{"id":77907,"date":"2018-03-09T23:23:29","date_gmt":"2018-03-09T23:23:29","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/solvation-dynamics-and-ion-transport-in-conventional-solvents-and-plasticizers\/"},"modified":"2018-03-09T23:23:29","modified_gmt":"2018-03-09T23:23:29","slug":"solvation-dynamics-and-ion-transport-in-conventional-solvents-and-plasticizers","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/solvation-dynamics-and-ion-transport-in-conventional-solvents-and-plasticizers\/","title":{"rendered":"Solvation dynamics and ion transport in  conventional solvents and plasticizers"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Marco Masia <\/strong><\/h2>\n<p>El argumento fundamental de esta tesis es el estudio de la solvataci\u00f3n i\u00f3nica por medio de c\u00e1lculos con ordenador. Tres lineas de investigaci\u00f3n han sido seguidas:  (i) solvataci\u00f3n y mobilidad ionica. Las caracter\u00edsticas principales del processo de intercambio entre la primera y la segunda capa de hidrataci\u00f3n i\u00f3nica para li+ en agua se ha encontrado ser independiente del estado termodinamico en gran medida. Ha sido demostrado que el desplazamiento cuadr\u00e1tico medio de mol\u00e9culas pertenecientes a complejos inertes est\u00e1 caracterizado por un largo transitorio debido a la lenta relajaci\u00f3n rotacional del complejo. el incremento del coeficiente de difusi\u00f3n i\u00f3nico debido a los intecambios en la capa de solvataci\u00f3n ha sido calculado por primera vez en el caso de li+ y na+. Finalmente, se han derivado leyes de probabilidad que ponen en relaci\u00f3n la estereoqu\u00edmica y la velocidad i\u00f3nica 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 inter\u00e9s en las batterias a iones de litio: carbonato de etileno y g-butirolactona. Respecto a la solvataci\u00f3n de li+ en los dos solventes, el i\u00f3n est\u00e1 coordenado por 4 moleculas a trav\u00e9s del oxigeno del carbonilo con peque\u00f1as distorsiones de la geometr\u00eda molecular. la nueva asignaci\u00f3n de los modos vibracionales hecha para las dos mol\u00e9culas ha permitido calcular los cambios inducidos por el i\u00f3n litio, explicando varias caracteristicas de los espectros esperimentales.  (iii) polarizaci\u00f3n. Se ha estudiado la eficacia de los metodos de polarizaci\u00f3n m\u00e1s comunes para simulaciones de din\u00e1mica molecular en d\u00edmeros i\u00f3n-mol\u00e9cula, usando calculos ab initio como referencia. En lugar de centrarnos en la superficie de energ\u00eda potencial completa (procedimiento t\u00edpico), se ha considerado solo la parte electrost\u00e1tica. Se han desarrollado nuevos modelos polarizabl<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Solvation dynamics and ion transport in  conventional solvents and plasticizers<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Solvation dynamics and ion transport in  conventional solvents and plasticizers <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Marco Masia <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Polit\u00e9cnica de catalunya<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 16\/12\/2005<\/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>Rosendo Rey Oriol<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal:  Padro cardenas Juan  angel <\/li>\n<li>klaus Moller (vocal)<\/li>\n<li>kersti Hermansson (vocal)<\/li>\n<li>koji Ando (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Marco Masia El argumento fundamental de esta tesis es el estudio de la solvataci\u00f3n i\u00f3nica por medio [&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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