{"id":20648,"date":"2018-03-09T09:10:04","date_gmt":"2018-03-09T09:10:04","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/development-and-application-of-molecular-modeling-techniques-for-the-characterization-of-porous-materials\/"},"modified":"2018-03-09T09:10:04","modified_gmt":"2018-03-09T09:10:04","slug":"development-and-application-of-molecular-modeling-techniques-for-the-characterization-of-porous-materials","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/rovira-i-virgili\/development-and-application-of-molecular-modeling-techniques-for-the-characterization-of-porous-materials\/","title":{"rendered":"Development and application of molecular modeling techniques for the characterization of porous materials"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Susana Figueroa Gerstenmaier <\/strong><\/h2>\n<p>Los materiales porosos se utilizan en muchas ramas de la ciencia y la tecnolog\u00eda, por ejemplo, se usan como catalizadores, en la separaci\u00f3n de mezclas, en la purificaci\u00f3n de fluidos, y en la fabricaci\u00f3n de membranas. Su aplicaci\u00f3n adecuada requiere de la caracterizaci\u00f3n precisa de sus propiedades superficiales y estructurales, adem\u00e1s del conocimiento del comportamiento fisicoqu\u00edmicos de los fluidos cuando se encuentran dentro de los poroso. Algunos materiales, como las zeolitas, tienen estructuras porosas bien definidas, pero otros en cambio (\u00f3xidos porosos, carbones, vidrios porosos con tama\u00f1o controlado) son bastante amorfos. Por lo tanto, una caracterizaci\u00f3n correcta de los materiales porosos es un \u00e1rea de estudio muy importante, la cual algunos casos es una tarea sencilla pero en la mayor\u00eda no.  durante muchos a\u00f1os la adsorci\u00f3n de gases ha sido empleada para estudiar las propiedades de s\u00f3lidos porosos, dado que es bastante f\u00e1cil, simple y se puede obtener mucha informaci\u00f3n. Se han desarrollado muchos m\u00e9todos para interpretar los datos experimentales y determinar la porosidad, las propiedades superficiales y la distribuci\u00f3n de los tama\u00f1os de los poros de los materiales a partir de las isotermas de adsorci\u00f3n. En las dos \u00faltimas d\u00e9cadas, con la ayuda de las computadoras cada vez m\u00e1s r\u00e1pidas, se ha extendido mucho el uso las t\u00e9cnicas de la mec\u00e1nicas estad\u00edsticas para realizar esta tarea. En este contexto, el objetivo general de esta tesis consiste en desarrollar herramientas a escala molecular utilizando la mec\u00e1nica estad\u00edstica para la caracterizaci\u00f3n de materiales adsorbentes.  despu\u00e9s de una breve introducci\u00f3n en el tema (cap\u00edtulo 1), el cap\u00edtulo 2 est\u00e1 dedicado a hacer una revisi\u00f3n de la metodolog\u00eda b\u00e1sica empleada en este trabajo. En el cap\u00edtulo 3 hemos implementado la teor\u00eda funcional de la densidad de medidas fundamentales (fmt, del ingl\u00e9s fundamental-measure density funcitonal theory) de k<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Development and application of molecular modeling techniques for the characterization of porous materials<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Development and application of molecular modeling techniques for the characterization of porous materials <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Susana Figueroa Gerstenmaier <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Rovira i virgili<\/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>Lourdes Vega Fern\u00e1ndez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: pedro Tarazona lafarga <\/li>\n<li>perla Balbuena (vocal)<\/li>\n<li> Rull fern\u00e1ndez Luis felipe (vocal)<\/li>\n<li>allan Mackie (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Susana Figueroa Gerstenmaier Los materiales porosos se utilizan en muchas ramas de la ciencia y la tecnolog\u00eda, [&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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