{"id":2157,"date":"2024-04-10T13:17:49","date_gmt":"2024-04-10T11:17:49","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2157"},"modified":"2025-08-29T11:54:38","modified_gmt":"2025-08-29T09:54:38","slug":"proyecto-ab-initio-molecular-dynamics-study-of-bimolecular-processes-in-acid-zeolites","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyectos\/proyecto-ab-initio-molecular-dynamics-study-of-bimolecular-processes-in-acid-zeolites\/","title":{"rendered":"Ab initio molecular dynamics study of bimolecular processes in acid zeolites"},"content":{"rendered":"<div class=\"field field-name-field-proy-investigadores field-type-text-long field-label-above\">\n<div class=\"field-label\" style=\"text-align: justify;\"><strong>Researchers:<\/strong><\/div>\n<div class=\"field-items\" style=\"text-align: justify;\">\n<div class=\"field-item even\">\n<ul>\n<li>Mercedes Boronat.\u00a0<a href=\"https:\/\/\/en\/itq.upv-csic.es\/\">Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Valencia &#8211; CSIC.<\/a><\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-descripcion field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Description:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<p>Proyecto asignado a trav\u00e9s de la Red Espa\u00f1ola de Supercomputaci\u00f3n (<a href=\"https:\/\/www.res.es\/\" target=\"_blank\" rel=\"noopener\">RES<\/a>).<\/p>\n<p>Many industrially relevant hydrocarbon reactions catalyzed by acid zeolites include in their mechanism bimolecular steps, in which new C-C bonds form by reaction of cationic intermediates with neutral molecules. To design highly specific catalysts able to favor one particular process among some competitive ones, it is necessary to go beyond the static description provided by standard DFT calculations and take into account the mobility of the reactants within the zeolite channels. In this project we intend to investigate, using ab initio molecular dynamics (AIMD) metadynamics simulations, the formation of key dimeric intermediates involved in the diethylbenzene-benzene transalkylation and butene skeletal isomerization reactions, in order to find the zeolite microporous structures able to enhance the rate of such bimolecular steps.<\/p>\n<\/div>\n<\/div>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>Investigadores: Mercedes Boronat.\u00a0Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Valencia &#8211; CSIC. Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la Red Espa\u00f1ola de Supercomputaci\u00f3n (RES). Many industrially relevant hydrocarbon reactions catalyzed &#8230;<\/p>","protected":false},"author":1,"featured_media":0,"parent":9950,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[102,103,81],"tags":[],"class_list":["post-2157","page","type-page","status-publish","hentry","category-ciencias-de-la-tierra","category-ciencias-de-la-vida","category-proyectos"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Ab initio molecular dynamics study of bimolecular processes in acid zeolites - Fundaci\u00f3n COMPUTAEX<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/computaex.es\/en\/proyectos\/proyecto-ab-initio-molecular-dynamics-study-of-bimolecular-processes-in-acid-zeolites\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Ab initio molecular dynamics study of bimolecular processes in acid zeolites - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores: Mercedes Boronat.\u00a0Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Valencia &#8211; CSIC. 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