Thèses sur le sujet « Solvations »
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Adamovic, Ivana. « Solvation ! » Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2004. http://www.osti.gov/servlets/purl/835373-NLtQXD/webviewable/.
Texte intégralPublished through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2009" Ivana Adamovic. 12/19/2004. Report is also available in paper and microfiche from NTIS.
Yokogawa, Daisuke. « Development of solvation theories focused on solvation structure and electronic structure ». 京都大学 (Kyoto University), 2008. http://hdl.handle.net/2433/66209.
Texte intégralAmman, Nahom. « The Solvation Chemistry of Polyoxometalates ». Thesis, Umeå universitet, Kemiska institutionen, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-173088.
Texte intégralDoyle, Carrie C. « Interfacial Potentials in Ion Solvation ». University of Cincinnati / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1595499330707637.
Texte intégralCarlotto, Silvia. « Modeling of dynamic solvation effects ». Doctoral thesis, Università degli studi di Padova, 2008. http://hdl.handle.net/11577/3426266.
Texte intégralArcher, Geoffrey Philip. « Spectroscopic studies of solvation : Part 1, Solvation of thiols ; Part 2, Hydration of deoxyribonucleic acid ». Thesis, University of Leicester, 1989. http://hdl.handle.net/2381/35412.
Texte intégralPatel, Kirankumar B. « Studies of solvation by spectroscopic methods ». Thesis, University of Leicester, 1985. http://hdl.handle.net/2381/33846.
Texte intégralDay, Tyler James Frederick. « Ion solvation dynamics in binary solvents ». Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0021/NQ46338.pdf.
Texte intégralJohansson, Anna CV. « Solvation properties of proteins in membranes ». Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27437.
Texte intégralGosal, Nrinder Singh. « Solvation and reactivity of inorganic complexes ». Thesis, University of Leicester, 1985. http://hdl.handle.net/2381/33692.
Texte intégralKile, Jennifer Lynn. « Solvation Energy Calculations of Homologous Trimethylammoniocarboxylates ». Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/10127.
Texte intégralMaster of Science
Álvarez, García Daniel. « Protein solvation preferences : applications to drug discovery ». Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/285451.
Texte intégralEl diseño de fármacos asistido por ordenador es actualmente un actor fundamental en el proceso de descubrimiento de nuevos fármacos. Las aproximaciones basadas en estructura usan la información estructural de la Diana terapéutica para proponer moléculas activas y seguras. Sin embargo, el proceso dista de ser sencillo y nuevas metodologías están continuamente siendo investigadas para solventar las limitaciones actuales, siendo la flexibilidad de la diana y el tratamiento y la estructura del agua en la cavidad, dos factores usualmente obviados o simplificados. Como ha sido demostrado por varios experimentos de NMR y cristalografía, moléculas pequeñas de solventes orgánicos (p.e. etanol, acetamida o acetonitrilo), son capaces de identificar sitios de unión y proporcionan pistas para el diseño racional de nuevas moléculas bioactivas. MDmix es un método basado en simulación molecular que explota dicho fenómeno in silico. Usando mezclas de moléculas orgánicas pequeñas y agua, cada una con propiedades químicas diferentes, se identifican mapas energéticos de interacción sobre la superficie de la diana. Esta información nos permite identificar sitios de unión para ligandos y caracterizar dicha interacción para guiar el proceso de identificación de hits y la optimización de cabezas de serie. El trabajo presentado en esta tesis se puede dividir en dos publicaciones principales: En la primera, el efecto de la flexibilidad de la diana es estudiado para establecer unas guías de actuación a la hora de simular el sistema. Encontramos que la flexibilidad es fundamental a la hora de identificar cavidades inducidas o con alto grado de flexibilidad pero, a la vez, la interpretación de los resultados es mucho más compleja cuando hay cambios conformacionales. Por otra banda, aplicando restricciones suaves a la movilidad de los átomos, se gana reproducibilidad en los resultados y los errores en la estimación energética son mínimos. En la segunda publicación, se estudió el uso de diferentes mezclas de solventes para la identificación de farmacóforos experimentales en dos sistemas test (heat shock protein 90 y HIV proteasa 1). El tratamiento explícito del agua proporciona mapas energéticos capaces de identificar correctamente los puntos de interacción más favorables con una precisión sin precedentes cuando se compara con otros métodos. Además, demostramos como los mapas energéticos obtenidos para las moléculas de agua son capaces de discernir entre aguas desplazables y no desplazables por un potencial ligando. La información extraída de dichos mapas puede ser de alta utilidad para guiar la identificación de nuevas moléculas activas y para la optimización de la potencia de ligandos ya identificados. Finalmente, se presenta un programa de código abierto escrito en python cuyo objetivo es facilitar el uso de la metodología así como su adopción en cualquier proyecto de diseño de fármacos. En el capítulo final se discuten posibles mejoras y aplicaciones prácticas del método en proyectos actualmente en investigación y direcciones futuras a seguir. MDmix, siendo un método basado en simulación molecular, permite incorporar la flexibilidad de la diana y tratar explícitamente el efecto del solvente. Por ello, ofrece ventajas significativas sobre aproximaciones tradicionales en la identificación de sitios de unión y su caracterización. Siendo aplicable sobre cualquier diana, aún sin conocimiento previo, ofrece una nueva alternativa en el siempre desafiante proceso del diseño de fármacos.
Murdock, Stuart Erwin. « Atomistic simulation of solvation thermodynamics and structure ». Thesis, Queen's University Belfast, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368478.
Texte intégralChacko, Blesson. « Hydrophobicity, solvation and structure formation in liquids ». Thesis, Loughborough University, 2017. https://dspace.lboro.ac.uk/2134/27536.
Texte intégralBasa, Ma Leah Terencia Navarro. « Ionic Liquids : Solvation Characteristics and Cellulose Dissolution ». University of Toledo / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1273730112.
Texte intégralPang, Teck Siong. « Thermodynamics of ion-solvation in nonaqueous solutions ». Thesis, Pang, Teck Siong (1995) Thermodynamics of ion-solvation in nonaqueous solutions. PhD thesis, Murdoch University, 1995. https://researchrepository.murdoch.edu.au/id/eprint/51562/.
Texte intégralSpadina, Mario. « Solvation and Ion Specificity in Complex Media ». Thesis, Montpellier, 2019. http://www.theses.fr/2019MONTS020/document.
Texte intégralThe object of this thesis was to create models for two applications which readily appear in separation chemistry, namely the solid-liquid and the liquid-liquid extractions. The benefit of modelling in both cases is twofold. Studying the fundamental properties of ions and their solvation properties in the complex media, and simplifying the expression for important effects, enables us to construct the framework which can be used by both chemists in the laboratory, as well as the chemical engineers in the process design. For two applications we adapted two different systems, both of which can be considered as complex. The model system to study the solid-liquid separation were TiO$_{mathrm{2}}$ nanotubes dispersed in the aqueous solution. This system was studied by the means of Classical Density Functional Theory coupled with the charge regulation method, within the Grand-canonical ensemble. Indeed, the method proved to be successful in establishing the full description of the charge properties of TiO$_{mathrm{2}}$ nanotubes. In this case, we were interested in obtaining the description of ion inside the charged nanotubes under influence by the electric field (exhibited by nanotubes). Calculations predicted effects such as the difference in surface charge between the outer and the inner surface, or the violation of electroneutrality inside the nanotubes. It was demonstrated that the model was in the agreement with the experimental data. Moreover, the method can be directly used to predict titration for various techniques. A simple generalization of the proposed approach can be used to study the actual adsorption efficiency of the solid-liquid separation process. The model system to study the liquid-liquid extraction process included three distinct parts. The three parts were devoted to the cases on non-ionic, acidic ion exchangers, and finally the synergistic mixtures of extractants. Simple bulk statistical thermodynamics model, in which we incorporated some of the well-established concepts in colloidal chemistry provided a soft-matter approach for the calculation of actual engineering-scale processes. Were have expanded a classical simple equilibria approach to broader, more intuitive polydisperse aggregates formation that underlines the liquid-liquid extraction. The key finding can be presented as a current opinion or newly-proposed paradigm: at equilibrium, many aggregates completely different in composition but similar in free energy coexist. With obtained polydispersity, we were equipped with a tool to study a more 'global' behavior of liquid-liquid extraction. This urged us to pass our considerations of historical extraction isotherms to extraction 'maps'. Great care was devoted to the study of synergy since it is a 60-year old ongoing question in the separation industrial and science community. To our best knowledge, the first quantitative rationalization total synergistic extraction was proposed within this thesis. Underlying effects of enthalpy and entropy control on the organic phase structuring were decoupled and studied in detail. Hopefully, this thesis demonstrated the importance of mesoscopic modelling to assist both chemists and chemical engineers in practical examples
Hart, Erin F. « Using the Abraham Solvation Parameter Model to Predict Solute Transfer into Various Mono- and Multi-Functional Organic Solvents ». Thesis, University of North Texas, 2018. https://digital.library.unt.edu/ark:/67531/metadc1157615/.
Texte intégralMintz, Christina. « Predicting Chemical and Biochemical Properties Using the Abraham General Solvation Model ». Thesis, University of North Texas, 2009. https://digital.library.unt.edu/ark:/67531/metadc28373/.
Texte intégralWang, Shu. « Thermodynamic properties predictions using the COSMO-SAC solvation method ». Access to citation, abstract and download form provided by ProQuest Information and Learning Company ; downloadable PDF file, 366 p, 2007. http://proquest.umi.com/pqdweb?did=1362532041&sid=24&Fmt=2&clientId=8331&RQT=309&VName=PQD.
Texte intégralCarlsson, Jens. « Challenges in Computational Biochemistry : Solvation and Ligand Binding ». Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738.
Texte intégralAccurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding.
The thermodynamic integration technique is used to calculate pKa values for three aspartic acid residues in two different proteins. MD simulations are carried out in explicit and Generalized-Born continuum solvent. The calculated pKa values are in qualitative agreement with experiment in both cases. A combination of MD simulations and a continuum electrostatics method is applied to examine pKa shifts in wild-type and mutant epoxide hydrolase. The calculated pKa values support a model that can explain some of the pH dependent properties of this enzyme.
Development of the linear interaction energy (LIE) method for calculating solvation and binding free energies is presented. A new model for estimating the electrostatic term in the LIE method is derived and is shown to reproduce experimental free energies of hydration. An LIE method based on a continuum solvent representation is also developed and it is shown to reproduce binding free energies for inhibitors of a malaria enzyme. The possibility of using a combination of docking, MD and the LIE method to predict binding affinities for large datasets of ligands is also investigated. Good agreement with experiment is found for a set of non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Approaches for decomposing solvation and binding free energies into enthalpic and entropic components are also examined. Methods for calculating the translational and rotational binding entropies for a ligand are presented. The possibility to calculate ion hydration free energies and entropies for alkali metal ions by using rigorous free energy techniques is also investigated and the results agree well with experimental data.
Arslanargin, Ayse. « Ion solvation in aqueous and non-aqueous solvents ». University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1439281594.
Texte intégralPollard, Travis P. « Local Structure and Interfacial Potentials in Ion Solvation ». University of Cincinnati / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1491562324303743.
Texte intégralLui, Matthew Yuk Yu. « Special solvation behaviour of salts in ionic liquid ». Thesis, Imperial College London, 2012. http://hdl.handle.net/10044/1/9250.
Texte intégralShah, Prateek Pinakin. « Thermodynamics of apolar solvation in mixed aqueous solvents ». Access to citation, abstract and download form provided by ProQuest Information and Learning Company ; downloadable PDF file, 227 p, 2008. http://proquest.umi.com/pqdweb?did=1601517501&sid=3&Fmt=2&clientId=8331&RQT=309&VName=PQD.
Texte intégralJones, Justin A. « Aqueous Solvation Method for Recombinant Spider Silk Proteins ». DigitalCommons@USU, 2015. https://digitalcommons.usu.edu/etd/4267.
Texte intégralSpångberg, Daniel. « Cation Solvation in Water and Acetonitrile from Theoretical Calculations ». Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3598.
Texte intégralMetal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. In many of these cases, understanding the selective solvation and the dynamics of the ions is essential for the understanding of the processes involved.
Computer simulation provides a molecular level of detail of the solvation process usually not available from experiments. The quality of the interaction models employed in the theoretical description is of particular importance, since even rather small changes in the interaction can lead to substantial and qualitative differences.
This thesis describes the development of a sequence of increasingly refined analytical ion-solvent potentials from ab initio calculations for the systems Li+(aq), Na+(aq), Mg2+(aq), Al3+(aq), Li+(MeCN), Na+(MeCN), Li+(aq, MeCN), and Na+(aq, MeCN). Molecular dynamics simulations using these potentials were subsequently performed, and some key-properties computed. The reliability of the computed thermodynamical, structural and dynamical properties was scrutinized.
Moakes, Greg. « Study of Lithium Solvation Environments in Water-saturated Nitrobenzene ». Diss., Georgia Institute of Technology, 2006. http://hdl.handle.net/1853/14105.
Texte intégralBizjak, Tanja. « Ultrafast photoinduced intra- und intermolecular charge transfer and solvation ». Diss., lmu, 2004. http://nbn-resolving.de/urn:nbn:de:bvb:19-29695.
Texte intégralMitsui, Masaaki. « Solvation structure and nonradiative dynamics of hydrated aromatic clusters ». 京都大学 (Kyoto University), 2000. http://hdl.handle.net/2433/151657.
Texte intégralSpångberg, Daniel. « Cation solvation in water and acetonitrile from theoretical calculations / ». Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3598.
Texte intégralAlexandersson, Kristján Friðrik. « The hydrated torsions method : incremental solvation of amino acids ». Thesis, University of Oxford, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.639817.
Texte intégralHanf, Karl J. M. (Karl John Mortley) 1969. « Protein design with hierarchical treatment of solvation and electrostatics ». Thesis, Massachusetts Institute of Technology, 2002. http://hdl.handle.net/1721.1/29223.
Texte intégralThis electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Includes bibliographical references (p. 249-258).
A detailed treatment of the electrostatic energy of biomolecules in solution is used for two applications that require consideration of large numbers of states: multiple-site titration and protein design. The continuum electrostatic model is combined with covalent, van der Waals, and non-polar energy terms, and the statistical mechanical basis for this model is reviewed. Multiple-site titration is modeled with four titratable residues of the protein barstar. A full enumeration of the titration states is used to predict pH-dependent properties of the system, and the effects of several simplifying assumptions are evaluated. The analytical continuum electrostatics (ACE) method, a computationally inexpensive approximation of the electrostatic free energy, is evaluated in the context of predicting group terms of the binding free energy. A primary source of error in the ACE prediction of atomic solvation energies is identified and ameliorated. A procedure is developed which optimizes the parameters of the ACE method in order to minimize its errors as compared to finite-difference solution of the linearized Poisson-Boltzmann equation. Parameter sets optimized on a "testing" biomolecular binding system yield reduced average errors for related biomolecular systems. Finally, a protein design method is developed which uses the dead-end elimination and A* discrete search algorithms to systematically search large numbers (10²⁴) of structures, varying the proteinsequence and the side chain conformation at all selected residues.
(cont.) The method is novel in its co-optimization of binding and folding free energies, its use of three levels of increasingly detailed discrete search (sequence, fleximers, and rotamers), and its use of three hierarchical energy functions to successively screen candidate structures identified by the discrete search. Redesigning sets of three and seven residues of the protein barstar, the wild-type sequence, which is experimentally known to bind very tightly to barnase, is ranked very highly by this method (#5 out of 8000, or #89 out of 1.3 x 10⁹), unlike that of previous protein design studies. The present method chooses a structure for the wild-type sequence that is very similar to the crystal structure. Several novel sequences predicted to bind more tightly than wild-type barstar are promising candidates for synthesis.
by Karl J.M. Hanf.
Ph.D.
Liu, Mimi. « Single-Ion Solvation in Water and in Molten Salts ». University of Cincinnati / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1627664846799413.
Texte intégralMisin, Maksim. « Can approximate integral equation theories accurately predict solvation thermodynamics ». Thesis, University of Strathclyde, 2016. http://digitool.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=27856.
Texte intégralIshida, Tateki. « Electronic Structure and Statistical Mechanical Approach to Solvation Processes ». 京都大学 (Kyoto University), 1999. http://hdl.handle.net/2433/157185.
Texte intégralKyoto University (京都大学)
0048
新制・課程博士
博士(理学)
甲第7938号
理博第2104号
新制||理||1122(附属図書館)
UT51-99-M243
京都大学大学院理学研究科化学専攻
(主査)教授 加藤 重樹, 教授 廣田 襄, 教授 木寺 詔紀
学位規則第4条第1項該当
Konda, Sai Sriharsha Manoj. « Computational Investigation of Spin Traps Using Hybrid Solvation Models ». Digital Commons @ East Tennessee State University, 2009. https://dc.etsu.edu/etd/1801.
Texte intégralQuan, Chaoyu. « Mathematical methods for implicit solvation models in quantum chemistry ». Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066587/document.
Texte intégralThis thesis is devoted to study and improve the mathematical models and methods used in implicit solvation models in quantum chemistry. The manuscript is composed of two parts. In the first part where we analyze the solute-solvent interface, we give, for the first time, a complete characterization of the so-called “smooth” molecular surface, i.e., the solvent excluded surface (SES). Based on this characterization, we develop a piecewise meshing algorithm for different molecular surfaces, especially the SES, using the advancing-front triangulation. Further, it has been pointed out in the literature that the SES-cavity (the region enclosed by the SES) is a more accurate description of the solute cavity. In the second part, we therefore construct an SES-based polarizable continuum model (PCM), in which the dielectric permittivity parameter is continuous. The electrostatic problem of this model involves solving a Poisson equation defined in R3. We then develop a particular Schwarz domain decomposition method where only local equations restricted to balls need to be solved. Finally, the Poisson-Boltzmann solvation model, another implicit solvation model, is also investigated, which takes into account both the dielectric permittivity and the ionic strength of the solvent. A similar Schwarz domain decomposition method is proposed to solve the associated Poisson-Boltzmann equation by solving local equations restricted to balls as it is for the SES-based PCM
BOTTARI, CETTINA. « Solvation effects of ionic liquid/water mixtures on biomolecules ». Doctoral thesis, Università degli Studi di Trieste, 2020. http://hdl.handle.net/11368/2960827.
Texte intégralIonic liquids (ILs) belong to a broad class of ionic compounds that, differently from conventional salts, are usually liquid at T < 100°C. They are characterized by vanishing vapour pressure, good thermal stability, high ion density and ionic conductivity. Thanks to the large variety of available ions, the physico-chemical properties of ILs can be modulated by careful selection of both cation and anion with specic characteristics for tailored applications. A more convenient strategy for an ecient tuning of the performances of ILs consists in mixing ILs with other ionic or molecular liquids, such as e.g. water. It is observed that addition of water to ILs allows to improve some of their properties and performances, especially for applications in biological eld. For instance, recent studies reported on the capability of IL/water solutions to enhance the structural stability of proteins, enzymes and deoxyribonucleic acid (DNA) also at high temperatures. This PhD thesis aims to show the usefulness of synchrotron-based UV Resonance Raman (SR-UVRR) spectroscopy for investigating i) the structural dynamics of IL/water solutions and ii) the solvation efects of these IL-based solvents on bio-molecules, such as peptides and DNA. UVRR exhibits several advantages with respect to conventional spontaneous Raman spectroscopy, as the signicant increment of the detection limit that allows to study the samples in very high diluted conditions and the selective enhancement of the Raman cross section of vibrations associated to specic molecular groups of the same system. Thanks to the unique tunability of the synchrotron emission, the UVRR spectra of aqueous solutions of imidazolium-based ILs have been excited at diferent wavelengths nely matching with the resonance transitions occurring in the system. These spectra showed to have good sensitivity to the modications induced on the local structure of solutions of ILs by i) the change of the anion and ii) the substitution on the imidazolium ring of progressively longer alkyl-chains. Additionally, some UVRR signals are specically informative on the effect induced by addition of water on the strength of hydrogen bonds (H-bonds) in IL-water solutions. The molecular view provided by SR-UVRR experiments has been further complemented by the structural parameters extracted by Small Angle Neutron Scattering (SANS) measurements performed on the same IL/water mixtures. The investigation of the structure-dynamic relationship in IL/water solutions is the preliminary step for the deep comprehension of the effects of these mixtures on the solvation dynamics of molecules of biological interest, such as peptides and DNA. This is an issue of special interest by considering that the solute-solvent interactions are strongly related to the biological activity of bio-macromolecules. Some results will be presented in this thesis, concerning the case of two different type of bio-systems: i) small peptides dissolved in IL/water solutions: the UVRR spectra of peptides contain several spectroscopic markers of the structural rearrangement induced by the hydration shell on peptides, such as the Amide bands that are usually not well detectable in spontaneous Raman spectra. The analysis of these spectral features can provide insights on the peculiar effect induced on the hydration dynamics of peptides by different ILs; ii) DNA dissolved in IL/water solutions: a suitable choice of the exciting radiation allows to collect UVRR spectra of DNA where the vibrational signals associated to the different nitrogenous bases are selectively enhanced. This gives the unique opportunity to disentangle specic bands in the Raman spectra of DNA that appear usually very complex. Such approach can be conveniently used to obtain insights on the molecular mechanism responsible of the different thermal stability exhibited by DNA structure in the presence of different IL/water solutions.
Caricato, Marco. « Theoretical Models to describe Time-Dependent and Nonequilibrium Solvation ». Doctoral thesis, Scuola Normale Superiore, 2005. http://hdl.handle.net/11384/85801.
Texte intégralMukhopadhyay, Abhishek. « Investigating the effect of charge hydration asymmetry and incorporating it in continuum solvation framework ». Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/72901.
Texte intégralPh. D.
Masia, Marco. « Solvation dynamics and ion transport in conventional solvents and plasticizers ». Doctoral thesis, Universitat Politècnica de Catalunya, 2005. http://hdl.handle.net/10803/6607.
Texte intégral(i) Solvatación y mobilidad ionica. Las características principales del processo de intercambio entre la primera y la segunda capa de hidratación iónica para Li+ en agua se ha encontrado ser independiente del estado termodinamico en gran medida. Ha sido demostrado que el desplazamiento cuadrático medio de moléculas pertenecientes a complejos inertes está caracterizado por un largo transitorio debido a la lenta relajación rotacional del complejo. El incremento del coeficiente de difusión iónico debido a los intecambios en la capa de solvatación ha sido calculado por primera vez en el caso de Li+ y Na+. Finalmente, se han derivado leyes de probabilidad que ponen en relación la estereoquímica y la velocidad iónica instantanea.
(ii) Plastificantes. Se propone un nuevo procedimiento para el desarrollo de campos de fuerza intramoleculares, que funciona satisfactoriamente en el caso de dos moleculas de interés en las Batterias a Iones de Litio: carbonato de etileno y -butirolactona. Respecto a la solvatación de Li+ en los dos solventes, el ión está coordenado por 4 moleculas a través del oxigeno del carbonilo con pequeñas distorsiones de la geometría molecular. La nueva asignación de los modos vibracionales hecha para las dos moléculas ha permitido calcular los cambios inducidos por el ión litio, explicando varias caracteristicas de los espectros esperimentales.
(iii) Polarización. Se ha estudiado la eficacia de los metodos de polarización más comunes para simulaciones de Dinámica Molecular en dímeros ión-molécula, usando calculos ab initio como referencia. En lugar de centrarnos en la superficie de energía potencial completa (procedimiento típico), se ha considerado solo la parte electrostática. Se han desarrollado nuevos modelos polarizables para agua y tetracloruro de carbono, que reproducen el comportamiento de sistemas carga-molécula. Ha sido encontrado que, en el caso de dímeros ión-molécula, se requiere una corrección de amortiguamento de la polarización a cortas distancias. El método de los dipolos puntuales junto al método de amortiguamento de Thole reproduce satisfactoriamente las características principales para cationes y aniones atómicos.
The underlying topic of this thesis is the study of ion solvation by means of computer calculations. Three lines of investigation have been followed:
(i) Solvation and Ionic Mobility. The main features of the exchange process between first and second ionic hydration shells for Li+ in water have been found to be largely independent of the thermodynamic state. It has been shown that the mean square displacement of molecules belonging to inert complexes is characterized by a long transient due to the slow rotational relaxation of the complex. The increase of the ionic diffusion coefficient due to solvation shell exchanges has been computed for the first time in the case of Li+ and Na+. Finally, probability laws have been derived which relate the stereochemistry and the instantaneous ionic velocity.
(ii) Plasticizers. A new approach for the development of intramolecular force fields is proposed, which performs satisfactorily in the case of two molecules of interest for Lithium Ion Batteries: ethylene carbonate and -butyrolactone. Concerning the solvation of Li+ in both solvents, it is coordinated by 4 molecules through the carbonyl oxygen with slight distorsions of the molecular geometry. The new vibrational mode assignment performed for both molecules has allowed to compute the vibrational shifts induced by the lithium ion, explaining a number of features present in the experimental spectra.
(iii) Polarization. The performance of the most commonly used polarization methods for Molecular Dynamics simulation is studied for ion-molecule dimers, using ab initio calculations as benchmark. Instead of focusing on the full potential energy surface (the standard approach), only the electrostatic part is considered. New polarizable models have been developed for water and carbon tetrachloride, which reproduce the behaviour of charge-molecule systems. In the case of ion-molecule dimers it has been found that a polarization damping correction is required at short distances. The point dipole method in conjunction with the Thole damping scheme reproduces rather satisfactorily the main features both for atomic cations and anions.
Huffman, Carmen Louise. « The role of charge in solvation at liquid/liquid interfaces ». College Park, Md. : University of Maryland, 2005. http://hdl.handle.net/1903/2663.
Texte intégralThesis research directed by: Chemistry. Title from t.p. of PDF. Includes bibliographical references. Published by UMI Dissertation Services, Ann Arbor, Mich. Also available in paper.
Costa, Paolo [Verfasser], Wolfram [Gutachter] Sander et Patrick [Gutachter] Nürnberger. « Solvation of arylcarbenes / Paolo Costa. Gutachter : Wolfram Sander ; Patrick Nürnberger ». Bochum : Ruhr-Universität Bochum, 2016. http://d-nb.info/1102525030/34.
Texte intégralKropman, Michel François. « Ion solvation in water femtosecond spectroscopy of hydrogen-bond dynamics / ». [S.l. : Amsterdam : s.n.] ; Universiteit van Amsterdam [Host], 2004. http://dare.uva.nl/document/74586.
Texte intégralHubel, Hannes. « Solvation effects in real and simulated liquids and biological systems ». Thesis, Queen Mary, University of London, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.408849.
Texte intégralSkerratt, R. G. « Solvation and hydrolysis studies of phosphonium salts and their ylides ». Thesis, Staffordshire University, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.380994.
Texte intégralRoberts, K. « Further studies toward the development of an empirical solvation model ». Thesis, Swansea University, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.638680.
Texte intégralGrahn, Hans. « Paramagnetic relaxation reagents : nuclear magnetic resonance studies of preferential solvation ». Doctoral thesis, Umeå universitet, Kemiska institutionen, 1986. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-100714.
Texte intégralDiss. (sammanfattning) Umeå : Umeå universitet, 1986, härtill 5 uppsatser
digitalisering@umu
Banham, S. F. « Ionisation and solvation as key processes in heterogeneous stratospheric chemistry ». Thesis, University of East Anglia, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296344.
Texte intégral