On suppose que des vecteurs de données de grande dimension arrivant en ligne sont des observations indépendantes d'un vecteur aléatoire. Dans le second chapitre, ce dernier, noté Z, est partitionné en deux vecteurs R et S et les observations sont supposées identiquement distribuées. On définit alors une méthode récursive d'estimation séquentielle des r premiers facteurs de l'ACP projetée de R par rapport à S. On étudie ensuite le cas particulier de l'analyse canonique, puis de l'analyse factorielle discriminante et enfin de l'analyse factorielle des correspondances. Dans chacun de ces cas, on définit plusieurs processus spécifiques à l'analyse envisagée. Dans le troisième chapitre, on suppose que l'espérance En du vecteur aléatoire Zn dont sont issues les observations varie dans le temps. On note Rn = Zn - En et on suppose que les vecteurs Rn forment un échantillon indépendant et identiquement distribué d'un vecteur aléatoire R. On définit plusieurs processus d'approximation stochastique pour estimer des vecteurs directeurs des axes principaux d'une analyse en composantes principales (ACP) partielle de R. On applique ensuite ce résultat au cas particulier de l'analyse canonique généralisée (ACG) partielle après avoir défini un processus d'approximation stochastique de type Robbins-Monro de l'inverse d'une matrice de covariance. Dans le quatrième chapitre, on considère le cas où à la fois l'espérance et la matrice de covariance de Zn varient dans le temps. On donne finalement des résultats de simulation dans le chapitre 5 / High dimensional data are supposed to be independent on-line observations of a random vector. In the second chapter, the latter is denoted by Z and sliced into two random vectors R et S and data are supposed to be identically distributed. A recursive method of sequential estimation of the factors of the projected PCA of R with respect to S is defined. Next, some particular cases are investigated : canonical correlation analysis, canonical discriminant analysis and canonical correspondence analysis ; in each case, several specific methods for the estimation of the factors are proposed. In the third chapter, data are observations of the random vector Zn whose expectation En varies with time. Let Rn = Zn - En be and suppose that the vectors Rn form an independent and identically distributed sample of a random vector R. Stochastic approximation processes are used to estimate on-line direction vectors of the principal axes of a partial principal components analysis (PCA) of ~Z. This is applied next to the particular case of a partial generalized canonical correlation analysis (gCCA) after defining a stochastic approximation process of the Robbins-Monro type to estimate recursively the inverse of a covariance matrix. In the fourth chapter, the case when both expectation and covariance matrix of Zn vary with time n is considered. Finally, simulation results are given in chapter 5

In Saccharomyces cerevisiae nimmt die membrangebundene RING-Ub-Ligase Doa10 eine bedeutende Rolle in der Proteinqualitätskontrolle (PQC) des Endoplasmatischen Retikulums (ER) und des Nukleus ein. Doa10 katalysiert dabei die Verknüpfung K48- verbundener Ub-Ketten auf Proteine, die entweder in der ER-Membran oder löslich im Cytosol oder dem Nukleoplasma vorliegen. Diese Markierung leitet die Degradation dieser Proteine ein. Interessanterweise kooperiert Doa10, im Gegensatz zu anderen RING-Ub-Ligasen, mit zwei Ub-konjugierenden Enzymen (E2), um ihre Substrate zu prozessieren. In dieser Arbeit wird veranschaulicht, wie die beiden hochspezialisierten E2 Enzyme Ubc6 und Ubc7 sequentiell agieren, um Doa10 Substrate zu modifizieren. Zuerst wird ein einzelnes Ub-Molekül Ubc6-abhängig an ein Substrat konjugiert (Initiation). Von diesem Rest ausgehen katalysiert Ubc7 die Ausbildung einer K48-verbundenen Ub-Kette (Elongation). Die Fähigkeit von Ubc6 nicht nur Lysine, sondern auch hydroxylierten Aminosäuren wie Serin und Threonin mit Ub-Molekülen zu verknüpfen, erweitert das Substratspektrum von Doa10 und ermöglicht die Prozessieren von Proteinen, die keine zugänglichen Lysinreste exponieren. Weiterhin wird gezeigt, dass ein Überangebot von Ubc6 den Doa10-abhängigen Substratabbau beeinträchtigt. Dies weist darauf hin, dass die Generierung eines effizienten Poly-Ub-Signals einer streng kontrollierten Koordination beider E2 Enzyme am Doa10-Ligase-Komplex unterliegt. / In Saccharomyces cerevisiae, the membrane-bound RING-type Ub ligase Doa10 is a key player of Protein Quality Control (PQC) in the endoplasmic reticulum (ER) and the nucleus. Doa10 promotes lysine 48-linked poly-ubiquitylation of proteins that either reside in the ER membrane or are soluble in the cytosol or the nucleus and thereby labels them for degradation. Strikingly, in contrast to other RING Ub ligases, which typically employ a single Ub conjugating enzyme (E2) for substrate ubiquitylation, the Doa10 ligase requires two of such enzymes for client processing. This study demonstrates that the highly specialized E2 enzymes Ubc6 and Ubc7 act in a sequential manner on Doa10 client proteins. In a first step Ubc6 attaches a single Ub molecule to a substrate (priming), which is followed by the elongation of this moiety with K48-linked Ub chains by Ubc7 (elongation). The ability of Ubc6 to conjugate Ub not only to lysine but also to hydroxylated amino acids like serine and threonine broadens the substrate range of Doa10 and allows processing of proteins, which do not expose accessible lysine residues. Overproduction of Ubc6 was shown to impair Doa10 dependent substrate degradation. Apparently, the generation of a productive K48-linked poly-Ub signal requires a tightly coordinated activity of the individual E2 enzymes at the Doa10 ligase complex.

Au cours de cette thèse, nous nous sommes d'abord intéressés à l'optimisation des ressources et à la modulation adaptative dans les systèmes SC-FDMA (Single Carrier Frequency Division Multiple Access). Ce problème d'optimisation est combinatoire à complexité de calcul exponentielle. Afin de pallier à cette difficulté, nous avons utilisé la théorie de la dualité canonique, grâce à laquelle, la complexité du problème d'optimisation devient polynômiale et cela en constitue une amélioration remarquable. L'approche proposée est très proche de la solution optimale. Nous avons ensuite étudié la problématique complexe de l'allocation de ressources pour le "Streaming Vidéo" dans les réseaux sans fil, où il est nécessaire d'assurer une transmission vidéo de haute qualité en présence de canaux et de brouillages variables au cours du temps. Dans ce contexte, nous avons proposé une nouvelle méthode d'allocation de puissance conjointement à l'adaptation du débit vidéo. Pour ce faire, nous avons adopté une approche de la théorie de contrôle, intitulée "Risk-Sensitive Control". Nous avons dédié la troisième partie de la thèse à la conception d'une nouvelle stratégie "best-M" pour le renvoi du CQI (Channel Quality Indicator) pour les systèmes multi-utilisateurs et multi-porteuses. En générale, l'erreur d'estimation du CQI ainsi que son délai de renvoi sont gérés au niveau de la station de base. Notre nouvelle stratégie "best-M" suppose que la gestion de ces problèmes est confiée aux utilisateurs. De ce fait, la performance du système se trouve améliorée sans que son débit de signalisation ne soit augmenté en voix montante. / Adaptive resource allocation in wireless communication systems is crucial in order to support the diverse QoS needs of the services and optimize resource utilization. The design of resource allocation schemes should consider the service type for which it is intended. Moreover, due to feedback delay and channel estimation error, the Channel Quality Indicator (CQI) reported to the transmitter may not be a perfect measure of the channel quality and its use for resource allocation may severely degrade the systems performance. In this thesis, we study resource allocation and CQI reporting for wireless networks while taking the aforementioned factors into consideration. First, we consider resource allocation and adaptive modulation in uplink SC-FDMA systems. This is a combinatorial problem whose optimal solution is exponentially complex. We use canonical duality theory to derive a polynomial complexity resource allocation algorithm that provides a nearly optimal solution to the problem. Then, we focus on resource allocation for video streaming in wireless networks with time-varying interference. To this end, by using risk-sensitive control approach, we develop a cross-layer optimization framework that performs power control at the PHY/MAC layer and rate adaptation at the APPLICATION layer jointly and provides fairness among nodes. Finally, by using stochastic control and game theory, we design a robust best-M CQI reporting scheme for multi-carrier and multi-user systems which takes into account the impact of feedback delay and error in CQI computation. Performing resource allocation on the basis of the proposed CQI reporting can significantly improve the system performance.

L'imagerie cérébrale connaît un intérêt grandissant, en tant que phénotype intermédiaire, dans la compréhension du chemin complexe qui relie les gènes à un phénotype comportemental ou clinique. Dans ce contexte, un premier objectif est de proposer des méthodes capables d'identifier la part de variabilité génétique qui explique une certaine part de la variabilité observée en neuroimagerie. Les approches univariées classiques ignorent les effets conjoints qui peuvent exister entre plusieurs gènes ou les covariations potentielles entre régions cérébrales.Notre première contribution a été de chercher à améliorer la sensibilité de l'approche univariée en tirant avantage de la nature multivariée des données génétiques, au niveau local. En effet, nous adaptons l'inférence au niveau du cluster en neuroimagerie à des données de polymorphismes d'un seul nucléotide (SNP), en cherchant des clusters 1D de SNPs adjacents associés à un même phénotype d'imagerie. Ensuite, nous prolongeons cette idée et combinons les clusters de voxels avec les clusters de SNPs, en utilisant un test simple au niveau du "cluster 4D", qui détecte conjointement des régions cérébrale et génomique fortement associées. Nous obtenons des résultats préliminaires prometteurs, tant sur données simulées que sur données réelles.Notre deuxième contribution a été d'utiliser des méthodes multivariées exploratoires pour améliorer la puissance de détection des études d'imagerie génétique, en modélisant la nature multivariée potentielle des associations, à plus longue échelle, tant du point de vue de l'imagerie que de la génétique. La régression Partial Least Squares et l'analyse canonique ont été récemment proposées pour l'analyse de données génétiques et transcriptomiques. Nous proposons ici de transposer cette idée à l'analyse de données de génétique et d'imagerie. De plus, nous étudions différentes stratégies de régularisation et de réduction de dimension, combinées avec la PLS ou l'analyse canonique, afin de faire face au phénomène de sur-apprentissage dû aux très grandes dimensions des données. Nous proposons une étude comparative de ces différentes stratégies, sur des données simulées et des données réelles d'IRM fonctionnelle et de SNPs. Le filtrage univarié semble nécessaire. Cependant, c'est la combinaison du filtrage univarié et de la PLS régularisée L1 qui permet de détecter une association généralisable et significative sur les données réelles, ce qui suggère que la découverte d'associations en imagerie génétique nécessite une approche multivariée. / Brain imaging is increasingly recognised as an interesting intermediate phenotype to understand the complex path between genetics and behavioural or clinical phenotypes. In this context, a first goal is to propose methods to identify the part of genetic variability that explains some neuroimaging variability. Classical univariate approaches often ignore the potential joint effects that may exist between genes or the potential covariations between brain regions. Our first contribution is to improve the sensitivity of the univariate approach by taking advantage of the multivariate nature of the genetic data in a local way. Indeed, we adapt cluster-inference techniques from neuroimaging to Single Nucleotide Polymorphism (SNP) data, by looking for 1D clusters of adjacent SNPs associated with the same imaging phenotype. Then, we push further the concept of clusters and we combined voxel clusters and SNP clusters, by using a simple 4D cluster test that detects conjointly brain and genome regions with high associations. We obtain promising preliminary results on both simulated and real datasets .Our second contribution is to investigate exploratory multivariate methods to increase the detection power of imaging genetics studies, by accounting for the potential multivariate nature of the associations, at a longer range, on both the imaging and the genetics sides. Recently, Partial Least Squares (PLS) regression or Canonical Correlation Analysis (CCA) have been proposed to analyse genetic and transcriptomic data. Here, we propose to transpose this idea to the genetics vs. imaging context. Moreover, we investigate the use of different strategies of regularisation and dimension reduction techniques combined with PLS or CCA, to face the overfitting issues due to the very high dimensionality of the data. We propose a comparison study of the different strategies on both a simulated dataset and a real fMRI and SNP dataset. Univariate selection appears to be necessary to reduce the dimensionality. However, the generalisable and significant association uncovered on the real dataset by the two-step approach combining univariate filtering and L1-regularised PLS suggests that discovering meaningful imaging genetics associations calls for a multivariate approach.

Indivíduos, populações e espécies tendem a usar e selecionar habitats de modo não-aleatório. Consequentemente, a perda e a degradação de habitats geram impactos distintos sobre os organismos dependendo de seus atributos. Os efeitos da perda de habitat são claros – os organismos são eliminados ou desalojados por falta de habitat ou baixo sucesso reprodutivo. As consequências da degradação de habitat são mais sutis, e resultam na incapacidade de um ecossistema sustentar determinadas espécies. Como a perda e a degradação de habitat reduzem a disponibilidade de nichos, espera-se que táxons ecologicamente especializados e com requerimentos estreitos de nicho sejam mais propensos à extinção que generalistas. Organismos que são negativamente afetados por perda e degradação de habitat em geral exibem porte muito grande ou muito pequeno, baixa mobilidade, baixa fecundidade, reduzido recrutamento e estreitos requerimentos de nicho. Campos temperados constituem ambientes particularmente afetados por perda e degradação de habitat. No sudeste da América do Sul, como em muitas outras regiões do planeta, a expansão da agricultura e silvicultura são os principais responsáveis pela perda de habitat campestre. Os remanescentes de vegetação natural são usados para criação de gado, estando sujeitos à degradação pelo sobrepastejo, pisoteio e técnicas de manejo. Avaliar como a perda e degradação de habitat afetam a diversidade de organismos campestres é vital para o desenvolvimento de estratégias de conservação e manejo. A presente tese tem por objetivo investigar como a degradação e perda de habitat induzidas pela pecuária e silvicultura afetam a diversidade e a composição das comunidades de aves. Inicialmente, exploramos as relações entre variáveis de habitat e a composição da comunidade de aves num gradiente de altura da vegetação determinado por pastejo em campos litorâneos do Rio Grande do Sul. Posteriormente, avaliamos como variações no relevo interagem com variáveis de habitat e afetam a diversidade de aves em áreas de pecuária na Campanha gaúcha. Finalmente, avaliamos de que forma a perda de habitat resultante do estabelecimento de plantações industriais de celulose em áreas de campo afeta a composição de comunidades de aves campestres. Nossos resultados demonstram que a degradação de habitat decorrente do manejo de gado em campo nativo afeta a comunidade de aves de forma diferencial. Aves adaptadas a campos ralos ou generalistas tendem a ser beneficiadas pelo pastejo, ao passo que as espécies associadas à vegetação alta e densa são desfavorecidas. As variações na topografia reduzem os impactos da degradação de habitat nos campos. Essas variações interagem com o habitat e afetam de forma diferencial os distintos componentes da diversidade. Por outro lado, a perda de habitat decorrente da silvicultura gera um impacto de maior magnitude, alterando a composição das comunidades de aves e favorecendo aves não-campestres. Nesse contexto, impedir que novas áreas de campo nativo sejam convertidas em plantações de árvores passa a ser imperativo. Embora o manejo do gado aumente a diversidade em nível de paisagem ao criar um mosaico de manchas de vegetação de alturas distintas, maior atenção deve ser dada à manutenção e recuperação de formações densas de herbáceas de grande porte. Isso somente pode ser assegurado através de mudanças no regime do pastejo ou do desenvolvimento de técnicas de manejo alternativas. / Individuals, populations and species tend to select habitats in a non-random way. Consequently, habitat loss and degradation will have different impacts on organisms according to their traits. The effects of habitat loss are straightforward – organisms are eliminated or displaced because of the inexistence of adequate habitat or of low breeding success. Effects of habitat degradation are more subtle and result in the reduction of the capacity of an ecosystem to support some subsets of species. Since habitat loss and degradation reduce niche availability, ecologically specialized taxa with narrow niche requirements are expected to be more extinction prone than habitat generalists. Temperate grasslands have been strongly impacted by habitat loss and degradation. In southeastern South America, the expansion of agriculture and industrial pulpwood plantations are the main sources of habitat loss. Remnants of natural grassland vegetation are used for livestock ranching, being subject to habitat degradation from overgrazing, trampling and inadequate management techniques. The evaluation of how habitat loss and degradation affect the diversity of grassland organisms is vital for the development of management and conservation techniques. The main goal of this thesis is to evaluate how habitat degradation and loss related to cattle ranching and pulpwood plantations affect the diversity and composition of bird communities. We began by exploring the relationship between habitat variables and the composition of the bird community along a gradient of vegetation height determined by grazing in coastal grasslands of the state of Rio Grande do Sul. We then assessed how variations in the relief interact with habitat variables e affect the diversity of birds in rangelands of the Campanha gaúcha. Finally, we evaluated how habitat loss related with grassland afforestation for pulpwood plantations affects the composition of grassland bird communities. Our results demonstrate that habitat degradation resulting from livestock ranching in natural grasslands affects bird communities in a differential way. Birds adapted to stunted grasslands or habitat generalists tend to benefit from grazing, whereas tall-grass specialists are negatively affected. Variations in topography are responsible for reducing the impacts of habitat degradation in grasslands. These variations interact with habitat and have a differential effect on distinct components of diversity. On the other hand, the magnitude of the impact of habitat loss from afforestation is larger, altering the composition of bird communities and favoring a series of non-grassland species. In this sense, protecting remaining grasslands from afforestation is imperative. Although cattle ranching increases diversity at the landscape level by creating a mosaic of vegetation patches of different height, more attention should be given in maintaining and recovering dense formations of tall grassland plants. This can only be achieved by changing grazing regimes or developing alternative management techniques.

There are many different programs that can perform Computer Aided Design (CAD). In order for these programs to share data, file translations need to occur. These translations have typically been done by IGES and STEP files. With the work done at the BYU CAD Lab to create a multi-engineer synchronous heterogeneous CAD environment, these translation processes have become synchronous by using a server and a database to manage the data. However, this system stores part data in a database. The data in the database cannot be used in traditional Product Lifecycle Management systems. In order to remedy this, a new database was developed that enables every edit made in a CAD part across multiple CAD systems to be stored as well as worked on simultaneously. This allows users to access every action performed in a part. Branching was introduced to the database which allows users to work on multiple configurations of a part simultaneously and reduces file save sizes for different configurations by 98.6% compared to those created by traditional CAD systems.

線性迴歸模型中共線性的問題是導致模型不適當的重大原因之一。共線性 的存在不止會影響到參數的估計，使參數的變異變大，還會妨礙我們評估 自變數對模型重要性的能力，甚至會使我們忽略或去除掉重要的自變數。 而變異膨脹因子是診斷線性迴歸模型共線性問題時常用而有效的方法之一 ，但它只是考慮單一自變數的情況。本文則對於模型同時加入一組自變數 時影響原模型共線性的問題，先推導出廣義的判定係數，再利用它推導出 變異膨脹矩陣。再應用這個變異膨脹矩陣發展出六個準則，使得變異膨脹 矩陣有一個單一的指標來對模型的共線性做診斷。最後並以一個例子以實 際的數據，用六個準則對不同的模型做診斷，並嘗試找出各準則的指標。

<p>A Real-Time Brain-Computer Interface is a technical system classifying increased or decreased brain activity in Real-Time between different body movements, actions performed by a person. Focus in this thesis will be on testing algorithms and settings, finding the initial time interval and how increased activity in the brain can be distinguished and satisfyingly classified. The objective is letting the system give an output somewhere within 250ms of a thought of an action, which will be faster than a persons reaction time. </p><p>Algorithms in the preprocessing were Blind Signal Separation and the Fast Fourier Transform. With different frequency and time interval settings the algorithms were tested on an offline Electroencephalographic data file based on the "Ten Twenty" Electrode Application System, classified using an Artificial Neural Network. </p><p>A satisfying time interval could be found between 125-250ms, but more research is needed to investigate that specific interval. A reduction in frequency resulted in a lack of samples in the sample window preventing the algorithms from working properly. A high frequency is therefore proposed to help keeping the sample window small in the time domain. Blind Signal Separation together with the Fast Fourier Transform had problems finding appropriate correlation using the Ten-Twenty Electrode Application System. Electrodes should be placed more selectively at the parietal lobe, in case of requiring motor responses.</p>

This thesis concerns methods of reduced complexity for electronic structure calculations.  When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. At the same time, precarious approximations could jeopardize the reliability of the whole calculation.  In this thesis, the self-consistent field method is seen as a sequence of rotations of the occupied subspace. Errors coming from computational approximations are characterized as erroneous rotations of this subspace. This viewpoint is optimal in the sense that the occupied subspace uniquely defines the electron density. Errors should be measured by their impact on the overall accuracy instead of by their constituent parts. With this point of view, a mathematical framework for control of errors in Hartree-Fock/Kohn-Sham calculations is proposed.  A unifying framework is of particular importance when computational approximations are introduced to efficiently handle large systems. An important operation in Hartree-Fock/Kohn-Sham calculations is the calculation of the density matrix for a given Fock/Kohn-Sham matrix. In this thesis, density matrix purification is used to compute the density matrix with time and memory usage increasing only linearly with system size. The forward error of purification is analyzed and schemes to control the forward error are proposed. The presented purification methods are coupled with effective methods to compute interior eigenvalues of the Fock/Kohn-Sham matrix also proposed in this thesis.New methods for inverse factorizations of Hermitian positive definite matrices that can be used for congruence transformations of the Fock/Kohn-Sham and density matrices are suggested as well. Most of the methods above have been implemented in the Ergo quantum chemistry program. This program uses a hierarchic sparse matrix library, also presented in this thesis, which is parallelized for shared memory computer architectures. It is demonstrated that the Ergo program is able to perform linear scaling Hartree-Fock calculations. / QC 20100908

La simulación molecular presenta la ventaja de ofrecer un marco teórico importante para predecir propiedades termodinámicas y de transporte de fluidos con aplicaciones industriales. En este trabajo, se explotó está ventaja para predecir el equilibrio líquido vapor de agua, compuestos aromáticos y sus mezclas a condiciones tanto sub- como supercríticas. Se realizó una comparación de diferentes potenciales intermoleculares conocidos mediante el cálculo de propiedades termodinámicas de sistemas puros que sirvió de punto de partida para llevar a cabo una optimización de parámetros transferibles para un potencial intermolecular de agua y compuestos aromáticos. En el caso de agua, se llevo a cabo el análisis y evaluación de propiedades termodinámicas de un modelo simple de agua. En este modelo, las contribuciones electrostáticas se aproximan mediante interacciones de corto alcance en vez de las típicas fuerzas de Coulomb de largo alcance. En general, se han encontrado grandes desviaciones con respecto a los datos experimentales, tal como un valor de temperatura crítica de 360K, valor 50% alejado del valor experimental. Debido a que estos resultados nos indican la importancia de incluir las fuerzas de Coulomb en el modelo molecular empleado para reproducir correctamente las propiedades de agua, el trabajo de investigación se ha enfocado en la optimización de los parámetros de los potenciales TIP4P y SPC/E. Los resultados obtenidos muestran que es posible encontrar una mejor aproximación al punto crítico experimental a partir de la optimización del modelo SPC/E. Sin embargo, el buen acuerdo con los experimentos del modelo original a condiciones ambiente se pierde usando los parámetros del modelo optimizado. Por otro lado, la estimación de propiedades de compuestos aromáticos esta de acuerdo con los datos experimentales permitiendo la reproducción de la densidad de líquido saturado, presión de saturación y entalpía de vaporización para compuestos puros. Finalmente, en el caso de mezclas se ha aplicado el conjunto de parámetros obtenidos para aromáticos. Las propiedades termodinámicas de la mezcla binaria aromático-aromático y aromático agua son analizadas en un amplio rango de temperaturas y presiones. Las desviaciones encontradas entre los valores calculados y los experimentales sugieren aplicar un mejor método de optimización para sistemas puros o por otro lado, promover un potencial de interacción intermolecular más sofisticado. Las estimaciones a condiciones cercanas al punto crítico están en buen acuerdo con los datos experimentales. / La simulació molecular presenta l'avantatge d'oferir un marc teòric important per a cercar propietats termodinàmiques i de transport de fluids amb aplicacions industrials. En aquest treball es va explotar aquesta avantatge per predir l'equilibri líquid vapor d'aigua, components aromàtics i les seves mescles, tant a condicions sub com supercrítiques. Es va realitzar una comparació de diferents potencials intermoleculars, coneguts mitjançant el càlcul de propietats termodinàmiques de sistemes purs, que ha servit de punt de sortida per portar a terme una optimització de paràmetres transferibles per a un potencial intermolecular de propietats termodinàmiques d'un model simple d'aigua. En aquest model, les contribucions electrostàtiques s'aproximen mitjançant interaccions de curt abast en lloc de les típiques forces de Coulomb de llarg abast. En general, s'ha trobat grans desviacions respecte a les dades experimentals, tal com un valor de temperatura crítica de 360K, valor 50% allunyat del valor experimental. Degut a que aquests resultats ens indiquen la importància d'incloure les forces de Coulomb en el model molecular emprat per reproduir correctament les propietats d'aigua, el treball d'investigació s'ha enfocat en l'optimització dels paràmetres dels potencials TIP4P i SPC/E. Els resultats obtinguts mostren que és possible trobar una millor aproximació al punt crític experimental a partir de l'optimització del model SPC/E. No obstant, el bon acord amb els experiments del model original a condicions ambientals es perden usant els paràmetres del model optimitzat. Per altre banda, l'estimació de propietats de compostos aromàtics esta d'acord amb les dades experimentals permetent la reproducció de la densitat de líquid saturat, pressió de saturació i entalpia de vaporització per a compostos purs mitjançant el potencial AUA-Aromátics proposat. Finalment, en el cas de mescles s'ha aplicat el conjunt de paràmetres obtinguts per aromàtics. Les propietats termodinàmiques de la mescla binària aromàtic-aromàtic i aromàtic-aigua són analitzades en un ample rang de temperatures i pressions. Les desviacions trobades entre els valors calculats i els experimentals suggereixen aplicar un millor mètode d'optimització per a sistemes purs o, per altre banda, promoure un potencial d'interacció intermolecular més sofisticat. Les estimacions en condicions properes al punt crític tenen un bon acord amb les dades experimentals. / Molecular simulation presents the advantage of providing a unified theoretical framework to model fluid properties for industrial applications. In this work we exploit this advantage to predict thermodynamic properties of pure water and aromatics and their mixtures at sub- and supercritical conditions. A comprehensive comparison of different intermolecular potentials has been carried out in order to analyze model predictions for pure component properties. In addition, an optimization of transferable parameters has been performed for an intermolecular potential for aromatics and water. In the case of water, an analysis and evaluation of the thermodynamic properties of a simple model has been performed. In this model, the electrostatic contributions are approximated by short-range interactions instead of the typical long-range Coulombic forces. On the whole, we found huge deviations with experimental data, such as a critical temperature value of 360K, 50% far away from the experimental value. Since, these calculations indicate the importance of including the electrostatic contribution in order to correctly model water, we also focus on reproducing critical properties from an optimization of the well known TIP4P and SPC/E water model parameters. Results obtained show that a better approximation to the critical point prediction is possible from the optimization of the SPC/E parameters, however, the good agreement with experiments for the original model at room conditions vanishes using the optimized parameters. On the other hand, thermodynamic property estimations of aromatic molecules are in good agreement with experimental data and we are able to reproduce saturation liquid densities, saturation pressures, vaporization enthalpies and liquid structure for pure compounds. Finally, in the case of mixtures, we applied the optimized set of parameters obtained for aromatics. The thermodynamic properties of binary aromatic-aromatic and aromatic water mixtures are analyzed over a wide range of temperatures and pressures. Deviations between the predicted and experimental values are found at low temperatures and high densities suggesting that a better optimization process needs to be performed for the pure systems or a more sophisticated intermolecular interaction potential is needed. Nevertheless, the estimations close to critical conditions are in good agreement with experimental data.