{"id":72353,"date":"2018-03-09T23:17:06","date_gmt":"2018-03-09T23:17:06","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/simulacion-por-dinamica-molecular-de-iones-poliatomicos-en-disolucion\/"},"modified":"2018-03-09T23:17:06","modified_gmt":"2018-03-09T23:17:06","slug":"simulacion-por-dinamica-molecular-de-iones-poliatomicos-en-disolucion","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/simulacion-por-dinamica-molecular-de-iones-poliatomicos-en-disolucion\/","title":{"rendered":"Simulacion por dinamica molecular de iones poliatomicos en disolucion"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Lino Garcia Tarres <\/strong><\/h2>\n<p>La hidrataci\u00f3n de solutos con superficies apolares en soluci\u00f3n acuosa es un problema de gran inter\u00e9s en sistemas biol\u00f3gicos al intervenir en fen\u00f3menos tales como el ensamblado de miscelas y membranas y el plegado de las prote\u00ednas. la simulaci\u00f3n por ordenador de \u00e9stos sistemas permite obtener informaci\u00f3n directa a nivel at\u00f3mico que es dif\u00edcil de obtener por medios experimentales.  con objeto de reducir los tiempos de c\u00f3mputo de las simulaciones, se ha llevado a cabo la paralelizaci\u00f3n del algoritmo que implementa la simulaci\u00f3n por din\u00e1mica molecular empleando dos metodolog\u00edas. La primera, est\u00e1 basada en el paradigma de \u00abpaso de mensajes\u00bb y la segunda en el uso de memoria compartida. El segundo m\u00e9todo ofrece superiores prestaciones.  se ha llevado a cabo la simulaci\u00f3n por din\u00e1mica molecular de los iones tetrametilamonio (tma) y tetraetilamonio (tea) en agua. El an\u00e1lisis estructural revela la existencia de capas de hidrataci\u00f3n bien formadas, de las cuales se ha estudiado la orientaci\u00f3n y din\u00e1mica de las mol\u00e9culas que la forman as\u00ed como sus tiempos de residencia y n\u00fameros de hidrataci\u00f3n. Las mol\u00e9culas se orientan con el momento dipolar pr\u00e1cticamente tangencial al i\u00f3n. As\u00ed mismo, presentan un menor coeficiente de autodifusi\u00f3n y mayores tiempos de reorientaci\u00f3n que el agua pura; tal influencia es isotr\u00f3pica. La capa de hidrataci\u00f3n formada alrededor del i\u00f3n tetraetilamonio presenta una subestructura en la que las mol\u00e9culas de agua se situan en posiciones preferenciales m\u00e1s cercanas al \u00e1tomo de nitr\u00f3geno del i\u00f3n. La capa de hidrataci\u00f3n del i\u00f3n tea es m\u00e1s amplia, est\u00e1 m\u00e1s alejada del i\u00f3n y tiene mayores tiempos de residencia que la del i\u00f3n tma.  se ha propuesto una generalizaci\u00f3n de la din\u00e1mica molecular restringida para obtener el potencial de fuerza media de iones poliat\u00f3micos, habi\u00e9ndose aplicado al caso particular de las parejas de iones tma-cl y tmatma.  para la pareja de iones tma-cl, se<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Simulacion por dinamica molecular de iones poliatomicos en disolucion<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Simulacion por dinamica molecular de iones poliatomicos en disolucion <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Lino Garcia Tarres <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Polit\u00e9cnica de catalunya<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 19\/01\/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>Elvira Guardia Manuel<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: antoni Gir\u00f3 roca <\/li>\n<li> Gomez estevez Juan  Luis (vocal)<\/li>\n<li>Francisco Javier Luque garriga (vocal)<\/li>\n<li>lourdes Vega fern\u00e1ndez (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Lino Garcia Tarres La hidrataci\u00f3n de solutos con superficies apolares en soluci\u00f3n acuosa es un problema 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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