{"id":60775,"date":"2007-05-10T00:00:00","date_gmt":"2007-05-10T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/improvement-of-monte-carlo-algorithms-and-intermolecular-potentials-for-the-modelling-of-alkanols-ethers-thiophenes-and-aromatics\/"},"modified":"2007-05-10T00:00:00","modified_gmt":"2007-05-10T00:00:00","slug":"improvement-of-monte-carlo-algorithms-and-intermolecular-potentials-for-the-modelling-of-alkanols-ethers-thiophenes-and-aromatics","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/ingenieria-y-tecnologia-quimicas\/improvement-of-monte-carlo-algorithms-and-intermolecular-potentials-for-the-modelling-of-alkanols-ethers-thiophenes-and-aromatics\/","title":{"rendered":"Improvement of monte carlo algorithms and intermolecular potentials for the modelling of alkanols, ethers, thiophenes and aromatics"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Javier P\u00e9rez Pellitero <\/strong><\/h2>\n<p>Durante la \u00faltima d\u00e9cada y paralelamente al incremento de la velocidad de computaci\u00f3n, las t\u00e9cnicas de simulaci\u00f3n molecular se han erigido como una importante herramienta para la predicci\u00f3n de propiedades f\u00edsicas de sistemas de inter\u00e9s industrial. Estas propiedades resultan esenciales en las industrias qu\u00edmica y petroqu\u00edmica a la hora de dise\u00f1ar, optimizar, simular o controlar procesos. El actual coste moderado de computadoras potentes hace que la simulaci\u00f3n molecular se convierta en una excelente opci\u00f3n para proporcionar predicciones de dichas propiedades. En particular, la capacidad predictiva de estas t\u00e9cnicas resulta muy importante cuando en los sistemas de inter\u00e9s toman parte compuestos t\u00f3xicos o condiciones extremas de temperatura o presi\u00f3n debido a la dificultad que entra\u00f1a la experimentaci\u00f3n a dichas condiciones. la simulaci\u00f3n molecular proporciona una alternativa a los modelos termof\u00edsicos utilizados habitualmente en la industria como es el caso de las ecuaciones de estado, modelos de coeficientes de actividad o teor\u00edas de estados correspondientes, que resultan inadecuados al intentar reproducir propiedades complejas de fluidos como es el caso de las de fluidos que presentan enlaces de hidr\u00f3geno, pol\u00edmeros, etc. En particular, los m\u00e9todos de monte carlo (mc) constituyen, junto a la din\u00e1mica molecular, una de las t\u00e9cnicas de simulaci\u00f3n molecular m\u00e1s adecuadas para el c\u00e1lculo de propiedades termof\u00edsicas. Aunque, por contra del caso de la din\u00e1mica molecular, los m\u00e9todos de monte carlo no proporcionan informaci\u00f3n acerca del proceso molecular o las trayectorias moleculares, \u00e9stos se centran en el estudio de propiedades de equilibrio y constituyen una herramienta, en general, m\u00e1s eficiente para el c\u00e1lculo del equilibrio de fases o la consideraci\u00f3n de sistemas que presenten  elevados tiempos de relajaci\u00f3n debido a su bajos coeficientes de difusi\u00f3n y altas viscosidades. los objetivos de esta tesis se centran en el desarroll<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Improvement of monte carlo algorithms and intermolecular potentials for the modelling of alkanols, ethers, thiophenes and aromatics<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Improvement of monte carlo algorithms and intermolecular potentials for the modelling of alkanols, ethers, thiophenes and aromatics <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Javier P\u00e9rez Pellitero <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Rovira i virgili<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 05\/10\/2007<\/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>Allan Mackie<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: ilja Siepmann j. <\/li>\n<li>Santiago Lago aranda (vocal)<\/li>\n<li>a. M\u00ed\u00bcller erich (vocal)<\/li>\n<li> Mart\u00ed i rabassa   jordi (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Javier P\u00e9rez Pellitero Durante la \u00faltima d\u00e9cada y paralelamente al incremento de la velocidad de computaci\u00f3n, las [&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":[5474,21525,305,18759],"tags":[134245,62706,134244,134243,134246,23394],"class_list":["post-60775","post","type-post","status-publish","format-standard","hentry","category-equilibrios-termodinamicos","category-hidrocarburos-aromaticos","category-ingenieria-y-tecnologia-quimicas","category-rovira-i-virgili","tag-a-miller-erich","tag-allan-mackie","tag-ilja-siepmann-j","tag-javier-perez-pellitero","tag-marti-i-rabassa-jordi","tag-santiago-lago-aranda"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/60775","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=60775"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/60775\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=60775"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=60775"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=60775"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}