{"id":42721,"date":"2018-03-09T09:44:43","date_gmt":"2018-03-09T09:44:43","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/modelos-teoricos-para-el-estudio-de-procesos-qua%c2%admicos-en-solucion\/"},"modified":"2018-03-09T09:44:43","modified_gmt":"2018-03-09T09:44:43","slug":"modelos-teoricos-para-el-estudio-de-procesos-qua%c2%admicos-en-solucion","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/matematicas\/modelos-teoricos-para-el-estudio-de-procesos-qua%c2%admicos-en-solucion\/","title":{"rendered":"Modelos te\u00f3ricos para el estudio de procesos qu\u00edmicos en soluci\u00f3n"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Carles Colominas Gu\u00c1\u00a0rdia <\/strong><\/h2>\n<p>La solvataci\u00f3n afecta a los solutos y a su comportamiento qu\u00edmico. Hasta principios de los a\u00f1os 80 no se sol\u00eda considerar el efecto del solvente en los estudios te\u00f3ricos, tanto por falta de buenos modelos, como por el coste computacional que supon\u00eda.  este trabajo recoge los modelos te\u00f3ricos actuales para el tratamiento del solvente, as\u00ed como los problemas asociados. En concreto se profundiza en el estudio de diversos modelos de solvataci\u00f3n, dando especial \u00e9nfasis a los modelos continuos.  se desarrolla el programa mc-mst para el estudio configuracional de sistemas en soluci\u00f3n. Este programa lleva a cabo simulaciones de monte carlo teniendo en cuenta el solvente mediante el modelo continuo de solvataci\u00f3n mst.  se aplican con \u00e9xito distintos modelos de solvataci\u00f3n al estudio de sistemas de inter\u00e9s en qu\u00edmica org\u00e1nica y en bioqu\u00edmica, para obtener una mayor comprensi\u00f3n de las propiedades y procesos donde el solvente juega un papel relevante, como el coeficiente de reparto entre fases (agua\/cloroformo), la tautomer\u00eda prototr\u00f3pica (en nitrilos y en las bases del adn), la basicidad (en nitrilos y en las bases del adn) y las interacciones intermoleculares (puentes de hidr\u00f3genos y otras). Se encuentra que el estudio de cada problema requiere escoger el modelo adecuado para tratar el solvente.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Modelos te\u00f3ricos para el estudio de procesos qu\u00edmicos en soluci\u00f3n<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Modelos te\u00f3ricos para el estudio de procesos qu\u00edmicos en soluci\u00f3n <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Carles Colominas Gu\u00c1\u00a0rdia <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Ram\u00f3n llull<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 18\/02\/1999<\/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>Jordi Teixid\u00f3<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan Bertr\u00e1n <\/li>\n<li>Rafael Franco (vocal)<\/li>\n<li>antoni Planas (vocal)<\/li>\n<li>Santiago Olivella nello (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Carles Colominas Gu\u00c1\u00a0rdia La solvataci\u00f3n afecta a los solutos y a su comportamiento qu\u00edmico. Hasta principios 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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[1890,199,126,560,32959,13227,11599],"tags":[32972,107149,47847,79173,54106,37184],"class_list":["post-42721","post","type-post","status-publish","format-standard","hentry","category-ciencia-de-los-ordenadores","category-fisica","category-matematicas","category-quimica-fisica","category-ramon-llull","category-simulacion","category-teoria-cuantica","tag-antoni-planas","tag-carles-colominas-gua-rdia","tag-jordi-teixido","tag-juan-bertran","tag-rafael-franco","tag-santiago-olivella-nello"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/42721","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=42721"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/42721\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=42721"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=42721"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=42721"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}