WorldCat Identities

Marry, Virginie (1974-....).

Overview
Works: 12 works in 12 publications in 2 languages and 12 library holdings
Roles: Other, Thesis advisor, Author, opp
Publication Timeline
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Most widely held works by Virginie Marry
Modélisation multi-échelle des interfaces dans un milieux poreux argileux partiellement saturé en eau by Vivien Ramothe( )

1 edition published in 2019 in French and held by 1 WorldCat member library worldwide

In the present study, we present our procedure to develop a model translating physical phenomenon underlying in the surface tension fluctuations of complex electrolytic solutions, as a function of ions concentration, in high salinity regime (close to saturation). We aim for that model to be integrated in a more complete software, thus predicting for example the distribution of saline waters on porous media and the mobility of all present species. At higher scale (meso- and macroscopic) we use thermodynamic considerations to solve the Gibbs adsorption isotherm. In that equation the chemical potential fluctuations of the solvated species is calculated with Pitzer model while the ionic distribution in the vicitnity of the interface is calculated through Poisson-Boltzmann equation. Close to the saturation regime, tha model is not suitable to equal experimental data. Thereupon molecular dynamics allow us to better understand and estimate the importance of the approximations used in the mesoscopic model. Thereby we explored the limits of Poisson-Boltzmann model, by constraining ions distributions in the vicinity of the interface, by using the ones obtained by molecular dynamics simulations. An overview of the current surface tension and contact angles models already existing at micro-, meso- and macroscopic scale, as long as their application field was realized. We particularly focused on the material transport codes in non saturated porous media. We can cite, for surface tension calculations, work of Jungwirth, Tobias and Wick team (microscopic models), Levin (mesoscopic models), Manciu and Ruckenstein (macroscopic models). For contact angle calculations we can also cite Iglauer and Daub's team at the microscopic level and Hanly et al. Horiuchi et al. and Chuarev et Starov at the macroscopic level. First screening of the state of the art on surface tension lead us to target specific electrolytes (Li+, Na+, K+, Cl-, Br- and I-), interesting minerals (clay, silica, ...) and a collection of relevant physical phenomenon in ion-solvent interaction. We also performed some experimental measurement of surface tension on specific electrolytes due to the fact that experimental data were missing in the litterature. A comprehensive bibliographical study was also conducted on experimental data available on the distribution of present species in the vicinity of the interface. Two different method were particularly used for liquid-liquid interface investigations : non-linear optical spectroscopy (SHG/SFG) by Golapakrisnan et al. and near ambient pressure photoelectronic spectroscopy (NAPXPS) by Ghosal. The first method mentioned allow ambient pressure and temperature measurement but is insensitive to monoatomic ions on vibration spectrum, whilst the second method can detect any species present at the interface but is poorly resolved in space, which forces experimentalist to make measurement in saturation conditions. In our methodological process we choose to constrain the mesoscopic ionic distributions at the interface by concentration profiles obtained by molecular dynamics, anion/cation concentration ratios obtained by NAPXPS and surface tension measurements. The water model used in our molecular dynamics simulations is Dang-Chang polarizable model, and ionic parameters were obtained using PIM force field. Considering that some of the ions of interest are not yet parametrized, we used ab initio calculations to get those parameters and get insight in surface tension fluctuations as a function of the chemical nature and concentration of ions. Therefore, we obtained a set of one to two minimized parameters for each ion, satisfyingly reproducing surface tension variation of nine different electrolytic solutions on a concentration window going from infinite dilution to high concentration (>5 M)
Electronic structure of interfaces studied by in situ real-time XPS by Lucía Pérez Ramírez( )

1 edition published in 2020 in English and held by 1 WorldCat member library worldwide

Les interfaces jouent un rôle essentiel dans une large gamme de phénomènes et d'applications qui incluent la catalyse hétérogène, la conversion et le stockage d'énergie, la corrosion des métaux et d'autres processus environnementaux. En fait, les interfaces déterminent généralement la fonctionnalité et l'efficacité d'un matériau impliqué dans un processus particulier. Cependant, leur caractérisation n'est pas souvent une tâche simple et elle s'accompagne d'une série de défis, tant du point de vue instrumental que théorique. Le défi instrumental est associé à la nécessité d'émuler des conditions « réelles » lors de l'étude des réactions interfaciales (c'est-à-dire être capable de travailler dans des environnements gazeux de moyenne à haute pression). Le défi théorique est associé à une approche parfois trompeuse (voire absente) des phénomènes d'alignement de niveaux électroniques qui se produisent lors d'une réaction chimique. Dans cette thèse, les deux défis sont surmontés grâce à l'utilisation de techniques XPS avancées pour caractériser trois types d'interfaces, chacune d'une importance particulière dans un domaine spécifique. Les trois projets de ce travail sont divisés en « alignement de bandes dans une interface solide/gaz », « alignement de bandes dans une interface métal/solution avec un couple redox » et « une surface modèle pour étudier la liaison hydrogène et les déplacements d'énergie de liaison »
Modélisation microscopique de la structure et de la dynamique de l'eau et des ions dans les argiles de stockage de type montmorillonite by Virginie Marry( )

1 edition published in 2002 in French and held by 1 WorldCat member library worldwide

Multi-Scale Study of Foam Flow Dynamics in Porous Media by Christopher Yeates( )

1 edition published in 2019 in English and held by 1 WorldCat member library worldwide

Pour ce travail, nous utilisons un micromodèle à haute complexité et à structure fixe pour faire une série d'expériences en variant la vitesse d'injection, la qualité de la mousse, les distributions de taille de bulles d'injection, et la méthode d'injection. Nous mettons en œuvre un suivi individuel de bulles pour associer les propriétés d'écoulement aux propriétés de taille de bulles ainsi que les caractéristiques structurelles du milieu poreux. Nous proposons de nouveaux outils pour décrire l'écoulement d'un point de vue global et local de différentes manières. Nous établissons des comportements spécifiques à chaque taille de bulle, en montrant que les bulles des mousses piégées sont plus probables d'être de taille inférieure aux tailles de bulles moyennes, alors que les mousses en mouvement accèdent elles-mêmes à différents chemins d'écoulement selon les tailles de bulles. Les bulles plus volumineuses s'écoulent en majorité dans des chemins préférentiels à haute vitesse, généralement parallèles au gradient de pression, mais les petites bulles sont transportées en supplément à l'intérieur de chemins transversaux liant les chemins préférentiels. Ailleurs, pour nos données nous démontrons l'importance supérieure de la fraction de mousse piégée vis-à-vis de la densité de bulles quant à l'explication microscopique de la viscosité apparente, malgré une contribution des deux. Nous caractérisons structurellement les zones piégées à répétition, comme étant soit des zones à faible coordination de pore, de faible taille de seuil d'entrée, d'orientation de seuil désavantageuse, ou une combinaison de ceux-ci. Les zones à fort écoulement échappent à une caractérisation en termes de paramètres de structure locale et nécessitent une considération de l'information des différents chemins traversant la totalité du modèle. À ce but, afin de décrire les zones à fort écoulement, nous développons un modèle générant des chemins, utilisant une représentation en graphe du milieux poreux, basé sur une décomposition initiale en pores et seuils, qui intègre seulement les notions de taille de seuil et d'orientation de seuil relatif au gradient de pression pour caractériser les chemins
Multiscale experimental and numerical study of the structure and the dynamics of water confined in clay minerals by Emmanuel Guillaud( )

1 edition published in 2017 in English and held by 1 WorldCat member library worldwide

Clay are complex minerals with a multiscale porosity and a remarkable ability to swell under humid atmosphere. These materials have many applications in catalysis, waste management, construction industry... However, the properties of confined water are still not fully understood, due in particular to the complexity of water itself. The aim of this work is, using mainly molecular simulations and vibrational spectroscopy, to understand the structure and the dynamics of water confined in clay minerals. To evaluate the accuracy of numerical models to describe water confined in clay minerals, and to understand the origin of its structural and dynamical properties, a large part of the work was devoted to the building blocks of clays: pure bulk water, water at the surface of a solid, and salt water. To this extent, the viscoelastic properties of water from the deeply supercooled regime to the boiling temperature were investigated using classical molecular dynamics. The evolution of the friction properties of water on a prototypical solid surface was also analyzed, and the accuracy of ab initio approaches and empirical salt models was studied.In a second part, those results were confronted to the properties of water confined in clay minerals at low and room temperature, studied both experimentally and numerically. Experimental work consisted mostly in extensive far- and -mid infrared absorption spectrometry measurements, whereas numerical work mainly consisted in empirical molecular dynamics simulations. Especially, the existence of confinement- or temperature-induced phase transitions of confined water was investigated
Catalytical reactions and environmental chemistry modifications as seen by synchrotron radiation NAP-XPS by Anthony Boucly( )

1 edition published in 2017 in English and held by 1 WorldCat member library worldwide

The NAP-XPS is a revolutionary new tool that makes possible to use the advantages of a standard XPS analysis (sensitivity to the different chemical elements as well as their states) at a near-ambient pressure (mbar range) thus enabling in situ studies closer to real conditions. Two fields fully benefit from this new machine: environmental chemistry and catalysis. In our case for the field of environmental chemistry we are interested in studying the hydration of so-called swelling clays. I have here demonstrated that it is indeed possible to follow the hydration of counter-ions and highlighted different behavior according to their natures. Moreover, I have been able to demonstrate a beam induced pyridine photolysis phenomenon in the presence of water in these confined media. Concerning catalysis, I studied the oxidation of CO on nanocatalysts composed in particular of platinum an excellent catalyst but sensitive to the CO poisoning. This reaction is for us a prototypical reaction to test the behavior of Pt, Zn, PtZn nanocatalysts. Here, I have been able to determine the onset temperature of the CO oxidation reaction. Moreover, by adding zinc to platinum and forming a bimetallic nanocatalyst, I have improved its resistance to oxidation and proved that zinc alone is also capable of catalyzing the oxidation of CO in the form of creation / destruction of carbonate
Un champ de force polarisable pour l'étude des argiles à l'échelle moléculaire by Stéphane Tesson( )

1 edition published in 2016 in French and held by 1 WorldCat member library worldwide

The wide use of clay minerals in industrial applications is partly due to their remarkable properties of water retention at the mineral surface. Retention and transport mechanisms of water molecules and ions at the surface of clays can be modeled at the atomic scale via different classical methods such as molecular dynamics. These methods require to parametrize in advance the interaction between the atoms of the system. The goal of this study is to improve the description of these systems via the parametrization of a new polarizable force field entirely based on density functional theory calculations.The structure, the thermodynamics and the dynamics properties of pyrophyllite, talc and Na-, Ca-, Sr- and Cs-montmorillonite are well reproduced. The atomic structure of sheets and interfoliar space are in good agreement with experimental results
Modélisation à l'échelle microscopique des fluides et des solutés dans des argiles saturées et insaturées by Sébastien Le Crom( )

1 edition published in 2019 in French and held by 1 WorldCat member library worldwide

Les minéraux argileux ont été sélectionnés par l'Andra dans le projet Cigéo de stockage de déchets nucléaires pour leur propriétés d'adsorption et leur très faible perméabilité. Dans ce contexte d'exploitation, du gaz peut s'introduire dans les pores du milieu naturel initialement saturé, créant localement des conditions transitoires partiellement saturées dont il est essentiel de quantifier l'impact pour s'assurer de la pérennité du stockage. Dans les pores argileux, de l'ordre du nanomètre, le transfert de l'eau et des solutés est fortement influencé par les interactions électrostatiques avec les surfaces. Nous avons utilisé la dynamique moléculaire afin d'étudier l'effet de surfaces chargées sur les propriétés des espèces à l'échelle atomique. Nous avons tout d'abord sondé l'effet de la prise en compte de la polarisabilité des espèces dans les interactions (champ de force) sur un système de référence de montmorillonite saturée. La polarisabilité s'est avérée changer de façon notable l'organisation et la dynamique des espèces au sein du pore. Elle augmente notamment le nombre de paires ioniques formées en solution, ce qui amène une structuration en couche des ions polarisables à l'interface avec l'argile. L'effet de l'insaturation en air sur les propriétés des espèces confinées au sein d'un pore argileux s'est révélé être important pour les très grandes insaturations. Dans les pores très insaturés, les cations se placent entre la surface et les anions afin d'écranter la charge négative de l'argile créant localement une surcompensation de la charge. La diffusion des espèces est contrôlée par celle des cations qui varie en fonction du type de champ de force utilisé
Simulation moléculaire d'interfaces solide-liquide : calcul de la tension de surface by Thibaud Dreher( )

1 edition published in 2018 in French and held by 1 WorldCat member library worldwide

Le présent manuscrit présente le développement méthodologique du calcul de la tension de surface d'interfaces solide-liquide via des simulations de dynamique moléculaire. Après une courte présentation des avancées dans le domaine du calcul de la tension de surface pour les interfaces fluide-fluide et solide-fluide, les principales méthodes de calcul de la tension de surface d'un point de vue théorique sont montrées et généralisées pour le cas des interfaces solide-liquide, puis mises en oeuvre dans le cas de simulations de dynamique moléculaire. Un système école, constitué d'une feuille de graphène pour la phase solide et d'un bain de méthane pour la phase liquide, est ensuite étudié pour observer l'influence des artefacts de simulation sur le calcul de la tension de surface, montrant en particulier des effets de taille bien plus importants que pour le cas des interfaces liquide-liquide. Un autre système constitué d'une tranche de cuivre pour la phase solide, et d'un bain de méthane pour la phase liquide, a permis d'étudier l'effet inédit aux systèmes solide-liquide appelé anisotropie, montrant en particulier l'importance du caractère tensoriel de la tension de surface pour ce type de système. L'influence des paramètres du potentiel croisé entre les atomes de cuivre et de méthane est ensuite étudié. Finalement, deux systèmes applicatifs sont abordés, d'une part le système graphène-eau permettant d'étudier les effets de l'interaction électrostatique, et d'autre part un système constitué d'un solide explosif, le 1,3,5-triamino-2,4,6-trinitrobenzène (TATB) en contact avec un bain polymère pour la phase liquide, représentatif d'un cas réel d'intérêt
Molecular-level controls on water and organics intercalation in layered minerals by Jerry Lindholm( )

1 edition published in 2020 in English and held by 1 WorldCat member library worldwide

Layered minerals are naturally abundant and often display a large surface area in relation to their weight. For swelling layered minerals, most of this area is contained between the layers in the interlayer space. Their large surface area makes them interesting in many different fields and applications, such as adsorbents, catalysts or as carriers for other particles that can be intercalated and exchanged. In order for the materials to be used effectively, it is hence necessary to have a fundamental understanding of how these processes occur, and ways to predict them. To address adsorption of water, an isotherm model was created to describe the hydration process on layered materials. The model decomposed the process of adsorptions into internal and external, adsorption and condensation, and could specifically handle hydration in the expanding interlayer nanopores. Adsorption and desorption isotherms of two different materials, Montmorillonite and Birnessite was successfully modelled, where the former was ion-exchanged with the counter-cations Li + , Na + , K + , Cs + , Mg 2+ , Ca 2+ , Sr 2+ , Cu 2+ , whereas the latter contained K + . This indicated that this isotherm model is applicable to also other layered materials. The adsorption process was also characterized experimentally with vibrational spectroscopy (FTIR) and multivariate statistical techniques (MCR), in order to generate spectral- and concentration profiles of the involved components. In order to also investigate adsorption of different organic molecules, the intercalation of alcohols and a cationic surfactant was investigated in separate studies. Clay-water-alcohol systems of eight alcohols were characterized experimentally by XRD as well as by molecular dynamics simulations, using different combinations of classical force fields for the clay (ClayFF, ClayFFMod, INTERFACE) and for the alcohols (CGenFF, GAFF, OPLS). It was found that the optimal force field combination varied with the fitting approach. A brute force sensitivity analysis indicated that the comparison with the experimental XRD data was more dependent on the relative interlayer loading than the positions of the atoms, an important result for future similar benchmarking studies. By intercalating and adsorbing a cationic surfactant (CTAB) to Montmorillonite at increasing concentrations, the effects of solvent polarity and the CTAB interlayer content on the Montmorillonite interlayer swelling was investigated. It was found that moderately polar solvents such as DMSO, in combination with CTAB in a planar bilayer configuration resulted in the greatest adsorption of the lipophilic solute alizarin
Organisation et dynamique d'espèces chargées au voisinage de surfaces solides par modélisation de l'échelle atomique à l'échelle micrométrique by Pauline Bacle( )

1 edition published in 2017 in French and held by 1 WorldCat member library worldwide

The presence of solid surfaces can modify the organization and the dynamics of charged species in solution with potential applications from the transport of polluants to formation of the firt biopolymers. We study charged systems with increasing complexity in the vicinity of a clay surface by numerical methods. The level of description should be adapted according to the relevant properties while limiting calculation times. Modeling the transport of ions in a clay sample requires to describe its complex structure but also the interactions between the mobile particles considered as punctual and the solid walls. We propose a mesoscopic model composed of a two-media system in which the displacement of the ions obtained by Brownian dynamics is conditioned by the localization of the diffusing species whith the diffusion coefficients being extracted from atomic simulations of molecular dynamics. For non-punctual species such as polyelectrolytes, the system can be simplified by constructing a coarse-grained model that allows to gain access to time scales adapted to diffusion phenomenon thanks to Langevin dynamics simulations. Two cases are considered, with an explicit or non-explicit description of the counter-ions, and the parameters are calibrated on atomic simulations. However, for complex charged molecules such as nucleotides, an atomic description is necessary to take into account the specific interactions emerging from the local structure of the molecule. Then, metadynamics simulations give quantities related to "rare" phenomena such as the adsorption of molecules on the surface of clay
Description topologique des phénomènes d'hydratation et développement méthodologique de fonctionnelles doubles hybrides à séparation de portée by Cairedine Kalai( )

1 edition published in 2018 in French and held by 1 WorldCat member library worldwide

This thesis deals with hydration phenomena of organic compounds at the molecular scale. The Schrodinger equation considered within the Born-Oppenheimer approximation and within a non-relativistic context contains all the physics necessary to describe in particular the micro-solvation of organic compounds. Methods that are based on a multi-determinant wave function are able to account for micro-hydration phenomena with a precision approaching the experimental reality. These methods are limited by the size of the system. The use of DFT seems necessary for a study of complexes, even for a limited number of water molecules. It turns out that these methods do not take into account dispersive interactions. Empirical corrections have recently been proposed to address this problem. However, these corrections apply only to the energy and to the geometry of the hydrated complexes, the wave function not being affected by the correction. Other alternatives for taking into account dispersion effects using double-hybrid methods should thus be considered. This can be done by introducing a range separation on the electronic interactions. There are two main objectives in this thesis. The first one is to propose a new double-hybrid method with range separation allowing a satisfactorily description of the hydration phenomena at the molecular scale. The second objective consists in using topological tools allowing the prediction of hydrated organic compounds using the electrostatic molecular potential and the characterization of these non-covalent interactions by the "Atoms in molecules" theory
 
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Audience level: 0.98 (from 0.86 for Simulation ... to 1.00 for Multi-Scal ...)

Alternative Names
Cassaigne, Virginie

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