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Thematische Bibliographien / Ionic Liquid interaction / Dissertationen

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Dissertationen zum Thema „Ionic Liquid interaction“

Autor: Grafiati

Veröffentlicht am 18. Mai 2024

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1

Biplab, Rajbanshi. "Investigation of host- guest inclusion complexation of some biologically potent molecules and solvent consequences of some food preservations with the manifestation of synthesis, characterization and innovative applications." Thesis, University of North Bengal, 2020. http://ir.nbu.ac.in/handle/123456789/3963.

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2

Hossain, Mohammad Zahid. "A new lattice fluid equation of state for associated CO₂ + polymer and CO₂ + ionic liquid systems." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53475.

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The phase behavior of CO2 + polymer systems is of interest in polymer synthesis, flue and natural gas processing, polymer foam and nanoparticle processing, and drug delivery. Theoretical and experimental evidence suggests that CO2 is able to interact with electron donating functional groups in polymers to form weak Lewis acid – base or EDA (Electron Donor Acceptor) complexes. These complexes can have a significant effect on the phase behavior of associated CO2 + polymer systems. In spite of this, however, the phase equilibria of only a few associated CO2 + polymer systems have been measured. S

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3

Wang, Yong-Lei. "Electrostatic Interactions in Coarse-Grained Simulations : Implementations and Applications." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-92707.

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Electrostatic interactions between charged species play a prominent role in determining structures and states of physical system, leading to important technological and biological applications. In coarse-grained simulations, accurate description of electrostatic interactions is crucial in addressing physical phenomena at larger spatial and longer temporal scales. In this thesis, we implement ENUF method, an abbreviation for Ewald summation based on non-uniform fast Fourier transform technique, into dissipative particle dynamics (DPD) scheme. With determined suitable parameters, the computation

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4

França, João. "Solid-liquid interaction in ionanofluids. Experiments and molecular simulation." Thesis, Université Clermont Auvergne‎ (2017-2020), 2017. http://www.theses.fr/2017CLFAC077.

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L'un des principaux domaines de recherche en chimie et en ingénierie chimique implique l'utilisation de liquides ioniques et de nanomatériaux comme alternatives à de nombreux produits chimiques et processus chimiques, comme ce dernier étant actuellement considérés comme non respectueux de l'environnement. Leur utilisation potentiel comme nouveaux fluides de transfert de chaleur et matériaux de stockage de chaleur, qui peuvent obéir à la plupart des principes de la chimie verte, nécessite l'étude expérimentale et théorique des mécanismes de transfert de chaleur dans les fluides complexes comme

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5

Cremer, Till [Verfasser], and Hans-Peter [Akademischer Betreuer] Steinrück. "Ionic Liquid Bulk and Interface Properties : Electronic Interaction, Molecular Orientation and Growth Characteristics = Ionische Flüssigkeiten und deren Volumen- und Grenzflächeneigenschaften / Till Cremer. Betreuer: Hans-Peter Steinrück." Erlangen : Universitätsbibliothek der Universität Erlangen-Nürnberg, 2012. http://d-nb.info/1021259578/34.

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6

Cho, Chul-Woong [Verfasser], Jorg Akademischer Betreuer] Thöming, and Ingo [Akademischer Betreuer] [Krossing. "The contribution of molecular interaction potentials to properties and activities of ionic liquid ions in solution / Chul-Woong Cho. Gutachter: Jorg Thöming ; Ingo Krossing. Betreuer: Jorg Thöming." Bremen : Staats- und Universitätsbibliothek Bremen, 2012. http://d-nb.info/1071993739/34.

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7

Ashworth, Claire. "A computational investigation of local interactions within ionic liquids and ionic liquid analogues." Thesis, Imperial College London, 2015. http://hdl.handle.net/10044/1/58256.

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The potential applications of ionic liquids and related analogues are diverse. However, for large-scale industrial applications low cost ionic liquids are required. Moreover, for the full potential of ionic liquids to be realised, a fundamental link between molecular level interactions, structuring and the bulk phase properties must be established. Deep eutectic solvents (DESs) and protic ionic liquids have been identified as candidates for the potential application of chalcopyrite leaching. The choline chloride – urea DES and 1- butylimidazolium hydrogensulphate protic ionic liquid were selec

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8

Mamusa, Marianna. "Colloidal interactions in ionic liquids." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2014. http://tel.archives-ouvertes.fr/tel-01058482.

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Ionic liquids (ILs) are a novel class of ionic solvents, which are being used more and more often in chemical systems based on nanoparticles (NP) for several industrial and technological applications. However, at present we are unable to master the state of dispersion or aggregation of NP in these solvents, and the classic theories applied to colloidal stability, such as the DLVO, cannot be applied. In particular, the difficulty is found in the description of the electrostatic interactions in these ionic media. In this work, we try to better understand colloidal interactions in ILs through two

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9

Hessey, Stephen. "Surface interactions of ionic liquids." Thesis, University of Nottingham, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.664318.

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This thesis presents an investigation into the interactions between IL surfaces and gases through studying the kinetics of absorption, adsorption and desorption. A model for absorption is presented in which a gaseous molecule that impacts the surface first enters a physisorbed state, from which it can either desorb or be absorbed into the bulk IL.

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10

Choudhury, Subhankar. "Physicochemical study of diverse interactions of ionic liquids and biologically active solutes prevailing in liquid environments." Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2763.

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11

Turner, Adam Henry. "Investigations of ionic liquid-solute interactions towards applications." Thesis, Queen's University Belfast, 2016. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.713456.

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12

He, Yunfei. "Study on the interfacial properties of surfactants and their interactions with DNA." Thesis, Paris 11, 2013. http://www.theses.fr/2013PA112112/document.

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Ayant une partie hydrophile et une partie hydrophobe, les tensioactifs peuvent s'adsorber sur des interfaces et d'abaisser la tension interfaciale (γ), ce qui améliore les propriétés interfaciales. Tensioactifs chargés sont également utilisés dans des applications biologiques, par exemple dans la livraison de gènes. Dans cette thèse, nous avons étudié les propriétés d'adsorption des tensioactifs, à la fois aux interfaces air/eau et sur l'ADN pour former des complexes.La première partie de la thèse se concentre sur les études d'interface de tensioactifs. Pour comprendre comment ils fonctionnent

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13

Jain, P. "Ionic liquids: hydrophobicity, enthalpic effects accompanying ionic interactions and their transport properties." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2017. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/4353.

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14

Mendonça, Carlos Miguel Nóbrega. "Interactions between ionic liquids and cell membrane models." Master's thesis, Universidade de Aveiro, 2014. http://hdl.handle.net/10773/13836.

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Mestrado em Biotecnologia Molecular<br>This work proposes the study of the interactions, at a molecular level, between diverse ionic liquids (ILs) and the membrane cells, by applying membrane cell models, namely Langmuir-Blodgett technique. We intend to establish a better understanding about the role of the interactions of ILs with membrane cells, in specific, the imidazolium and choliniumcholinium families. Hence, we propose the evaluation of the effect of the concentration as well as of the alkyl chain lengths of imidazolium ILs, on the lipid monolayers organization and stability and compare

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15

Sinxi, Monde. "The nature of interactions in Alkylimidazolium based ionic liquids." Master's thesis, University of Cape Town, 2015. http://hdl.handle.net/11427/16197.

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Ionic liquids are materials that have the ability to be designed for specific tasks. Their properties can be adjusted by changing the molecular constituents of the liquid or the intermolecular interactions between composite ions through functionalisation. Therefore, understanding the nature of the interactions between ions is important. In the thesis, we use density functional theory calculations to obtain conformers of 1-ethyl-3-methylimidazolium ([emim]+)paired with the anions [Cl]-, [Br]-, [MeCO2]-, [CF3CO2]-, [MeSO3]-, [CF3SO3]-, [BF4]- and [PF6]-. We analyse the structures of the pairs an

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16

Martin, Pierre. "Studies of interactions between ions in ionics liquids electrolytes by nuclear magnetic resonance." Thesis, Orléans, 2018. http://www.theses.fr/2018ORLE2044/document.

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Ce travail de thèse porte sur l’étude d’électrolytes pour utilisation dans des systèmes de stockage énergétiques tels que les batteries lithium-ions. Les matériaux spécifiques à cette étude sont des liquides ioniques à base de pyrrolidinium avec le fluorosulfonylimide (FSI) en tant que contre-ion, le tout dopé au lithium.La méthode de caractérisation principale est la spectroscopie par Résonance Magnétique Nucléaire (RMN) qui peut être utilisée pour résoudre la structure, la dynamique ou encore l’arrangement spatial entre les anions et les cations. Des mesures de diffusion et des expériences d

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17

Roy, Milan Chandra. "Investigation of assorted interactions of vital compounds aqueous ionic liquid and vitamin solutions and solvent arrangements." Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2756.

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18

Ferguson, J. L. "Interactions of Ionic Liquids with Micro-organisms, Enzymes, and Polymers." Thesis, Queen's University Belfast, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.527694.

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19

Buckley, Matthew. "Ionic liquids interacting with small molecules and a gold (110) surface." Thesis, University of Nottingham, 2016. http://eprints.nottingham.ac.uk/33771/.

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This thesis presents investigations into the interactions of ionic liquids (ILs). An investigation on the interaction of the ionic liquid 1-octyl-3-methylimidazolium tetrafluoroborate ([C8C1Im][BF4]) with three small molecules will focus on how the desorption kinetics are perturbed by interaction with the IL. A monolayer of 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C2C1Im][NTf2]) interacting with a Au(110) crystal facet is investigated using normal incidence x-ray standing wave (NIXSW) to resolve positional information. Acetone, sulfur dioxide and water interacting with

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20

Captain, Janine Elizabeth. "Non-thermal Interactions on Low Temperature Ice and Aqueous Interfaces." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/6995.

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Electron-impact ionization of low-temperature water ice leads to H+, H2+, and H+(H2O)n=1-8 desorption. The threshold energy for ESD of H2+ from CI and H3O+ from PASW and ASW is 22 ± 3 eV. There is also a H2+ yield increase at 40 ± 3 eV and a 70 ± 3 eV threshold for ESD of H+(H2O)n=2-8 from PASW and ASW. H2+ production and desorption involves direct molecular elimination and reactive scattering of an energetic proton. Both of these channels likely involve localized two-hole one-electron and/or two-hole final states containing 4a1, 3a1 and/or 2a1 character. The 70 eV cluster ion threshol

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21

Fields, Patrice R. "Methods for the Characterization of Electrostatic Interactions on Surface-Confined Ionic Liquid Stationary Phases for High Pressure Liquid Chromatography." University of Cincinnati / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1307044073.

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22

Dutta, Ashutosh. "Exploration of diversified interactions of some significant compounds prevalent in several environments by physicochemical contrivance." Thesis, University of North Bengal, 2018. http://ir.nbu.ac.in/handle/123456789/2787.

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23

Nyberg, Erik. "Lubrication mechanism of hydrocarbon-mimicking ionic liquids." Licentiate thesis, Luleå tekniska universitet, Maskinelement, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-65505.

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Lubrication is critical in order to achieve high efficiency and reliability of machine elements such as gears, bearings, and other moving mechanical assemblies (MMA). In space applications, tribological properties of lubricants are quickly growing more important. Traditional space systems such as satellites imply MMA such as gyroscopes, antenna pointing mechanisms, and solar array drives. These MMA operate in high vacuum (<10-5 Pa) under lightly loaded conditions. Modern space missions on the other hand, such as remotely operated vehicles used for in-situ Mars exploration relies on differen

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Gibson, Joshua Simon. "Probing the interaction of 1-octyl-3-methylimidazolium containing ionic liquids with small molecules." Thesis, University of Nottingham, 2017. http://eprints.nottingham.ac.uk/48171/.

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Ionic Liquids (ILs) have drawn a great deal of attention as carbon capture agents, and in order to understand them studies must be performed probing the CO2–IL interaction. Many studies have focused upon measuring the solubility of CO2 within ILs, with fewer studies directly probing the CO2 adsorption environments within the IL. Understanding of the adsorption environments is of fundamental for the use of ILs industrially, if they are to be successfully applied within carbon capture and storage devices. Temperature programmed desorption (TPD) has been used to study the CO2–IL interaction withi

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Chen, Mingtao. "Bridging Mesoscale Phenomena and Macroscopic Properties in Block Copolymers Containing Ionic Interactions and Hydrogen Bonding." Diss., Virginia Tech, 2018. http://hdl.handle.net/10919/84525.

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Anionic polymerization and controlled radical polymerization enabled the synthesis of novel block copolymers with non-covalent interactions (electrostatic interaction and/or hydrogen bonding) to examine the relationships between mesoscale phenomenon and macroscopic physical properties. Non-covalent interactions offer extra intra- and inter-molecular interactions to achieve stimuli-responsive materials in various applications, such as artificial muscles, thermoplastic elastomers, and reversible biomacromolecule binding. The relationship between non-covalent interaction promoted mesoscale phenom

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Kim, Hannah. "The synthesis and purification of Chiral Amino Acid Ionic Liquids and Investigation of Quantitative Solvent-Solute Interactions." Thesis, Imperial College London, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.486364.

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This project divides into two halves: the synthesis, purification and characterisation of numerous ionic liquids including amino acid based chiral ionic liquids and polarity studies, which have been undertaken to further the understanding and quantification ofthe solvent-solute interactions by use of Kalmet-Taft measurements. In the early 1980s, the introduction of cleaner technologies to eliminate or significantly reduce hazardous waste generation became a major concern. In particular, a high priority to find alternatives to volatile organic compounds (VOC's), which were found to be very dama

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Galluzzi, M. "INTERFACIAL PROPERTIES OF IONIC LIQUIDS:ELECTRIC PROPERTIES OF THIN FILMS AND INTERACTION WITH MODEL MEMBRANES AND LIVING CELLS." Doctoral thesis, Università degli Studi di Milano, 2014. http://hdl.handle.net/2434/229734.

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Room-Temperature Ionic Liquids (ILs) have attracted considerable interest in recent years. This interest is motivated by the physico-chemical properties of these systems, tunable modifying the chemical structure of ions. Generally, ILs show chemical and thermal stability, i.e. they do not easily decompose or react. Furthermore, these compounds remain liquid over an extended range of temperatures, in which they show also a remarkably low volatility. The low vapor pressure of ILs, promote them as good solvents for the growing field of the ”Green Chemistry”, in substitution of the volatile organi

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Bordes, Emilie. "Graphène dans des liquides ioniques : interactions aux interfaces, exfoliation, stabilisation." Thesis, Université Clermont Auvergne‎ (2017-2020), 2017. http://www.theses.fr/2017CLFAC052.

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L'exfoliation en phase liquide du graphite est l'une des méthodes les plus prometteuses pour augmenter la production et la disponibilité commerciale du graphène. Le processus d'exfoliation peut être décrit, de manière conceptuelle, en quatre étapes: le contact du graphite avec le liquide, l'intercalation du solvant entre les feuillets de graphène, la dispersion du matériau à deux dimension et sa stabilisation en phase liquide. Comme les liquides ioniques peuvent être facilement obtenus avec différentes structures moléculaires et donc des propriétés physicochimiques modulables, ils ont été util

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Schmeißer, Matthias [Verfasser], and Rudi van [Akademischer Betreuer] Eldik. "Kinetic, Mechanistic and Structural Studies on Metal-Ligand-Interactions in Ionic Liquids / Matthias Schmeißer. Betreuer: Rudi van Eldik." Erlangen : Universitätsbibliothek der Universität Erlangen-Nürnberg, 2011. http://d-nb.info/1015781993/34.

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30

Möller, Johannes [Verfasser], Metin [Akademischer Betreuer] Tolan, and Roland [Akademischer Betreuer] Winter. "Liquid-liquid phase separation and intermolecular interactions in dense protein solutions : High pressure SAXS studies on lysozyme solutions of high ionic strength / Johannes Möller. Betreuer: Metin Tolan. Gutachter: Roland Winter." Dortmund : Universitätsbibliothek Dortmund, 2014. http://d-nb.info/1096224976/34.

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31

Möller, Johannes Verfasser], Metin [Akademischer Betreuer] [Tolan, and Roland [Akademischer Betreuer] Winter. "Liquid-liquid phase separation and intermolecular interactions in dense protein solutions : High pressure SAXS studies on lysozyme solutions of high ionic strength / Johannes Möller. Betreuer: Metin Tolan. Gutachter: Roland Winter." Dortmund : Universitätsbibliothek Dortmund, 2014. http://nbn-resolving.de/urn:nbn:de:101:1-201604121768.

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32

Anderson, Emily Baird. "Synthesis and Non-Covalent Interactions of Novel Phosphonium-Containing Polymers." Diss., Virginia Tech, 2010. http://hdl.handle.net/10919/28849.

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Phosphonium ions readily compare to ammonium ions in regards to their aggregate characteristics, thermal stability, and antibacterial activity. Ionic aggregation in phosphonium-based polymers provides thermoreversible crosslinks, ideal for reversible self-assembly, self-healing, and smart response. In polymers, these ionic functionalities aggregate, providing improved moduli, and altering the size and structure of ionic aggregates regulates polymer melt processability. This dissertation highlights phosphonium-based chemistry for the synthesis of novel step-growth ionomers and structure-prop

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Crohare, Adeline. "Mélanges de polymères thermoplastiques, compatibilisés par des liquides ioniques, pour le développement de multifilaments." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSEI029.

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Cette étude décrit l’élaboration de nouveaux multifilaments textiles offrant un compromis ténacité/élasticité inédit. Ces multifilaments sont composés de mélanges de polymères immiscibles, soit PA66/élastomère soit PET/élastomère, compatibilisés tous les deux par des liquides ioniques. L’incorporation de 1%m de liquide ionique dans ces mélanges a permis de diminuer la tension interfaciale entre les polymères, permettant ainsi d’affiner les morphologies des mélanges binaires et d’améliorer les propriétés mécaniques. Cette compatibilisation a été réalisée sans augmentation de la viscosité des mé

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Mouawad, Charbel. "Transfert de matière dans un système solide/liquide "ions/eau/pectine" : interactions, partage ionique et simulation par dynamique moléculaire." Thesis, Vandoeuvre-les-Nancy, INPL, 2007. http://www.theses.fr/2007INPL072N/document.

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Mass transfer intervening during the process of immersion influences the final composition of the product. These transfers primarily depend on the size of the immersed products, as well as temperature, the concentration and the nature of the solution of immersion. The main objective of this work is to study the mass transfer phenomena (water loss and solid gain) in solid/liquid system constituted of vegetable product (eggplant) immerged in salt solution. We determined the kinetic studies of eggplant in different salts solutions with two concentrations (saturation and 20%) at 3°C. The physicoch

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Rodrigues, Fabio. "Espectroscopia Raman de líquidos iônicos imidazólicos: interações interiônicas, organização estrutural e efeitos de micro-ambiente." Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-10112010-103107/.

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O presente trabalho tem como objetivo principal um estudo sistemático de líquidos iônicos imidazólicos, ou seja, sais líquidos a temperaturas relativamente baixas derivados do anel imidazol, tendo como técnica principal a espectroscopia Raman. Foram estudados os cátions 1-alquil-3- metilimidazólio e 1-alquil-2,3-dimetilimidazólio, sendo o grupo alquil composto por 2, 4, 6, 8 ou 10 átomos de carbono, com os ânions brometo, hexafluorofosfato ou bis(trifluorometanosulfonil)imida (TFSI-), totalizando 30 sistemas distintos. O estudo foi dividido em três partes. Na primeira, foram estudados composto

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Nicolau, Bruno Giuliano. "Estudos espectroscópicos de misturas líquido iônico/sal de lítio." Universidade de São Paulo, 2011. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-31082011-150312/.

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A adição de sais de lítio à líquidos iônicos gera mudanças em propriedades físicas relevantes, que comprometem sua possível aplicação em baterias de lítio, como aumento de viscosidade e redução da condutividade iônica. Possíveis causas para tais efeitos foram estudadas através da utilização de Espectroscopia Raman e Espectroscopia de Efeito Óptico Kerr. Foram estudadas as misturas dos liquídos iônicos: 1-butil-3metilimidazólio, N-(3- etóxietil)-N-metilmorfolínio e cátion 1-(3-etóxietil)-2,3-dimetilimidazólio possuindo em comum o contra-íon bis(trifluorometanosulfonil)imideto com diferentes con

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Böes, Elvis Sidnei. "Estudo computacional de líquidos iônicos do tipo imidazólio com substituintes insaturados." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2012. http://hdl.handle.net/10183/55483.

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Os métodos computacionais da química quântica foram empregados para estudar as estruturas moleculares e as energias de interação de cátions e ânions que são componentes de alguns líquidos iônicos funcionalizados, derivados do imidazólio. O estudo teve como objetivo comparar e relacionar os efeitos da presença de funcionalização nos substituintes das posições 1 e 3 do cátion imidazólio, nas propriedades desses líquidos iônicos. Essa funcionalização pode ocorrer pela presença de insaturações, grupos aromáticos, éteres, álcoois, tióis, aminas, nitrilas entre outros grupos nas cadeias dos substitu

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Raw, Juliana. "Estudo da interação de líquidos iônicos com proteínas modelo." Universidade de São Paulo, 2016. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22112016-153329/.

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Líquidos iônicos (LIs) são sais que se encontram no estado líquido em temperaturas menores que 100ºC e que vêm ganhando protagonismo na área chamada química verde, prometendo: substituir solventes nocivos ao meio ambiente, aprimorar componentes eletrônicos, favorecer biocatálises dentre outros. Sua alta estabilidade e baixa toxicidade são frequentemente afirmadas, porém, devem ainda ser melhor investigadas. Com o objetivo de implementar o entendimento da interação dos líquidos iônicos com sistemas de relevância biológica, realizamos um estudo sistemático acerca da interação de 3 diferentes líq

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Bär, Jaciara. "Absorção de SO2 por líquidos iônicos: efeito do ânion." Universidade de São Paulo, 2016. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-18082016-085659/.

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O dióxido de enxofre (SO2) é um dos principais poluentes atmosféricos e a busca por sistemas capazes de absorver, detectar e/ou quantificar este gás tem sido de grande interesse. Neste contexto, os líquidos iônicos (LI) têm demonstrado potencial aplicação em metodologias de captura e armazenamento de gases. Neste estudo, nosso maior interesse consiste em entender os principais fatores que governam as interações entre o SO2 e diferentes íons formadores de líquidos iônicos. Em particular, foi explorada a interação específica de transferência de carga entre ânions (base de Lewis) e o SO2 (ácido d

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Cheng, Shijing. "Synthesis and Characterization of Cation-Containing and Hydrogen Bonding Supramolecular Polymers." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/77185.

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Non-covalent interactions including nucleobase hydrogen bonding and phosphonium/ammonium ionic aggregation were studied in block and random polymers synthesized using controlled radical polymerization techniques such as nitroxide mediated polymerization (NMP) and reversible addition-fragmentation chain transfer polymerization (RAFT). Non-covalent interactions were expected to increase the effective molecular weight of the polymeric precursors through intermolecular associations and to induce microphase separation. The influence of non-covalent association on the structure/property relationship

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Fernandes, Mendonça Ana Catarina. "Simulations moléculaires d'une nouvelle classe de liquides ioniques basés sur la fonction ammonium pour l'utilisation potentielle en tant qu'huiles lubrifiantes respectueuses de l'environnement." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2013. http://tel.archives-ouvertes.fr/tel-00857336.

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L'objectif de ce travail est de comprendre la structure et les interactions des liquides ioniques au contact de surfaces métalliques à l'échelle moléculaire en ayant recours aux méthodes de dynamique moléculaire. Il s'agit également d'étudier l'impact de ces caractéristiques microscopiques sur les propriétés tribologiques du système. Les liquides ioniques choisis en tant qu'huiles lubrifiantes potentielles présentent des propriétés biodégradables et des caractéristiques tribologiques appropriées. Ils reposent sur des cations alkylammonium combinés avec des anions alkylsulfonate et bistriflamid

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Creazzo, Fabrizio. "Oxygen evolution reaction at cobalt oxides/water interfaces : heterogeneous electrocatalysis by DFT-MD simulations & metadynamics Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts Ionic Diffusion and Proton Transfer in Aqueous Solutions under an Electric Field: State-of-The-Art Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Ions tune interfacial water structure and modulate hydrophobic interactions at silica surfaces." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASE012.

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Dans cette thèse, des simulations DFT-MD couplées à des techniques inno-vantes de métadynamique, sont appliquées pour acquérir une compréhensionglobale des interfaces aqueuses d'oxyde de cobalt Co3O4 et CoO(OH) dansla catalyse de la réaction d'évolution de l'oxygène (OER), et ainsi éventuellement aider à la conception de nouveaux catalyseurs basés sur des matériaux non précieux, un domaine clé de la recherche scientifique et technologique, particulièrement important pour l'économie de l'hydrogène, pour les technologies vertes dans une période de temps avec une demande toujours plus croissantee

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Hennemann, Bruno Luís. "Energia de interação cátion-ânion de líquidos iônicos dicatiônicos em fase gasosa." Universidade Federal de Santa Maria, 2016. http://repositorio.ufsm.br/handle/1/11976.

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Electrospray ionization mass spectrometry (ESI-MS) with induced collision energy was used to carry out a comprehensive study on the interaction energies between cations and anions of dicationic ionic liquids. The influence of the anion ([Br]-, [NO3]-, [BF4]-, [SCN]- and [Cl]-) and the size of alkyl chain (n = 4,6,8 and 10) in the interaction energy of ionic liquids derived from the 1, n-bis (3-methylimidazolyl-1-yl) alkane with n = 4,6,8 and 10, in the gas phase was investigated. Three experiments were carried out to determine the cation-anion interaction energy: (i) ESI-MS of binary (1:1) mix

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Lungwitz, Ralf. "Ionische Flüssigkeiten – Polarität und Wechselwirkungen mit silikatischen Oberflächen." Doctoral thesis, Universitätsbibliothek Chemnitz, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-68621.

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Gegenstand der vorliegenden Arbeit ist die UV/Vis-spektroskopische Bestimmung der Kamlet-Taft-Polaritätsparameter von strukturell unterschiedlichen Ionischen Flüssigkeiten (ILs), mit Hilfe von spezifischen solvatochromen Sondenmolekülen. Dabei wurden der Einfluss des Anions und Kations auf die Polarität, sowie die Stärke der Wechselwirkung zwischen beiden Ionen untersucht. Es konnte für Ionischen Flüssigkeiten mit dem 1-Butyl-3-methylimidazoliumkation eine 1H-NMR-spektroskopische Methode zur Ermittlung der Polaritätsparameter entwickelt werden. Diese bietet den Vorteil, dass sie auch bei farbi

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Harner, John M. "Interaction of ionic liquid-dissolved polymers." 2010. https://scholarworks.umass.edu/dissertations/AAI3409586.

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Ionic liquids (ILs), neoteric salts with Tm < 100°C, have garnered vast interest due to a number of unique properties including vanishingly low volatility, non-toxicity and property tunability. Many polymers were found to dissolve in ILs, and polymer solution properties were measured using the room temperature IL 1-ethyl-3-methylimidiazolium ethylsulfate, [EMIM][EtSO 4], as a model IL. Polyethylene glycol (PEG) dissolves in [EMIM][EtSO 4] above ∼60°C, the neat polymer's melting temperature, and if concentration and molecular weight are high enough, the solution transforms into a semi-transpare

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Swain, Litun. "Interaction between ionic liquid and lysozyme: a conformational and stability aspect." Thesis, 2014. http://ethesis.nitrkl.ac.in/6411/1/E-91.pdf.

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Fourier Transform InfraRed (FTIR) spectroscopy is introduced to analyze the secondary structures of Lysozyme. Here, we studied the conformational changes in lysozyme protein in the presence of different concentrations of various ionic liquids, like 1-ethyl-3-methylimidazolium chloride (EMImCl), 1-butyl-3-methylimidazolium chloride (BMImCl) and 1-hexyl-3-methylimidazolium chloride (HMImCl), as well as in varying the alkyl chain lengths attached to the cationic moiety, and also, the thermal stability of lysozyme at different concentrations of BMImCl are investigated by temperature-dependant abso

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Liu, Ting-Wei, and 劉挺緯. "Studies of the interaction between ionic liquid and solvents by Natural Bond Orbital method." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/69866971398746268306.

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碩士<br>國立成功大學<br>化學系碩博士班<br>94<br>Bond orbital analysis performed on EMI+ and various Lewis bases reveals that the Weinhold’s “counterbalance effects of rehybridization and hyperconjugation” are valid for the most polar C-H (EMI+) bonding orbitals and are not suitable for the lone-pair bonding orbital of the bases. Only when alkyl C-H BOs are involved in hyperconjugative interactions with the base, chloride or bromide anions under this research, the hyperconjugation effect prevails over rehybridization effect and H-bonding results in a strengthened C(3)-H bond. The self-diffusing BMI-PF6 in n

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Chen, Mei-Hung, and 陳美宏. "Studies of the interaction between ionic liquid and solvents by Natural Bond Orbital method (II)." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/92028099328769138657.

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碩士<br>國立成功大學<br>化學系專班<br>95<br>Under the neat ionic liquid condition, it is observed that the cation and anion diffused respectively. In recently, there were also papers about cation’s 1H and 19F NMR spectrum pointed out that the HAP (hyper anion preference) is more than the HCP (hyper cation preference) under the different temperature and the different organic solvent ratio. Which reason actually affects the intermolecular relative function in the ionic liquid and the solvent? And which reaslly affects the hyper anion preference, is the major research motive of this paper. We use the B3LYP

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Liao, Wei-Chen, and 廖維宸. "Application of High Pressure Technique and Infrared Spectroscopy to Study the Interaction of Ionic Liquid and Lignin." Thesis, 2017. http://ndltd.ncl.edu.tw/handle/f8b8a6.

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LEONG, YUN-YI, and 梁婉怡. "Study of Crown Ether Based Polymer for the Application of Enantioselective Sensors and Interaction with Ionic-liquid." Thesis, 2017. http://ndltd.ncl.edu.tw/handle/53711782223986957507.

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