{"id":64472,"date":"2018-03-09T22:52:31","date_gmt":"2018-03-09T22:52:31","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/molecular-simulations-of-sulfur-hexafluoride\/"},"modified":"2018-03-09T22:52:31","modified_gmt":"2018-03-09T22:52:31","slug":"molecular-simulations-of-sulfur-hexafluoride","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/molecular-simulations-of-sulfur-hexafluoride\/","title":{"rendered":"Molecular simulations of sulfur hexafluoride"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Aurelio Olivet Sopilka <\/strong><\/h2>\n<p>El hexafluoruro de azufre (sf6) es un gas artificial cuya principal aplicaci\u00f3n se encuentra en la industria el\u00e9ctrica como gas aislante en dispositivos electromec\u00e1nicos y l\u00edneas de transmisi\u00f3n.  En este trabajo se emplean diversas t\u00e9cnicas de simulaci\u00f3n molecular para estimar sus propiedades termodin\u00e1micas y de transporte.  Un problema com\u00fan en estas t\u00e9cnicas consiste en la falta de transferibilidad de los campos de fuerza moleculares cuando los mismos son aplicados para estimar propiedades diferentes a las que se utilizaron al optimizar sus par\u00e1metros.  Con el fin de superar esta limitaci\u00f3n, este trabajo tiene como objetivo central desarrollar un campo de fuerzas para el sf6 que pueda ser empleado, con el mismo grado de exactitud, en el c\u00e1lculo de propiedades de equilibrio y de transporte. el campo de fuerzas que se propone contiene dos t\u00e9rminos que representan, respectivamente, las interacciones intermoleculares e intramoleculares presentes en el sf6.  Siguiendo el enfoque propuesto por g. S. Pawley en un modelo simple de mol\u00e9cula r\u00edgida [molecular physics 43, 1321 (1981)], las interacciones intermoleculares se modelan con un potencial efectivo tipo lennard-jones para los \u00e1tomos de fl\u00faor.  En el caso de las interacciones intramoleculares, se incluyen seis t\u00e9rminos harm\u00f3nicos para modelar los enlaces qu\u00edmicos s-f y doce t\u00e9rminos harm\u00f3nicos de flexi\u00f3n para modelar las deformaciones angulares f-s-f.  Los par\u00e1metros del campo de fuerzas se ajustan mediante un procedimiento de optimizaci\u00f3n multivariable, como el propuesto por ungerer y colaboradores [journal of chemical physics 112, 5499 (2000)].  Una contribuci\u00f3n importante de este trabajo es que propone ajustar simult\u00e1neamente todos los par\u00e1metros del campo de fuerzas, utilizando como datos de referencia propiedades de transporte (viscosidad) y propiedades del equilibrio l\u00edquido-vapor (presi\u00f3n de vapor, densidad de l\u00edquido saturado y tensi\u00f3n superficial). mediante simulaciones de di<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Molecular simulations of sulfur hexafluoride<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Molecular simulations of sulfur hexafluoride <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Aurelio Olivet Sopilka <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 13\/05\/2008<\/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: philippe Ungerer <\/li>\n<li>enrique De Miguel (vocal)<\/li>\n<li>elvira Gu?rdia (vocal)<\/li>\n<li>brian Peterson (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Aurelio Olivet Sopilka El hexafluoruro de azufre (sf6) es un gas artificial cuya principal aplicaci\u00f3n se encuentra [&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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