{"id":93992,"date":"2018-03-11T10:13:33","date_gmt":"2018-03-11T10:13:33","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/espectroscopa%c2%adas-elnes-y-dafs-y-modelizacion-molecular-en-sistemas-covalentes\/"},"modified":"2018-03-11T10:13:33","modified_gmt":"2018-03-11T10:13:33","slug":"espectroscopa%c2%adas-elnes-y-dafs-y-modelizacion-molecular-en-sistemas-covalentes","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/espectroscopa%c2%adas-elnes-y-dafs-y-modelizacion-molecular-en-sistemas-covalentes\/","title":{"rendered":"Espectroscop\u00edas elnes y dafs y modelizaci\u00f3n molecular en sistemas covalentes"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Nebil Ayape Katcho <\/strong><\/h2>\n<p>Null el objetivo fundamental de esta tesis ha sido elucidar diversos aspectos estructurales de varios sistemas covalentes mediante la interpretaci\u00f3n de medidas difractom\u00e9tricas y espectrosc\u00f3picas a partir de modelos estructurales generados mediante el emp leo intensivo del c\u00e1lculo computacional. En todos los casos se ha seguido una misma metodolog\u00eda, a saber: realizaci\u00f3n de experimentos, generaci\u00f3n de modelos estructurales mediante el empleo de las t\u00e9cnicas de simulaci\u00f3n de din\u00e1mica molecular y monte carlo, c\u00e1lculo, a partir de los modelos, de las magnitudes medidas experimentalmente y confrontaci\u00f3n entre las magnitudes medidas y calculadas con el fin de establecer la bondad del modelo.   en concreto se han estudiado tres sistemas: la aleaci\u00f3n se te, el carbono nanoestructurado derivado de metalocenos e islas de ge crecidas sobre sustratos de si.  en el caso de la aleaci\u00f3n sete se ha analizado s\u00ed existe orden composicional a lo largo de las cadenas, para lo que se han realizado experimentos d e espectroscop\u00eda elnes. Los modelos estructurales generados constan de unos cien \u00e1tomos, y en su construcci\u00f3n se emple\u00f3 la din\u00e1mica molecular ab initio.  en el caso de los carbonos nanoestructurados, el objetivo ha sido generar un modelo estructural consistente con datos de difracci\u00f3n de neutrones. Para ello se ha combinado la din\u00e1mica molecular cl\u00e1sica con un m\u00e9todo de modelado inverso, conocido como reverese monte carlo. Los modelos constan de unos diez mil \u00e1tomos.  finalmente, en el caso de l as islas de ge\/si se han construido, mediante una din\u00e1mica molecular cl\u00e1sica paralelizada, modelos estructurales para el sistema isla sustrato formados por diez millones de \u00e1tomos, que han permitido evaluar la capacidad de la difracci\u00f3n an\u00f3mala de lo ngitud de onda m\u00faltiple junto con la espectroscop\u00eda dafs para determinar el perfil de composici\u00f3n en el interior de las islas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Espectroscop\u00edas elnes y dafs y modelizaci\u00f3n molecular en sistemas covalentes<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Espectroscop\u00edas elnes y dafs y modelizaci\u00f3n molecular en sistemas covalentes <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Nebil Ayape Katcho <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Complutense de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/06\/2009<\/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>Luis Carlos Otero D\u00edaz<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Mar\u00eda  grazia Proietti cecconi <\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Nebil Ayape Katcho Null el objetivo fundamental de esta tesis ha sido elucidar diversos aspectos estructurales de [&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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