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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Mejoramiento de mallas de triángulos usando GPU

Sanhueza Sanhueza, Gabriel Alfonso January 2018 (has links)
Memoria para optar al título de Ingeniero Civil en Computación / Una malla triangular es un modelo de representación de objetos que consiste en un conjunto de vértices, caras (triángulos) y lados (aristas). Estas mallas son muy usadas en computación gráfica y en simulaciones numéricas. Estas mallas pueden no ser suficientemente buenas como para poder realizar cálculos sobre ellas, dado el riesgo de propagar errores, cuando los triángulos que conforman estas mallas son demasiado delgados. Para mejorar/refinar los triángulos que se consideran de mala calidad existen distintos algoritmos, tales como Lepp-Bisección, Lepp-Delaunay o Lepp-Centroide, que hasta ahora solo tienen implementaciones en CPU (ya sean secuenciales o multi-core). El concepto de Lepp (Longest-Edge Propagation Path) consiste en comenzar con un triángulo de la malla, ir hacia el triángulo vecino por su arista más larga sucesivamente, hasta llegar a la última arista más larga que tienen los triángulos en común, llamada arista terminal. El objetivo de esta memoria es diseñar e implementar una solución mixta que usa tanto GPU (parte paralela) y CPU (parte secuencial) para el algoritmo Lepp-Centroide, de tal forma de poder explorar las posibilidades que ofrece la GPU en el mejoramiento y refinamiento de mallas. Para cumplir con este objetivo se implementó la aplicación QLepp2D, la cual consiste en la unión de una biblioteca (QLepp2D-lib) y una interfaz gráfica (QLepp2D-gui) que permiten al usuario cargar una triangulación y mejorarla/refinarla de manera rápida y simple, utilizando el poder que ofrece la biblioteca de OpenCL para paralelizar este procesamiento. QLepp2D-lib está escrita en C++ y OpenCL 1.2. Esta biblioteca puede ser instalada en el sistema y ser usada por otros programas. QLepp2D-gui está escrita usando Qt y utiliza QLepp2D-lib como demostración de la facilidad de uso de esta biblioteca. Adicionalmente, es posible portar la interfaz a distintos idiomas, por lo que es posible utilizarla en distintos sistemas, traduciendo la aplicación de forma automática. Con esta aplicación es posible conseguir el mejoramiento/refinamiento de mallas de triángulos con una velocidad más de 2 veces superior para el procesamiento completo y más de 400 veces superior para el algoritmo del método más rápido, además de demostrar el poder de OpenCL para adaptarse a cualquier dispositivo que posea una implementación disponible. / Proyecto Fondecyt Nº 1181506
2

Étude des facteurs de variation des globulines sériques chez la vache laitière

Chorfi, Younès January 2005 (has links)
Thèse numérisée par la Direction des bibliothèques de l'Université de Montréal.
3

Modelo de segmentación y caracterización de objetos en escenas basados en métodos estocásticos

Arques Corrales, Pilar 15 June 2007 (has links)
La visión es uno de los sentidos más importantes que posee el ser humano. Inicialmente la visión por computador trató de imitar al sistema visual humano, pero la cantidad de información captada y procesada es tal, que dicha imitación sigue siendo actualmente una utopía. Por ello, los sistemas de visión por computador se dividen en distintas fases, (captación, preprocesamiento, segmentación, análisis de formas y clasificación de objetos), que son abordadas de manera independiente, aunque existe una gran interrelación entre todas ellas. Esta tesis aporta un nuevo modelo de visión por computador, centrado en las fases de segmentación y análisis de formas, buscando en ambos casos una buena respuesta. Previamente se analiza cuál es el espacio de color más adecuado para plantear el modelo. En la fase de segmentación de imágenes, se comparan dos métodos, uno de ellos utilizando una función de energía y otro mediante la utilización de un umbral. Utilizando el algoritmo definido para la segmentación de imágenes, en la fase de análisis de formas, se consigue definir una única propiedad que describe de manera unívoca cada uno de los objetos de una base de datos, el Histograma de distancias al centroide. / Vision is one of the most important senses that humans have. Initially, computer vision tried to imitate the human visual system, but the amount of captured and processed information is so huge that, nowadays, the imitation is still an Utopia. That is why the computer vision systems are divided into several phases (capture, preprocessing, segmentation, shape analysis and object classification), that are usually tackled independently, although there exists an important interrelation between them. This thesis proposes a new model for computer vision, focused on the segmentation and shape analysis stages, with the aim in both cases of having good results. In a previous study, an analysis to determine the most suitable colour space for the model is done. In the image segmentation phase, two methods are compared, one of them using an energy function and the other using a threshold. The image segmentation algorithm is used in the shape analysis phase to define a unique feature to totally describe an object and to distinguish it from all the others in a data base. This feature is the Distances to Centroid Histogram.
4

Detec??o e diagnostico de agarramento em v?lvulas posicionadoras

Venceslau, Allan Robson Silva 31 January 2013 (has links)
Submitted by Automa??o e Estat?stica (sst@bczm.ufrn.br) on 2016-03-02T22:51:52Z No. of bitstreams: 1 AllanRobsonSilvaVenceslau_DISSERT.pdf: 4005156 bytes, checksum: 19abdee5a925ca31403b67505767b149 (MD5) / Approved for entry into archive by Arlan Eloi Leite Silva (eloihistoriador@yahoo.com.br) on 2016-03-03T23:46:03Z (GMT) No. of bitstreams: 1 AllanRobsonSilvaVenceslau_DISSERT.pdf: 4005156 bytes, checksum: 19abdee5a925ca31403b67505767b149 (MD5) / Made available in DSpace on 2016-03-03T23:46:03Z (GMT). No. of bitstreams: 1 AllanRobsonSilvaVenceslau_DISSERT.pdf: 4005156 bytes, checksum: 19abdee5a925ca31403b67505767b149 (MD5) Previous issue date: 2013-01-31 / Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico - CNPq / Agarramento, ou atrito est?tico, em v?lvulas posicionadoras ? um problema muito comum nos processos industriais modernos. Recentemente, muitos estudos s?o desenvolvidos para tentar entender, modelar e detectar esse tipo de problema. Por?m quantificar o agarramento ainda ? um desafio. Uma vez que a posi??o da v?lvula (mv) ? normalmente desconhecida em um processo industrial, o principal desafio ? diagnosticar agarramento tendo conhecimento apenas dos sinais de sa?da do processo (pv) e o sinal de controle (op). Neste trabalho ? apresentada uma proposta baseada em Redes Neurais Artificiais para detectar e quantificar o grau de agarramento em v?lvulas utilizando apenas as informa??es de pv e op. Diferentes m?todos para o pr?-processamento do conjunto de treinamento da Rede Neural s?o apresentados. Esses m?todos s?o baseados no c?lculo de Centroide e de Transformada de Fourier. A proposta ? validada atrav?s de um processo simulado e os resultados obtidos foram satisfat?rios. / Valve stiction, or static friction, in control loops is a common problem in modern industrial processes. Recently, many studies have been developed to understand, reproduce and detect such problem, but quantification still remains a challenge. Since the valve position (mv) is normally unknown in an industrial process, the main challenge is to diagnose stiction knowing only the output signals of the process (pv) and the control signal (op). This paper presents an Artificial Neural Network approach in order to detect and quantify the amount of static friction using only the pv and op information. Different methods for preprocessing the training set of the neural network are presented. Those methods are based on the calculation of centroid and Fourier Transform. The proposal is validated using a simulated process and the results show a satisfactory measurement of stiction.
5

Desenvolvimento de extrato hidrossolúvel à base de castanha-do-brasil (bertholletia excelsa) e macadâmia (Macadamia integrifolia) / Development of water-soluble extract produced by brazil nut (bertholletia excelsa) and macadamia (Macadamia integrifolia)

Machado, André Luiz Borges 23 February 2017 (has links)
Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2017-04-04T10:15:18Z No. of bitstreams: 2 Dissertação - André Luiz Borges Machado - 2017.pdf: 4018960 bytes, checksum: 0f752eee89eafe0cb8606742dc6901b7 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2017-04-04T10:15:52Z (GMT) No. of bitstreams: 2 Dissertação - André Luiz Borges Machado - 2017.pdf: 4018960 bytes, checksum: 0f752eee89eafe0cb8606742dc6901b7 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Made available in DSpace on 2017-04-04T10:15:52Z (GMT). No. of bitstreams: 2 Dissertação - André Luiz Borges Machado - 2017.pdf: 4018960 bytes, checksum: 0f752eee89eafe0cb8606742dc6901b7 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Previous issue date: 2017-02-23 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / Brazil nut (Bertholletia excelsa) and Macadamia (Macadamia integrifolia) are rich feeds with excellent nutrients with higher quality. The main form of consumption of these nuts and almonds are in natura, but there are products which can be elaborated using these raw materials with high nutritional value and pleasant flavor. Water-soluble extracts are an alternative to consume them, which consist of fluid food of plant origin, that can be produced by nuts, oleaginous and even some grasses and they have great commercial appeal since they are free of animal’s fats, “lac free” (free of lactose) and have high rate of minerals. Thus, this research aimed to determine the best formulation, to accompany physical and microbiological stability, proximal composition, to estimate the shelf life and to determine the rheological behavior of a water-soluble extract made of Brazil nut and Macadamia. For the construction of mathematical models, with the purpose of knowing the effect of the variation of water, Brazil nut and Macadamia concentrations, basic components in the elaboration of the product on the proximal composition and physical aspects such as pH, titratable acidity and colorimetry, a simplex centroid design for mixtures was used and provided quadratic and cubic models showing excellent adjustment of experimental data. The Global Acceptance and Purchase Intention tests were performed for each experiment proposed by simplex centroid design and the Tukey test was used in order to determine the best proportion among the components of the ternary mixture. The formulation of water-soluble extract composed of 70% (w/w) water, 15% (w / w) Brazilian nut and 15% (w/w) Macadamia was considered to be the most preferred by tasters submitted to the sensory evaluations. In order to improve the product’s flavor, 10% (w/v) of sugar, expressed as sucrose, was added and the concentration of preservatives citric acid, potassium sorbate and sodium benzoate was reduced. The product was processed technologically under hygienic conditions and filled in 220 ml transparent glass bottles, hermetically sealed with metal crown cork, pasteurized at 80 °C/25 min, stored under refrigeration at 4 ° C and had its stability evaluated during 28 days. Growth of Thermotolerant Coliforms, Positive Coagulase Staphylococci, Salmonella sp, Molds and Yeasts during the evaluation period was not detected. There was a significant variation (p < 0.05) in pH in the first two weeks of storage, and remained without significant variation (p > 0.05) for the other weeks analyzed. The acidity remained constant throughout the lifetime. The product showed a yellowish-white color throughout the study, determined by the coordinates of the colorimetry. Sensory analysis scores for odor, color, taste and global impression averaged around 6, thus, concluding that the product has a 28 days of shelf life. The rheological profile of the beverage was evaluated at three different temperatures, at 25 °C (room temperature), at 45 °C (temperature of the disintegration stage of Brazil nut and Macadamia with water in blender), and at 80 °C, (pasteurization temperature). The Ostwald-de-Waele model was considered the best to describe the beverage flow and since the calculated flow rate of the model, was less than 1 at the temperatures studied, it had concluded that the beverage behaved as a fluid Non-Newtonian pseudoplastic. The apparent viscosity curves of the mixed drink were plotted and showed that the apparent viscosity decreased significantly (p < 0.05) with the increasing of temperature. / A Castanha-do-Brasil (Bertholletia excelsa) e a Macadâmia (Macadamia integrifolia) são alimentos ricos em nutrientes de excelente qualidade. A principal forma de consumo de nozes e amêndoas é in natura, porém existem produtos que podem ser elaborados a partir destas matérias-primas com alto valor nutricional e também de sabor agradável. Uma alternativa ao consumo desses alimentos são os extratos hidrossolúveis, que consistem em alimentos fluidos de origem vegetal que podem ser produzidos a partir de castanhas, oleaginosas e até mesmo algumas gramíneas e possuem grande apelo comercial, uma vez que são isentos de gorduras animais, não possuem lactose e apresentam alto teor de minerais. Sendo assim, esta pesquisa objetivou determinar a melhor formulação, acompanhar a estabilidade física e microbiológica, composição proximal, estimar a vida útil e determinar o comportamento reológico de um extrato hidrossolúvel a base de Castanha-do-Brasil e Macadâmia. Para a construção de modelos matemáticos, com a finalidade de se conhecer o efeito da variação das concentrações de água, Castanha-do-Brasil e Macadâmia, dos componentes básicos na elaboração do produto sobre a composição proximal e aspectos físicos como pH, acidez titulável e colorimetria, utilizou-se o planejamento experimental para misturas tipo simplex centroide que forneceu modelos quadráticos e cúbicos com excelente ajuste frente aos dados experimentais. Os Testes de Aceitação Global e Intenção de Compra foram realizados para cada experimento proposto pelo planejamento simplex centroide e o teste de Tukey foi utilizado a fim de determinar a melhor proporção entre os componentes da mistura ternária. A formulação de extrato hidrossolúvel composta por 70% (p/p) de água, 15% (p/p) de Castanha-do-Brasil e 15% (p/p) de Macadâmia, foi considerada como a mais preferida pelos provadores submetidos as avaliações sensoriais. Com a finalidade de melhorar o sabor do produto, adicionou-se 10% (p/v) de açúcar, expressos em sacarose, e reduziu-se a concentração dos conservantes ácido cítrico, sorbato de potássio e benzoato de sódio. O produto foi processado tecnologicamente sob condições higiênicas, sendo envasado em garrafas de vidro transparente de 220 mL, fechado hermeticamente com tampas metálicas do tipo coroa, pasteurizado a 80 °C/25 min, armazenado sob refrigeração a 4 °C e teve sua estabilidade avaliada por 28 dias. Não foi detectado o crescimento de Coliformes Termotolerantes, Estafilococos Coagulase Positiva, Salmonella sp, Bolores e Leveduras durante o período de avaliação. Houve variação significativa (p < 0,05) do pH nas duas primeiras semanas de estocagem, estabilizando-se para as demais semanas analisadas. A acidez se manteve constante durante todo o período de vida útil. O produto apresentou coloração branco-amarelada durante todo o estudo, determinada pelas coordenadas da colorimetria. As notas das análises sensoriais para Odor, Cor, Sabor e Impressão Global tiveram média em torno de 6, concluindo assim que o produto tem vida útil de, pelo menos, 28 dias. Foi avaliado o perfil reológico da bebida em três temperaturas distintas, a 25 ºC (temperatura ambiente), a 45 ºC, (temperatura da etapa de desintegração da Castanha-do-Brasil e Macadâmia com a água em liquidificador), e a 80 ºC, (temperatura de pasteurização). O modelo de Ostwald-de-Waele foi considerado o melhor para descrever o escoamento da bebida e uma vez que o índice de escoamento calculado do modelo foi menor que 1, nas temperaturas estudadas, conclui-se que a bebida comportou-se como um fluido não newtoniano pseudoplástico. As curvas de viscosidade aparente da bebida mista foram plotadas e mostram que a viscosidade aparente diminuiu significativamente (p < 0,05) com o aumento da temperatura.
6

Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study

Thomas, Vibin 11 1900 (has links)
La nature des acides dans un environnement aqueux est primordiale dans de nombreux aspects de la chimie et de la biologie. La caractéristique principale d'un acide est sa capacité à transférer un proton vers une molécule d'eau ou vers n'importe quelle base, mais ce procédé n'est pas aussi simple qu'il y paraît. Il peut au contraire être extrêmement complexe et dépendre de manière cruciale de la solvatation des différents intermédiaires de réaction impliqués. Cette thèse décrit les études computationnelles basées sur des simulations de dynamique moléculaire ab initio qui ont pour but d'obtenir une description à l'échelle moléculaire des divers procédés de transferts de proton entre acide et bases dans un milieu aqueux. Pour cela, nous avons étudié une serie de système, dont l'acide hydrofluorique aqueux, l'acide trifluoroacétique aqueux, et un système modèle constitué d'un phénol et d'une entité carboxylate reliés entre eux par une molécule d'eau en solution aqueuse. Deux états intermédiaires ont été identifiés pour le transfert d'un proton depuis un acide. Ces intermédiaires apparaissent stabilisés par un motif local de solvatation via des ponts H. Leurs signatures spectroscopiques ont été caractérisées au moyen de la spectroscopie infrarouge, en utilisant le formalisme de la dynamique moléculaire ab initio, qui inclut l'effet quantique nucléaire de manière explicite. Cette étude a aussi identifié trois chemins de réaction élémentaire, qui sont responsable pour le transfert d'un proton d'un acide à une base, ainsi que leurs échelles de temps caractéristiques. Les conclusions tirées de ces études sont discutées dans les détails, au niveau moléculaire, avec une emphase sur les comparaisons entre les résultats théoriques et les mesures expérimentales obtenues dans a littérature ou via des collaborateurs. / The nature of acids in an aqueous environment is fundamental to many aspects of chemistry and biology. The defining feature of an acid is its ability to transfer a proton to water or to any accepting base, but this seemingly simple process can be complex and highly dependent on the solvation involving different reaction intermediate species. This thesis describes computational studies based on first principles molecular dynamics simulations aimed at obtaining molecular-level descriptions of diverse proton transfer process involving acids and bases in liquid water. For that, we have investigated a variety of systems including aqueous hydrofluoric acid, aqueous trifluoroacetic acid and a model system comprising of a phenol and a carboxyate molecule bridged by a water molecule in aqueous solution. Two different intermediate stages of proton transfer from an acid were identified which are found to be stabilized by distinct local H-bond solvation pattern. Their spectroscopic signatures were characterized using infrared spectroscopy computed from first principles molecular dynamics simulations which incorporate nuclear quantum effects explicitly. This study also identified three elementary reaction pathways that are responsible for proton translocation from acid to the base and their characteristic time scales. Conclusions drawn from this study are discussed in molecular detail, highlighting experimental comparisons.
7

[en] TEXT CATEGORIZATION: CASE STUDY: PATENT S APPLICATION DOCUMENTS IN PORTUGUESE / [pt] CATEGORIZAÇÃO DE TEXTOS: ESTUDO DE CASO: DOCUMENTOS DE PEDIDOS DE PATENTE NO IDIOMA PORTUGUÊS

NEIDE DE OLIVEIRA GOMES 08 January 2015 (has links)
[pt] Atualmente os categorizadores de textos construídos por técnicas de aprendizagem de máquina têm alcançado bons resultados, tornando viável a categorização automática de textos. A proposição desse estudo foi a definição de vários modelos direcionados à categorização de pedidos de patente, no idioma português. Para esse ambiente foi proposto um comitê composto de 6 (seis) modelos, onde foram usadas várias técnicas. A base de dados foi constituída de 1157 (hum mil cento e cinquenta e sete) resumos de pedidos de patente, depositados no INPI, por depositantes nacionais, distribuídos em várias categorias. Dentre os vários modelos propostos para a etapa de processamento da categorização de textos, destacamos o desenvolvido para o Método 01, ou seja, o k-Nearest-Neighbor (k-NN), modelo também usado no ambiente de patentes, para o idioma inglês. Para os outros modelos, foram selecionados métodos que não os tradicionais para ambiente de patentes. Para quatro modelos, optou-se por algoritmos, onde as categorias são representadas por vetores centróides. Para um dos modelos, foi explorada a técnica do High Order Bit junto com o algoritmo k- NN, sendo o k todos os documentos de treinamento. Para a etapa de préprocessamento foram implementadas duas técnicas: os algoritmos de stemização de Porter; e o StemmerPortuguese; ambos com modificações do original. Foram também utilizados na etapa do pré-processamento: a retirada de stopwords; e o tratamento dos termos compostos. Para a etapa de indexação foi utilizada principalmente a técnica de pesagem dos termos intitulada: frequência de termos modificada versus frequência de documentos inversa TF -IDF . Para as medidas de similaridade ou medidas de distância destacamos: cosseno; Jaccard; DICE; Medida de Similaridade; HOB. Para a obtenção dos resultados foram usadas as técnicas de predição da relevância e do rank. Dos métodos implementados nesse trabalho, destacamos o k-NN tradicional, o qual apresentou bons resultados embora demande muito tempo computacional. / [en] Nowadays, the text s categorizers constructed based on learning techniques, had obtained good results and the automatic text categorization became viable. The purpose of this study was the definition of various models directed to text categorization of patent s application in Portuguese language. For this environment was proposed a committee composed of 6 (six) models, where were used various techniques. The text base was constituted of 1157 (one thousand one hundred fifty seven) abstracts of patent s applications, deposited in INPI, by national applicants, distributed in various categories. Among the various models proposed for the step of text categorization s processing, we emphasized the one devellopped for the 01 Method, the k-Nearest-Neighbor (k-NN), model also used in the English language patent s categorization environment. For the others models were selected methods, that are not traditional in the English language patent s environment. For four models, there were chosen for the algorithms, centroid vectors representing the categories. For one of the models, was explored the High Order Bit technique together with the k-NN algorithm, being the k all the training documents. For the pre-processing step, there were implemented two techniques: the Porter s stemization algorithm; and the StemmerPortuguese algorithm; both with modifications of the original. There were also used in the pre-processing step: the removal of the stopwards; and the treatment of the compound terms. For the indexing step there was used specially the modified documents term frequency versus documents term inverse frequency TF-IDF . For the similarity or distance measures there were used: cosine; Jaccard; DICE; Similarity Measure; HOB. For the results, there were used the relevance and the rank technique. Among the methods implemented in this work it was emphasized the traditional k-NN, which had obtained good results, although demands much computational time.
8

Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study

Thomas, Vibin 11 1900 (has links)
La nature des acides dans un environnement aqueux est primordiale dans de nombreux aspects de la chimie et de la biologie. La caractéristique principale d'un acide est sa capacité à transférer un proton vers une molécule d'eau ou vers n'importe quelle base, mais ce procédé n'est pas aussi simple qu'il y paraît. Il peut au contraire être extrêmement complexe et dépendre de manière cruciale de la solvatation des différents intermédiaires de réaction impliqués. Cette thèse décrit les études computationnelles basées sur des simulations de dynamique moléculaire ab initio qui ont pour but d'obtenir une description à l'échelle moléculaire des divers procédés de transferts de proton entre acide et bases dans un milieu aqueux. Pour cela, nous avons étudié une serie de système, dont l'acide hydrofluorique aqueux, l'acide trifluoroacétique aqueux, et un système modèle constitué d'un phénol et d'une entité carboxylate reliés entre eux par une molécule d'eau en solution aqueuse. Deux états intermédiaires ont été identifiés pour le transfert d'un proton depuis un acide. Ces intermédiaires apparaissent stabilisés par un motif local de solvatation via des ponts H. Leurs signatures spectroscopiques ont été caractérisées au moyen de la spectroscopie infrarouge, en utilisant le formalisme de la dynamique moléculaire ab initio, qui inclut l'effet quantique nucléaire de manière explicite. Cette étude a aussi identifié trois chemins de réaction élémentaire, qui sont responsable pour le transfert d'un proton d'un acide à une base, ainsi que leurs échelles de temps caractéristiques. Les conclusions tirées de ces études sont discutées dans les détails, au niveau moléculaire, avec une emphase sur les comparaisons entre les résultats théoriques et les mesures expérimentales obtenues dans a littérature ou via des collaborateurs. / The nature of acids in an aqueous environment is fundamental to many aspects of chemistry and biology. The defining feature of an acid is its ability to transfer a proton to water or to any accepting base, but this seemingly simple process can be complex and highly dependent on the solvation involving different reaction intermediate species. This thesis describes computational studies based on first principles molecular dynamics simulations aimed at obtaining molecular-level descriptions of diverse proton transfer process involving acids and bases in liquid water. For that, we have investigated a variety of systems including aqueous hydrofluoric acid, aqueous trifluoroacetic acid and a model system comprising of a phenol and a carboxyate molecule bridged by a water molecule in aqueous solution. Two different intermediate stages of proton transfer from an acid were identified which are found to be stabilized by distinct local H-bond solvation pattern. Their spectroscopic signatures were characterized using infrared spectroscopy computed from first principles molecular dynamics simulations which incorporate nuclear quantum effects explicitly. This study also identified three elementary reaction pathways that are responsible for proton translocation from acid to the base and their characteristic time scales. Conclusions drawn from this study are discussed in molecular detail, highlighting experimental comparisons.

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