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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.
251

Development of new types of mechanocatalytic systems / Développement de nouveaux systèmes enzymatiques mécano-transductifs

Zahouani, Sarah 25 September 2017 (has links)
Le fascinant processus par lequel les signaux mécaniques sont transformés en réactions biochimiques dans la nature est appelé mécano-transduction. Le but de ma thèse a été de mimer la Nature en élaborant de nouveaux systèmes enzymatiques mécano-transductifs, i.e des matériaux capables de moduler une catalyse enzymatique lorsqu’ils sont sollicités mécaniquement. Nous avons d’abord étudié l’effet de l’étirement sur les chaînes constitutives de films multicouches de polyélectrolytes, matrices souvent utilisées pour le développement de biomatériaux intelligents. Dans le cadre d’une nouvelle stratégie axée sur la modulation mécanique de la conformation, nous avons ensuite élaboré des matrices étirables à base de poly(éthylène glycol)s. Nous avons en particulier développé de tout nouveaux revêtements covalents appelés nanogels qui se sont avérés être déposables sur le silicone étirable et fonctionnalisables avec différentes biomacromolécules, ouvrant ainsi de nouvelles routes biomimétiques. / The fascinating process by which mechanical signals are transformed into biochemical reactions in Nature is called mechanotransduction. The goal of my PhD was to mimic Nature by elaborating new types of mechanocatalytic materials, i.e materials able to modulate a catalytic activity when mechanically stimulated. We first aimed at understanding the impact of stretching on the structural properties of polyelectrolyte multilayers films, polymeric matrices often used for the design of smart biomaterials. Within the framework of a new strategy essentially relying on mechanically induced conformational changes, we then developed stretchable polymeric matrices based on poly(ethylene glycol)s. We more particularly designed new types of covalent coatings, called nanogels. We showed that these architectures were buildable on stretchable silicone and that they could be functionalized with different types of biomacromolecules; thus opening new biomimetic routes.
252

Unsteady hydromagnetic chemically reacting mixed convection MHD flow over a permeable stretching sheet embedded in a porous medium with thermal radiation and heat source/sink

Machaba, Mashudu Innocent 18 May 2018 (has links)
MSc (Mathematics) / Department of Mathematics and Applied Mathematics / The unsteady hydromagnetic chemically reacting mixed convection MHD ow over a permeable stretching sheet embedded in a porous medium with thermal radiation and heat source/sink is investigated numerically. The original partial di erential equations are converted into ordinary di erential equations by using similarity transformation. The governing non-linear partial di erential equations of Momentum, Energy, and Concentration are considered in this study. The e ects of various physical parameters on the velocity, temperature, and species concentration have been discussed. The parameters include the Prandtl number (Pr), Magnetic parameter (M), the Schmidt number (Sc), Unsteady parameter (A), buoyancy forces ratio parameter (N), Chemical reaction (K), Radiation parameter (Nr), Eckert number (Ec), local heat source/sink parameter (Q) and buoyancy parameter due to temperature ( ). The coe cient of Skin friction and Heat transfer are investigated. The coupled non-linear partial di erential equations governing the ow eld have been solved numerically using the Spectral Relaxation Method (SRM). The results that are obtained in this study are then presented in tabular forms and on graphs and the observations are discussed. / NRF
253

Využití kompenzačních cvičení u fotbalistů ve sportovním středisku mládeže / Use of compensatory exercises for footballers in the youth sports center

Florián, Richard January 2020 (has links)
Title: Use of compensatory exercises for footballers in the youth sports center Objectives: The aim of the work is to identify the most common muscle imbalances and to create a compensation program for football players in the category of younger students U12 and U13 in the youth sports center. Methods: The research was based on the diagnosis of players using test exercises, which focused on the occurrence of muscle imbalances and erroneous movement stereotypes according to Bursová (2005), Hošková & Matoušová (2007) and Bursová et al. (2003). Detection was provided by selected functional muscle tests, which were applied in the input and output measurements. Correct performance of the exercise was evaluated as number 1. Incorrect performance was evaluated as number 2. After the initial measurement and evaluation of the degree of muscle imbalances, a compensation program was designed, whose primary task was to eliminate or alleviate muscle imbalances of individual players. The final measurement was used to verify the effectiveness of the compiled compensation program. A one - sample nonparametric Wilcoxon test was used in the work, the task of which was to confirm the validity of the used tests. Results: Due to the fact that the results of selected probands improved in most of the test exercises...
254

The Influence of Static Stretching of Knee Flexors on Knee Biomechanics

Perrin, Joshua David 30 August 2018 (has links)
No description available.
255

Vliv protahovacích cvičení typu strečink na rozsah kloubní pohyblivosti u studentů PF UJEP v Ústí nad Labem / The influence of stretching exercises on the range of joint flexibility in students PF UJEP in Ústí nad Labem

Kabešová, Hana January 2013 (has links)
THE INFLUENCE OF STRETCHING EXERCISES ON THE RANGE OF JOINT FLEXIBILITY IN STUDENTS AT JAN EVANGELISTA PURKYNĚ UNIVERSITY IN ÚSTÍ NAD LABEM The dissertation evaluates the influence of stretching exercises on the range of joint flexibility in students of the study programme Physical Education and Sport at Jan Evangelista Purkyně University in Ústí nad Labem. In total, 128 students aged 21 - 25 (78 women, 50 men) enrolled in the subject Basic Gymnastics took part in the experiment, conducted in the period from February to May of the academic year 2008/2009. Of these, 59 students were excluded by a physiotherapist - i.e. hypermobile men and hypermobile women as well as women with normal flexibility (excluded purposefully) subject to the results of the Thomayer test. In total, data from 39 men and 30 women were used. From April 2009, over a period of six weeks (before the end of the summer term tuition), an intervention flexibility programme including the Anderson static stretching method and the PNF stretching method by Sölveborn were applied for the research file. To evaluate the level of joint flexibility, the Sit and Reach Test and credit exercise to estimate joint flexibility were used. In a controlled interview, out-of-school activities were analysed, which contained stretching exercises with a...
256

Effect of PAK Inhibition on Cell Mechanics Depends on Rac1

Mierke, Claudia Tanja, Puder, Stefanie, Aermes, Christian, Fischer, Tony, Kunschmann, Tom 03 April 2023 (has links)
Besides biochemical and molecular regulation, the migration and invasion of cells is controlled by the environmental mechanics and cellular mechanics. Hence, the mechanical phenotype of cells, such as fibroblasts, seems to be crucial for the migratory capacity in confined 3D extracellular matrices. Recently, we have shown that the migratory and invasive capacity of mouse embryonic fibroblasts depends on the expression of the Rho-GTPase Rac1, similarly it has been demonstrated that the Rho-GTPase Cdc42 affects cell motility. The p21-activated kinase (PAK) is an effector down-stream target of both Rho-GTPases Rac1 and Cdc42, and it can activate via the LIM kinase-1 its down-stream target cofilin and subsequently support the cell migration and invasion through the polymerization of actin filaments. Since Rac1 deficient cells become mechanically softer than controls, we investigated the effect of group I PAKs and PAK1 inhibition on cell mechanics in the presence and absence of Rac1. Therefore, we determined whether mouse embryonic fibroblasts, in which Rac1 was knockedout, and control cells, displayed cell mechanical alterations after treatment with group I PAKs or PAK1 inhibitors using a magnetic tweezer (adhesive cell state) and an optical cell stretcher (non-adhesive cell state). In fact, we found that group I PAKs and Pak1 inhibition decreased the stiffness and the Young’s modulus of fibroblasts in the presence of Rac1 independent of their adhesive state. However, in the absence of Rac1 the effect was abolished in the adhesive cell state for both inhibitors and in their nonadhesive state, the effect was abolished for the FRAX597 inhibitor, but not for the IPA3 inhibitor. The migration and invasion were additionally reduced by both PAK inhibitors in the presence of Rac1. In the absence of Rac1, only FRAX597 inhibitor reduced their invasiveness, whereas IPA3 had no effect. These findings indicate that group I PAKs and PAK1 inhibition is solely possible in the presence of Rac1 highlighting Rac1/PAK I (PAK1, 2, and 3) as major players in cell mechanics.
257

Integrated Real Time Studies to Track all Physical and Chemical Changes in Polyimide Film Processing From Casting to Imidization

Unsal, Emre January 2013 (has links)
No description available.
258

Акутни ефекти различитих садржаја уводно-припремног дела тренинга на моторичке способности и неуромишићну адаптацију кошаркаша / Akutni efekti različitih sadržaja uvodno-pripremnog dela treninga na motoričke sposobnosti i neuromišićnu adaptaciju košarkaša / Acute Effects of Different Types of Warm-up and Stretching on Motor Abilities and Neuromuscular Adaptation of Basketball Players

Stevanović Vuk 06 September 2016 (has links)
<p>Циљ рада: Циљ истраживања је да се утврди разлика у акутним ефектима статичког (СИ) и динамичког истезања (ДИ), у комбинацији са специфичним кошаркашким загревањем (СКЗ), на флексибилност, експлозивну снагу ногу, брзину, агилност и неуромишићну адаптацију кошаркаша јуниорског узраста.</p><p>Методе: Истраживање у оквиру ове докторске тезе су чинила два одвојена експеримента, један спроведен у теренским условима, и други спроведен у лабораторијским. Оба су била &bdquo;cross-over&ldquo; дизајна. У теренском експерименту је учествовало 46 кошаркаша (узраста 17&plusmn;0,83 година), док је у лабораторијском учествовало 12 (узраста 17,7&plusmn;0,49 година). У теренском експерименту су тестиране четири моторичке способности. За процену флексибилности коришћен је тест досезања у седећем претклону, експлозивна снага ногу је процењивана уз помоћ вертикалног скока са контактне плоче, брзина трчањем на 20 метара, док је Т тест коришћен за процену агилности. У лабораторијском експерименту је као мера неурофизиолошке адаптације коришћена промена ексцитабилности &alpha;-мотонеурона, која је представљена као однос Хофмановог (Х) рефлекса и М таласа (Х/М). За њихово одређивање се користио Medelec ST-10 стимулатор (Medelec, Old Woking, UK). Површинске електромиографске електроде су биле постављене на унутрашњој глави m.gastrocnemius-a одскочне ноге, применом тзв. &bdquo;belly-tendon&ldquo; монтаже. Као третмани, у оба експеримента су коришћени протокол статичког и протокол динамичког истезања, уз комбинацију са специфичним кошаркашким загревањем. Мерења су се у оба експеримента изводила у 3 временске тачке и то пре протокола истезања, одмах након протокола истезања (а пре специфичног кошаркашког загревања) и одмах након специфичног кошаркашког загревања.</p><p>Резултати: Резултати истраживања показују да постоје одређене разлике акутних ефеката комбинација протокола СИ+СКЗ и ДИ+СКЗ. Комбинација протокола СИ+СКЗ је повољније утицала на експлозивну снагу ногу и на агилност кошаркаша јуниорског узраста. Ефекти обе комбинације протокола су били готово идентични на флексибилност, а разлика је изостала и у ефектима на брзину, иако је пре СКЗ био&nbsp;уочљив негативан ефекат СИ. Однос Х/М се значајно разликовао одмах након истезања, када је СИ значајно оборило однос, али су се те разлике изгубиле након примене СКЗ.</p><p>Закључак: Посматрајући ефекте комбинације протокола СИ+СКЗ и ДИ+СКЗ на моторичке способности и неуромишићну адаптацију кошаркаша јуниорског узраста, може се закључити да је примена СИ+СКЗ препоручљивија у свакодневном тренингу и такмичењу.</p> / <p>Cilj rada: Cilj istraživanja je da se utvrdi razlika u akutnim efektima statičkog (SI) i dinamičkog istezanja (DI), u kombinaciji sa specifičnim košarkaškim zagrevanjem (SKZ), na fleksibilnost, eksplozivnu snagu nogu, brzinu, agilnost i neuromišićnu adaptaciju košarkaša juniorskog uzrasta.</p><p>Metode: Istraživanje u okviru ove doktorske teze su činila dva odvojena eksperimenta, jedan sproveden u terenskim uslovima, i drugi sproveden u laboratorijskim. Oba su bila &bdquo;cross-over&ldquo; dizajna. U terenskom eksperimentu je učestvovalo 46 košarkaša (uzrasta 17&plusmn;0,83 godina), dok je u laboratorijskom učestvovalo 12 (uzrasta 17,7&plusmn;0,49 godina). U terenskom eksperimentu su testirane četiri motoričke sposobnosti. Za procenu fleksibilnosti korišćen je test dosezanja u sedećem pretklonu, eksplozivna snaga nogu je procenjivana uz pomoć vertikalnog skoka sa kontaktne ploče, brzina trčanjem na 20 metara, dok je T test korišćen za procenu agilnosti. U laboratorijskom eksperimentu je kao mera neurofiziološke adaptacije korišćena promena ekscitabilnosti &alpha;-motoneurona, koja je predstavljena kao odnos Hofmanovog (H) refleksa i M talasa (H/M). Za njihovo određivanje se koristio Medelec ST-10 stimulator (Medelec, Old Woking, UK). Površinske elektromiografske elektrode su bile postavljene na unutrašnjoj glavi m.gastrocnemius-a odskočne noge, primenom tzv. &bdquo;belly-tendon&ldquo; montaže. Kao tretmani, u oba eksperimenta su korišćeni protokol statičkog i protokol dinamičkog istezanja, uz kombinaciju sa specifičnim košarkaškim zagrevanjem. Merenja su se u oba eksperimenta izvodila u 3 vremenske tačke i to pre protokola istezanja, odmah nakon protokola istezanja (a pre specifičnog košarkaškog zagrevanja) i odmah nakon specifičnog košarkaškog zagrevanja.</p><p>Rezultati: Rezultati istraživanja pokazuju da postoje određene razlike akutnih efekata kombinacija protokola SI+SKZ i DI+SKZ. Kombinacija protokola SI+SKZ je povoljnije uticala na eksplozivnu snagu nogu i na agilnost košarkaša juniorskog uzrasta. Efekti obe kombinacije protokola su bili gotovo identični na fleksibilnost, a razlika je izostala i u efektima na brzinu, iako je pre SKZ bio&nbsp;uočljiv negativan efekat SI. Odnos H/M se značajno razlikovao odmah nakon istezanja, kada je SI značajno oborilo odnos, ali su se te razlike izgubile nakon primene SKZ.</p><p>Zaključak: Posmatrajući efekte kombinacije protokola SI+SKZ i DI+SKZ na motoričke sposobnosti i neuromišićnu adaptaciju košarkaša juniorskog uzrasta, može se zaključiti da je primena SI+SKZ preporučljivija u svakodnevnom treningu i takmičenju.</p> / <p>Objective: The aim of this study was to determine the difference of acute effects of static stretching (SS) and dynamic stretching (DS), in combination with specific basketball warm-up (SBWU), on flexibility, explosive leg strength, speed, agility and neuromuscular adaptation of basketball players U18.</p><p>Methods: This study consisted of two separated experiments, first in field conditions, and second conducted in laboratory. Both had &bdquo;cross-over&ldquo; design. Forty-six basketball players (age: 17&plusmn;0,83 years) participated in field experiment, while twelve participated in laboratory experiment (age 17,7&plusmn;0,49 years). In field experiment, four motor abilities were tested. Seat and rech test was used for the evaluation of flexibility, explosive leg strength was evaluated by vertical jump from contact plate, speed by 20m run, and T test was used for agility testing. In laboratory experiment, the excitability of &alpha;-motoneuron was taken for the evaluation of neuromuscular adaptation. It is presented as a ratio of the maximal amplitudes of Hoffman (H) reflex and M wave (H/M). For their determining we used Medelec ST-10 stimulator (Medelec, Old Woking, UK). Surface electromyographic (EMG) electrodes were placed over the m.gastrocnemius medialis, and Achilles tendon, in a &bdquo;belly-tendon&ldquo; montage. In both experiments, SS protocol and DS protocol, in the combination with SBWU, were used as a treatment. Measures were taken in 3 time points: before the stretching, immediately after stretching (and before SBWU) and immediately after the SBWU.</p><p>Results: Results of this study showed that there are certain differences in acute effects of combination of protocols SS+SBWU and DS+SBWU. Combination of protocols SS+SBWU had more positive influence on explosive leg strength and agility of U18 basketball players. The effects of both protocols were almost the same on flexibility, and there was no noticeable difference in effects on speed, although before SBWU there was significant negative of SS. Immediately after the stretching there was significant difference in H/M ratio, it was significantly lower after the SS, but after the application of SBWU, differences disappeared.<br />&nbsp;<br />Conlcusion: Regarding the effects of SS+SBWU and DS+SBWU protocols on motor abilities and neuromuscular adaptation of U18 basketball players, it could be concluded that the use of SS+SBWU is more preferrable in everyday practice and competition.</p>
259

Contribution au traitement du signal pour le contrôle de santé in situ de structures composites : application au suivi de température et à l’analyse des signaux d’émission acoustique / Signal processing for in situ Structural Health Monitoring of composite structures : application to the estimation of the temperature dynamics and to the study of acoustic emission

Hamdi, Seif Eddine 12 October 2012 (has links)
Le contrôle de santé structural ou Structural Health Monitoring (SHM) des matériaux constitue une démarche fondamentale pour la maîtrise de la durabilité et de la fiabilité des structures en service. Au-delà des enjeux industriels et humains qui ne cessent de s’accroître en termes de sécurité et de fiabilité, le contrôle de santé doit faire face à des exigences de plus en plus élaborées. Les nouvelles stratégies de contrôle de santé doivent non seulement détecter et identifier l’endommagement mais aussi quantifier les différents phénomènes qui en sont responsables. Pour atteindre cet objectif, il est nécessaire d’accéder à une meilleure connaissance des processus d’endommagement. Par ailleurs, ceux-ci surviennent fréquemment sous l’effet de sollicitations mécaniques et environnementales. Ainsi, il est indispensable, d’une part, d’élaborer des méthodes de traitement des signaux permettant d’estimer les effets des conditions environnementales et opérationnelles, dans un contexte de l’analyse des événements précurseurs des mécanismes d’endommagement, et, d’autre part, de définir les descripteurs d’endommagement les plus adaptés à cette analyse. Cette étude propose donc des méthodes de traitement du signal permettant d’atteindre cet objectif, dans un premier temps, pour l’estimation des effets externes sur les ondes multidiffusées dans un contexte de contrôle de santé actif et, dans un second temps, pour l’extraction d’un indicateur d’endommagement à partir de l’analyse des signaux d’émission acoustique dans un contexte de contrôle de santé passif. Dans la première partie de ce travail, quatre méthodes de traitement du signal sont proposées. Celles-ci permettent de prendre en compte les variations des conditions environnementales dans la structure, qui dans le cadre de cette thèse, se sont limitées au cas particulier du changement de la température. En effet, les variations de température ont pour effet de modifier les propriétés mécaniques du matériau et par conséquent la vitesse de propagation des ondes ultrasonores. Ce phénomène entraîne alors une dilatation temporelle des signaux acoustiques qu’il convient d’estimer afin de suivre les variations de température. Quatre estimateurs de coefficients de dilatation sont alors étudiés : Il s’agit de l’intercorrélation à fenêtre glissante, utilisée comme méthode de référence, la méthode du stretching, l’estimateur à variance minimale et la transformée exponentielle. Les deux premières méthodes ont été déjà validées dans la littérature alors que les deux dernières ont été développées spécifiquement dans le cadre de cette étude. Par la suite, une évaluation statistique de la qualité des estimations est menée grâce à des simulations de Monte-Carlo utilisant des signaux de synthèse. Ces signaux sont basés sur un modèle de signal multidiffusé prenant en compte l’influence de la température. Une estimation sommaire de la complexité algorithmique des méthodes de traitement du signal complète également cette phase d’évaluation. Enfin, la validation expérimentale des méthodes d’estimation est réalisée sur deux types de matériaux : Tout d’abord, dans une plaque d’aluminium, milieu homogène dont les caractéristiques sont connues, puis, dans un second temps dans un milieu fortement hétérogène prenant la forme d’une plaque composite en verre/epoxy. Dans ces expériences, les plaques sont soumises à différentes températures dans un environnement thermique contrôlé. Les estimations de température sont alors confrontées à un modèle analytique décrivant le comportement du matériau. La seconde partie de ce travail concerne la caractérisation in situ des mécanismes d’endommagement par émission acoustique dans des matériaux hétérogènes. Les sources d’émission acoustique génèrent des signaux non stationnaires... / Structural health monitoring (SHM) of materials is a fundamental measure to master thedurability and the reliability of structures in service. Beyond the industrial and human issuesever increasing in terms of safety and reliability, health monitoring must cope with demandsincreasingly sophisticated. New health monitoring strategies must not only detect and identifydamage but also quantify the various phenomena involved in it. To achieve this objective, itis necessary to reach a better understanding of the damage process. Moreover, they frequentlyoccur as a result of mechanical and environmental stresses. Thus, it is essential, first, to developsignal processing methods for estimating the effects of environmental and operational conditions,in the context of the analysis of precursor events of damage mechanisms, and on theother hand, to define the damage descriptors that are the most suitable to this analysis. Thisstudy proposes signal processing methods to achieve this goal. At first, to the estimation ofexternal effects on the scattered waves in an active health control context, in a second step, tothe extraction of a damage indicator from the signals analysis of acoustic emission in a passivehealth monitoring context.In the first part of this work, four signal processing methods are proposed. These allow takinginto account the variation of environmental conditions in the structure, which in this thesis,were limited to the particular case of temperature change. Indeed, temperature changes have theeffect of altering the mechanical properties of the material and therefore the propagation velocityof ultrasonic waves. This phenomenon then causes a dilation of the acoustic signals that shouldbe estimated in order to monitor changes in temperature. Four estimators of dilation coefficientsare then studied: the intercorrelation sliding window, used as reference method, the stretchingmethod, the minimum variance estimator and the exponential transform. The first two methodshave already been validated in the literature while the latter two were developed specificallyin the context of this study. Thereafter, a statistical evaluation of the quality of estimates isconducted through Monte Carlo simulations using synthetic signals. These signals are basedon a scattered signal model taking into account the influence of temperature. A raw estimateof the computational complexity of signal processing methods also completes this evaluationphase. Finally, the experimental validation of estimation methods is performed on two types ofmaterial: First, in an aluminum plate, homogeneous medium whose characteristics are known,then, in a second step in a highly heterogeneous environment in the form of a compositeglass/epoxy plate. In these experiments, the plates are subjected to different temperatures in acontrolled thermal environment. The temperature estimates are then faced with an analyticalmodel describing the material behavior.The second part of this work concerns in situ characterization of damage mechanisms byacoustic emission in heterogeneous materials. Acoustic emission sources generate non-stationarysignals. The Hilbert-Huang transform is thus proposed for the discrimination of signals representativeof four typical sources of acoustic emission in composites: matrix cracking, debondingfiber/matrix, fiber breakage and delamination. A new time-frequency descriptor is then definedfrom the Hilbert-Huang transform and is introduced into an online classification algorithm. Amethod of unsupervised classification, based on the k-means method, is then used to discriminatethe sources of acoustic emission and the data segmentation quality is evaluated. Thesignals are recorded from blank samples, using piezoelectric sensors stuck to the surface of thematerial and sensitive samples (sensors integrated within the material)...
260

Modélisation de l'adsorption des molécules à fort impact sur l'environnement et la santé dans des matériaux nanoporeux en couplant des approches quantiques et classiques / Modelling the adsorption of molecules of high environmental and health impact in nanoporous materials by coupling quantum and classical approaches

Nour, Zalfa 20 April 2011 (has links)
L'adsorption de CO dans la faujasite échangée au CuI et au Na+ a été modélisée à l'aide des approches quantiques (DFT) et classiques (Monte Carlo). Grâce à l'approche DFT, la surface d'énergie potentielle de la faujasite a été explorée. Différents types d'interactions de CO avec les cations ont été identifiés, pour chacune les effets induits par l'adsorption de CO aux niveaux structural et énergétique ont été analysés, et le calcul de la fréquence de vibration de CO a été réalisé. Grâce aux valeurs obtenues, une nouvelle attribution des spectres d'adsorption de CO dans CuY et NaY a été établie. D'un autre côté, grâce aux simulations Monte Carlo dans l'ensemble Grand Canonique, les propriétés d'adsorption (isothermes et enthalpies) de la faujasite vis-à-vis de CO ont été modélisées, et le mécanisme microscopique d'adsorption de CO a été établi. La mise en œuvre de ces simulations a nécessité de paramétrer un nouveau champ de force destiné à décrire les interactions CO/faujasite et CO/CO. / CO adsorption in CuI and Na+ exchanged faujasite has been modeled by mean of quantum (DFT) and classical (Monte Carlo) approaches. By mean of the DFT calculations, faujasite potential energy surface has been explored. Different types of CO interactions with the cations have been highlighted, for each one of them CO adsorption effects on the structural and energetic parameters have been analyzed, and calculations of the CO stretching frequency have been performed. Thanks to our calculated values, a new attribution of CO adsorption spectra in CuY and NaY has been established. On another side, by mean of Monte Carlo simulations in the Grand Canonical ensemble, faujasite adsorption properties regarding CO (isotherms and enthalpies) have been modeled, and the CO adsorption mechanism has been established at the microscopic level. The implementation of these simulations has required the derivation of a new force field describing the CO/faujasite and CO/CO interactions.

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