego e o percentual de veículos comerciais por faixa de tráfego. Os resultados mostraram que a medida mais apropriada para a comparação dos gráficos foi a distância de Hausdorff modificada (MHD). A medida MHD também foi fundamental para garantir a ciência do método de simulação de congestionamento de tráfego proposto. O modelo calibrado foi validado usando dados de tráfego coletados em dias diferentes, pela mesma estação de monitoramento. / Traffic simulators are computer programs that, through various models, try to simulate traffic, driver behavior, vehicle performance, and other aspects involved in a road network. These models need calibration to represent local conditions satisfactorily. The objective of the research was to propose a method for the calibration of a traffic microsimulator based on traffic data collected by monitoring stations. To demonstrate the feasibility of the proposed approach, a case study was performed calibrating the simulator VISSIM for a section of Rodoanel Mario Covas (SP-021) using a genetic algorithm (GA). The calibration focused on behavioral parameters for car-following and lane-change submodels, as well as on the desired speed distributions of vehicles and on a method to simulate congestion. The GA fitness function was based on three performance measures: one that compared simulated and observed speed-flow plots, and two that compared the distribution of traffic volume and truck volumes across traffic lanes, respectively. The results showed that the most appropriate measure for comparison of the graphs was the modified Hausdor distance (MHD). MHD was also important to ensure the efficiency of the method used to simulate traffic congestion. The calibrated model was validate using traffic data collected on different days, by the same monitoring station.

Ett produktutvecklingsprojekt har utförts på Högskolan i Skövde under våren 2017 i samverkan med företaget China Euro Vehicle Technology AB (CEVT). CEVT arbetar med forskning och utveckling inom bilindustrin och ägs av Geely Auto. I och med pågående trend och utveckling mot fullt elektriska personbilar ville CEVT med detta examensarbete undersöka hur volymen mellan framstolarna kunde disponeras, då handbroms och växelspak uteblir. Målet med uppdraget var att utveckla ett konceptförslag av golvkonsol till elbil för att riktas till den kinesiska marknaden utifrån företagets krav och målgruppens behov. Projektet inleddes med en förstudie vilken innefattade intervjuer med målgruppen och experter samt en marknadsundersökning. I förstudien undersöktes användaren och dess behov samt befintliga och framtida bilinteriörer. Framtagen information sammanställdes i en kravspecifikation tillsammans med baskrav från företaget. Koncept genererades utifrån kommande trender samt fastställda funktioner och utvärderades i flera steg. Koncept har utvärderats tillsammans med företaget, genom ergonomisimulering och användartest med en fullskalig prototyp. Resultatet är utformat i två nivåer med en teknologisk överdel, där laddplats för mobil finns placerad samt en interaktionsyta till instrumentpanelen och en underdel med fokus på förvaring. Resultatet innehåller uppdelade förvaringsutrymmen vilka är anpassade till målgruppens användare och deras tillhörigheter. Golvkonsolen är utformad med fokus på flexibilitet, funktionalitet och justerbarhet, då tillbehör kan förflyttas och bytas ut samt att armstöd och överdel kan justeras utefter behov. / A product development project has been carried out at University of Skövde in collaboration with China Euro Vehicle Technology AB (CEVT). CEVT works with research and development in the automotive industry and is owned by Geely Auto. With current trends towards developing full electric cars, CEVT wanted to explore how the space between the two front seats could be dispensed, with no handbrake or gearshift. The aim of the thesis was to develop a floor console for an electric car adapted to the Chinese market and the company's requirements. The project began with a pre study which included interviews with the target group and experts as well as a market research. The pre study studied user needs and different car interiors. The information was compiled in a requirement specification together with demands from the company. Concepts were generated based on future trends and identified functions and then evaluated in several steps. The concept has been evaluated with the company, through ergonomic simulation and a user test with a full-scale prototype. The result is designed in two levels, the top focuses on technology where a charging station is placed as well as an interaction area for the dashboard the base is instead focused on storage. The result contains different storage solutions customized and developed for the user and their belongings. The floor console is designed with focus on flexibility, functionality and adjustability as parts can be moved and replaced. The armrest and top can also be adjusted according to different needs.

Ce travail qui a été effectué au sein du groupe radiochimie de l'IPN Orsay, participe à l'enrichissement des connaissances destinées à la compréhension du comportement des radionucléides à travers l'environnement. Le comportement et l'évolution des radionucléides sont des phénomènes souvent complexes à caractériser expérimentalement qui dépendent des interactions aux interfaces eau / surface minérale, lesquelles peuvent être modélisées grâce à des méthodes théoriques. Lors de cette étude, nous avons choisi d'utiliser des méthodes de dynamique moléculaire (DM), lesquelles permettent de considérer explicitement les effets du solvant, de la température et d'étudier la dynamique de l'ion uranyle. Dans un premier temps, des méthodes de dynamique moléculaire Car-Parrinello basées sur la théorie de la fonctionnelle de la densité (DFT) ont permis de caractériser finement les structures d'équilibres de l'ion uranyle en solution et à l'interface eau/ face (001) de gibbsite. Dans le cas d'un pH faible, les complexes d'adsorption présents à l’interface eau/ face (001) de gibbsite ont été identifiés et comparées aux données expérimentales disponibles. Leurs énergies relatives et les énergies d'activations impliquées dans le processus de sorption ont également été déterminées. Dans un deuxième temps, des méthodes de dynamique moléculaire classique ont été employées afin de modéliser des systèmes de plus grande taille, donc plus réalistes, sur des échelles de temps plus longues. La comparaison des résultats DM Car-Parrinello / DM classique a montré qu’une dynamique classique utilisée avec les potentiels non polarisables de Guilbaud, CLAYFF et SPC/E, permet de modéliser le comportement de l’ion uranyle à l’interface eau/ face (001) de gibbsite. Les longs temps de simulation permettent de mettre en avant le caractère diffusif de l’ion uranyle à l’interface eau/ face (001) de la gibbsite. Enfin, L’effet d’une élévation de la température a été étudié. La rétention de l’ion uranyle diminue avec la température. / This work was performed in the radiochemistry group of the IPN Orsay, it participates in the advancement of knowledge for understanding the behavior of radionuclides through the environment. The behavior and the evolution of the radionuclides, which are often complex phenomena to characterize experimentally, depend on interactions at the interfaces water / mineral surface and can be modeled using theoretical methods. In this study, we chose to use dynamics molecular methods (DM), which can explicitly consider the effects of solvent, temperature and allow to study the dynamics of the uranyl ion. At first, methods of Car-Parrinello dynamics molecular, based on the density functional theory (DFT), were used to characterize the structures of the uranyl ion in solution and at the interface water / (001) face of gibbsite. For low pH condition, the adsorption complexes present at the interface water / (001) face of gibbsite were identified and compared with available experimental data. Their relative energies and activation energies involved in the sorption process were also determined. Secondly, the classical molecular dynamics methods were used to model larger systems, thus more realistic, on longer time scales. Comparing the results DM Car-Parrinello / classical DM showed a classical dynamics, which use the non-polarizable Guilbaud, CLAYFF and SPC/E potentials, can model the behavior of the uranyl ion at the interface water / face (001) of gibbsite. The long simulation times, allow to show particularly the diffusive character of the uranyl ion to the interface water / face (001) of gibbsite. Finally, the effect of temperature rise was studied. Retention of the uranyl ion decreases with temperature.