{"id":2269,"date":"2024-04-10T13:42:51","date_gmt":"2024-04-10T11:42:51","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2269"},"modified":"2025-08-29T11:57:05","modified_gmt":"2025-08-29T09:57:05","slug":"proyecto-estudios-teoricos-cineticos-y-dinamicos-usando-superficies-de-energia-potencial-en-sistemas-poliatomicos","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyectos\/proyecto-estudios-teoricos-cineticos-y-dinamicos-usando-superficies-de-energia-potencial-en-sistemas-poliatomicos\/","title":{"rendered":"Estudios te\u00f3ricos cin\u00e9ticos y din\u00e1micos usando superficies de energ\u00eda potencial en sistemas poliat\u00f3micos"},"content":{"rendered":"
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Researchers:\u00a0<\/strong><\/div>\n
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Joaqu\u00edn Espinosa Garc\u00eda, Jos\u00e9 C. Corchado Mart\u00edn-Romo, Cipriano Rangel Delgado, Manuel Monge Palacios, Juan de la C. Garc\u00eda Bern\u00e1ldez, Alberto Cabello S\u00e1nchez y Jos\u00e9 L. Bravo Trinidad. Grupo de investigaci\u00f3n GCYDEX, Universidad de Extremadura (UEX<\/a>).<\/p>\n<\/div>\n<\/div>\n<\/div>\n

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Description:\u00a0<\/strong><\/div>\n
\n
\n

El campo de investigaci\u00f3n se centra en el estudio cin\u00e9tico y din\u00e1mico te\u00f3rico de sistemas poliat\u00f3micos en fase gaseosa, basado en el conocimiento de las superficies de energ\u00eda potencial (SEP). Un reto importante en esta investigaci\u00f3n es la evoluci\u00f3n desde los bien estudiados sistemas \u00e1tomo+di\u00e1tomo a los sistemas poliat\u00f3micos. Las superficies de energ\u00eda potencial desempe\u00f1an un papel central en la completa descripci\u00f3n de un sistema reactivo.<\/p>\n

Las SEP se construyen como formas funcionales describiendo los modos de tensi\u00f3n, flexi\u00f3n y torsi\u00f3n, y se ajustan a c\u00e1lculos ab initio de estructura electr\u00f3nica de alto nivel. Basados sobre estas SEP, la informaci\u00f3n cin\u00e9tica se obtiene usando la Teor\u00eda Variacional del Estado de Transici\u00f3n (VTST) con inclusi\u00f3n del efecto t\u00fanel mecanocu\u00e1ntico; mientras que la informaci\u00f3n din\u00e1mica se obtiene usando c\u00e1lculos de trayectorias cuasi-cl\u00e1sicas (QCT). Las \u00e1reas de aplicaci\u00f3n incluyen qu\u00edmica de combusti\u00f3n y atmosf\u00e9rica, cat\u00e1lisis y bioqu\u00edmica.<\/p>\n<\/div>\n<\/div>\n<\/div>\n

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Objectives:\u00a0<\/strong><\/div>\n
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    \n
  • Construir superficies de energ\u00eda potencial anal\u00edticas en sistemas poliat\u00f3micos basados en c\u00e1lculos ab initio de alto nivel.<\/li>\n
  • Realizar estudios cin\u00e9ticos y din\u00e1micos de las reacciones en fase gaseosa.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n
    \n
    Metodolog\u00eda:\u00a0<\/strong><\/div>\n
    \n
    \n
      \n
    • Construcci\u00f3n de la superficie mediante programas escritos por el grupo en Fortran.<\/li>\n
    • La calibraci\u00f3n de estas superficies se basa en c\u00e1lculos de estructura electr\u00f3nica de alto nivel.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n
      \n
      Objetivos alcanzados:\u00a0<\/strong><\/div>\n
      \n
      \n
        \n
      • C\u00e1lculos mecanocu\u00e1nticos de sistemas poliat\u00f3micos para el desarrollo de una Tesis Doctoral.<\/li>\n
      • Investigaciones sobre el sistema Cl+NH3, con una complicada topologia en la superficie de energia potencial.<\/li>\n
      • Comienzo de la construcci\u00f3n de la superficie de potencial para el sistema OH+NH3, el cual presenta valles en el camino de reacci\u00f3n, que complica sobremanera la construcci\u00f3n de la superficie.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>","protected":false},"excerpt":{"rendered":"

        Investigadores:\u00a0 Joaqu\u00edn Espinosa Garc\u00eda, Jos\u00e9 C. Corchado Mart\u00edn-Romo, Cipriano Rangel Delgado, Manuel Monge Palacios, Juan de la C. Garc\u00eda Bern\u00e1ldez, Alberto Cabello S\u00e1nchez y Jos\u00e9 L. Bravo Trinidad. Grupo de …<\/p>","protected":false},"author":1,"featured_media":0,"parent":9950,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[103,81],"tags":[],"class_list":["post-2269","page","type-page","status-publish","hentry","category-ciencias-de-la-vida","category-proyectos"],"yoast_head":"\nEstudios te\u00f3ricos cin\u00e9ticos y din\u00e1micos usando superficies de energ\u00eda potencial en sistemas poliat\u00f3micos - 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-estudios-teoricos-cineticos-y-dinamicos-usando-superficies-de-energia-potencial-en-sistemas-poliatomicos\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Estudios te\u00f3ricos cin\u00e9ticos y din\u00e1micos usando superficies de energ\u00eda potencial en sistemas poliat\u00f3micos - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores:\u00a0 Joaqu\u00edn Espinosa Garc\u00eda, Jos\u00e9 C. Corchado Mart\u00edn-Romo, Cipriano Rangel Delgado, Manuel Monge Palacios, Juan de la C. Garc\u00eda Bern\u00e1ldez, Alberto Cabello S\u00e1nchez y Jos\u00e9 L. Bravo Trinidad. 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