{"id":101650,"date":"2018-03-11T10:23:33","date_gmt":"2018-03-11T10:23:33","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-de-la-relajacion-vibracional-de-n-metilacetamida-en-disolucion-acuosa\/"},"modified":"2018-03-11T10:23:33","modified_gmt":"2018-03-11T10:23:33","slug":"estudio-de-la-relajacion-vibracional-de-n-metilacetamida-en-disolucion-acuosa","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica-fisica\/estudio-de-la-relajacion-vibracional-de-n-metilacetamida-en-disolucion-acuosa\/","title":{"rendered":"Estudio de la relajaci\u00f3n vibracional de n-metilacetamida en disoluci\u00f3n acuosa"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Miguel Angel Soler Bastida <\/strong><\/h2>\n<p>El objetivo de la presente tesis doctoral es llevar a cabo simulaciones de la relajaci\u00f3n vibracional y la redistribuci\u00f3n intramolecular de la n-metilacetamida deuterada (nmad) en soluci\u00f3n acuosa (d2o), utilizando din\u00e1mica molecular cl\u00e1sica de no equilibrio y simulaciones h\u00edbridas cl\u00e1sico-cu\u00e1nticas. Para este fin, utilizamos los modos normales de equilibrio (enm) de la nmad como coordenadas a propagar, mientras que analizamos los resultados utilizando los modos normales instant\u00e1neos (inm). De este modo podemos realizar simulaciones en las que uno o m\u00e1s enm permanecen congelados, lo que facilita el an\u00e1lisis de los flujos de energ\u00eda vibracional. En el caso de las simulaciones h\u00edbridas cl\u00e1sico-cu\u00e1nticas, este esquema resulta id\u00f3neo para considerar uno o varios enm como cu\u00e1nticos, mientras que el resto de grados de libertad se tratan desde un punto de vista cl\u00e1sico.  a partir de estas consideraciones hemos estructurado la presente tesis como sigue. En los cap\u00edtulos 2 y 3 detallamos las t\u00e9cnicas de din\u00e1mica molecular cl\u00e1sica y los tratamientos h\u00edbridos cl\u00e1sico-cu\u00e1nticos. En el cap\u00edtulo 4 aplicamos estas metodolog\u00edas a la descripci\u00f3n de la relajaci\u00f3n vibracional del sistema nmad\/d2o, considerando la excitaci\u00f3n de los modos amida i y de las tensiones sim\u00e9tricas de los grupos metilo. Concluimos con el cap\u00edtulo 5 donde resumimos las principales conclusiones de la tesis y a\u00f1adimos la relaci\u00f3n de las citas bibliogr\u00e1ficas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio de la relajaci\u00f3n vibracional de n-metilacetamida en disoluci\u00f3n acuosa<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio de la relajaci\u00f3n vibracional de n-metilacetamida en disoluci\u00f3n acuosa <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Miguel Angel Soler Bastida <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Murcia<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/06\/2010<\/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>Alberto Requena Rodriguez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: manuel Hern\u00e1ndez c\u00f3rdoba <\/li>\n<li>sebasti\u00e1n Fern\u00e1ndez alberti (vocal)<\/li>\n<li>otilia Mo romero (vocal)<\/li>\n<li>beatriz Miguel hernandez (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Miguel Angel Soler Bastida El objetivo de la presente tesis doctoral es llevar a cabo simulaciones 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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