{"id":20602,"date":"2018-03-09T09:10:00","date_gmt":"2018-03-09T09:10:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-teorico-experimental-de-la-solvatacion-de-iones-monoatomicos-en-disolucion\/"},"modified":"2018-03-09T09:10:00","modified_gmt":"2018-03-09T09:10:00","slug":"estudio-teorico-experimental-de-la-solvatacion-de-iones-monoatomicos-en-disolucion","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sevilla\/estudio-teorico-experimental-de-la-solvatacion-de-iones-monoatomicos-en-disolucion\/","title":{"rendered":"Estudio te\u00f3rico-experimental de la solvataci\u00f3n de iones monoat\u00f3micos en disoluci\u00f3n"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Regla Ayala Espinar <\/strong><\/h2>\n<p>La presente tesis, se enmarca dentro del estudio de las propiedades fisicoqu\u00edmicas de las disoluciones i\u00f3nicas, concretamente en la solvataci\u00f3n de iones monoat\u00f3micos. el trabajo que en ellas se presenta queda dividido en cuatro bloques que son:  1,- estudio mecano-cu\u00e1ntico de la microsalvataci\u00f3n del ion bromuro en agua metanol y acetonitrilo.  2,- desarrollo de potenciales de interacci\u00f3n ab initio ion bromuro-agua basados en el modelo mcdho.  3,- extensi\u00f3n de la metodolog\u00eda mcdho al estudio de la hidrataci\u00f3n de los iones fluoruro y yoduro.  4,- estudio combinado te\u00f3rico-experimental de la estructura de hidrataci\u00f3n de los iones pt2+ y br- en disoluci\u00f3n acuosa.  en el primer bloque se realiza un estudio cu\u00e1ntico de la microsolvataci\u00f3n de ion bromuro, poni\u00e9ndose de manifiesto la importancia de las interacciones disolvente-disolvente y de la topolog\u00eda de las mol\u00e9culas de disolvente en las estructuras de los distintos solvatos.  en el segundo y tercer bloques se ha llevado ha cabo un an\u00e1lisis detallado de cu\u00e1les son los ingredientes necesarios para abordar el desarrollo de potenciales de interacci\u00f3n ion-disolvente basados en primeros principios, enlos que no se ha incluido ning\u00fan apriorismo emp\u00edrico. Los resultados de este estudio nos han permitido concluir que un potencial que incluye el car\u00e1cter no aditivo de las interacciones, al igual que la polarizabilidad instant\u00e1nea y anisotr\u00f3pica de las especies interaccionantes es capaz de reproducirde manera adecauda tanto la solvataci\u00f3n de iones en disoluci\u00f3n como las propiedades de clusters de \u00e9stos.  por \u00faltimo, en el cuarto bloque se ha abordado un planteamiento te\u00f3rico-experimental para obtener la elucidaci\u00f3n estructural de iones en disoluci\u00f3n, mediante la combinaci\u00f3n de la informaci\u00f3n te\u00f3rica proveniente dela qu\u00edmica computacional con la informaci\u00f3n experimental derivada dela espectroscopia de absorci\u00f3n de rayos-x (xas). Los sistemas de trabajo ele<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio te\u00f3rico-experimental de la solvataci\u00f3n de iones monoat\u00f3micos en disoluci\u00f3n<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio te\u00f3rico-experimental de la solvataci\u00f3n de iones monoat\u00f3micos en disoluci\u00f3n <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Regla Ayala Espinar <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Sevilla<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 13\/12\/2002<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Enrique S\u00e1nchez Marcos<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Francisco S\u00e1nchez burgos <\/li>\n<li>Manuel angel Aguilar espinosa (vocal)<\/li>\n<li>Santiago Lago aranda (vocal)<\/li>\n<li>Jes\u00fas Chaboy nalda (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Regla Ayala Espinar La presente tesis, se enmarca dentro del estudio de las propiedades fisicoqu\u00edmicas de las [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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