{"id":78466,"date":"2018-03-09T23:24:06","date_gmt":"2018-03-09T23:24:06","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/equilibrio-termodinamico-de-solidos-mediante-simulacion-molecular\/"},"modified":"2018-03-09T23:24:06","modified_gmt":"2018-03-09T23:24:06","slug":"equilibrio-termodinamico-de-solidos-mediante-simulacion-molecular","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/mecanica-estadistica\/equilibrio-termodinamico-de-solidos-mediante-simulacion-molecular\/","title":{"rendered":"Equilibrio termodin\u00e1mico de s\u00f3lidos mediante simulaci\u00f3n molecular"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Eduardo Santiago Sanz Garc\u00eda <\/strong><\/h2>\n<p>En esta tesis se ha estudiado el equilibrio de fases de algunos modelos de potencial realistas. Uno de los objetivos cuando se afronta el estudio del equilibrio de fases mediante simulaci\u00f3n es comprobar la validez de los modelos de potencial. Adem\u00e1s, el diagrama de fases de un modelo es la base de otros estudios que requieren el conocimiento del mismo &#8211; por ejemplo, estudios sobre nucleaci\u00f3n o cristalizaci\u00f3n -. Un paso posterior al c\u00e1lculo del diagrama de fases es el an\u00e1lisis de la modificaci\u00f3n de \u00e9ste con las caracter\u00edsticas del modelo de potencial. Esto permite extraer conclusiones de inter\u00e9s f\u00edsico acerca de las caracter\u00edsticas de los modelos, as\u00ed como la mejora de los mismos.     en la tesis, como su t\u00edtulo indica, hemos trabajado con el equilibrio termodin\u00e1mico de s\u00f3lidos; en las coexistencias calculadas siempre, ha estado presente una fase s\u00f3lida. La otra ha podido ser bien otro s\u00f3lido, bien un l\u00edquido o bien una disoluci\u00f3n. Por tanto, gran parte del trabajo desarrollado ha estado dedicado al c\u00e1lculo del potencial qu\u00edmico de los tres tipos de fases mencionados:     * el equilibrio s\u00f3lido-s\u00f3lido ha aparecido en muchas ocasiones en la tesis. En el cap\u00edtulo \u00abel diagrama de fases del agua\u00bb, el m\u00e1s extenso y exhaustivo, hemos calculado el diagrama de fases de dos modelos de agua muy utilizados en la comunidad simuladora: el spc\/e (simple point charge\/extended) y el tip4p (transferable intermolecular potential 4 points). Creemos que esta ha sido la contribuci\u00f3n de mayor relevancia cient\u00edfica de la tesis. en el diagrama de fases de estos modelos, que presentan una rica variedad de estructuras de hielo, el equilibrio s\u00f3lido-s\u00f3lido ha jugado un papel fundamental.     * en el mismo cap\u00edtulo se ha tratado el equilibrio s\u00f3lido-l\u00edquido. En el diagrama de fases del tip4p. Por ejemplo, son seis fases distintas de hielo las que coexisten con el agua l\u00edquida. En el cap\u00edtulo \u00abhaluros alcalinos tipo nacl\u00bb tambi\u00e9n hemos estudiado el equi<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Equilibrio termodin\u00e1mico de s\u00f3lidos mediante simulaci\u00f3n molecular<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Equilibrio termodin\u00e1mico de s\u00f3lidos mediante simulaci\u00f3n molecular <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Eduardo Santiago Sanz Garc\u00eda <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Complutense de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 30\/01\/2006<\/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>Carlos Vega De Las Heras<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: ramon Gonzalez  rubio <\/li>\n<li> Miguel agustino enrirque de (vocal)<\/li>\n<li>daan Frenkel (vocal)<\/li>\n<li>elvira Guardia manuel (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Eduardo Santiago Sanz Garc\u00eda En esta tesis se ha estudiado el equilibrio de fases de algunos modelos [&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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