{"id":8621,"date":"2019-07-31T11:37:43","date_gmt":"2019-07-31T09:37:43","guid":{"rendered":"http:\/\/161.116.26.48\/?page_id=8621"},"modified":"2019-07-31T12:08:40","modified_gmt":"2019-07-31T10:08:40","slug":"applied-computational-chemistry-molecular-lab","status":"publish","type":"page","link":"https:\/\/www.fbg.ub.edu\/es\/investigadores\/grupos-investigacion-ub\/applied-computational-chemistry-molecular-lab\/","title":{"rendered":"Applied Computational Chemistry &#038; Molecular Lab"},"content":{"rendered":"<h2>Presentaci\u00f3<\/h2>\n<p>El nostre grup de recerca se centra en els estudis te\u00f2rics i computacionals des de primers principis de diferents processos qu\u00edmics que puguin tenir rellev\u00e0ncia industrial. Per fer-ho, utilitzem m\u00e8todes ab initio d\u2019estructura electr\u00f2nica basats en l\u2019equaci\u00f3 de Schr\u00f6dinger o en la Teoria Funcional de Densitat (DFT), encara que tamb\u00e9 desenvolupem i utilitzem camps de for\u00e7a per a determinades simulacions. Apliquem diferents tipus de t\u00e8cniques computacionals: Din\u00e0mica Molecular, \u00a0Gran Canonic Monte Carlo, Monte Carlo Cin\u00e8tic,&#8230; basades en c\u00e0lculs DFT previs o en camps de for\u00e7a adequats. El nostre objectiu principal \u00e9s produir prediccions i interpretacions te\u00f2riques que puguin conduir a una millor comprensi\u00f3 d&#8217;aquests problemes industrials i millorar-los.<\/p>\n<h3><strong>SERVEIS<\/strong><\/h3>\n<p>Oferim assessorament cient\u00edfic i t\u00e8cnic, i realitzem estudis sobre:<\/p>\n<ul>\n<li>Captura i separaci\u00f3 de gasos i contaminants en processos industrials sostenibles mitjan\u00e7ant s\u00f2lids absorbents o l\u00edquids i\u00f2nics.<\/li>\n<li>Cat\u00e0lisi Heterog\u00e8nia de reaccions en fase gas amb diferent tipus de catalitzadors s\u00f2lids.<\/li>\n<li>Modelatge computacional i simulacions de din\u00e0mica molecular de la mullabilitat de sistemes bif\u00e0sics oli\/aigua sobre roques poroses.<\/li>\n<li>Emmagatzematge d\u2019energia i l\u2019efecte de les nanopart\u00edcules en sals foses per augmentar la seva capacitat calor\u00edfica.<\/li>\n<li>Din\u00e0mica i cin\u00e8tica dels processos de col\u00b7lisi\u00f3 de gasos atmosf\u00e8rics sobre els sistemes de protecci\u00f3 t\u00e8rmica de naus espacials.<\/li>\n<\/ul>\n<h3><strong>SECTORS INDUSTRIALS<\/strong><\/h3>\n<ul>\n<li>Industria Qu\u00edmica<\/li>\n<li>Industria de l&#8217;Autom\u00f2bil<\/li>\n<li>Industria Petroliera<\/li>\n<\/ul>\n<h3><strong>CLIENTS<\/strong><\/h3>\n<ul>\n<li>REPSOL, S.A.<\/li>\n<li>RECAM LASER, S.L.<\/li>\n<li>Uni\u00f3 Europea<\/li>\n<\/ul>\n<h3><strong>PUBLICACIONS RELLEVANTS<\/strong><\/h3>\n<p>G. Alonso et al., DFT-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO<sub>2<\/sub> capture swing adsorption processes, J. Phys. Chem. C 2018.122: 3945-3957.<\/p>\n<p>H. Prats et al., Optimal Faujasite structures for post combustion CO<sub>2<\/sub> capture and separation in different swing adsorption processes, J. CO2 Util. \u00a02017. 19: 100-111.<\/p>\n<p>S. Kim et al. Functionalization of gamma-graphyne by transition metal adatoms, Carbon 2017. 120:63-70.<\/p>\n<p>R. Celiberto et al., Atomic and molecular data for spacecraft re-entry plasmas, Plasma Sour.Sci. Tech. 2016. 25: 033004\/1-033004\/27.<\/p>\n<p>H. Prats et al. Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculations. J. Catal. 2016. 333: 217-236.<\/p>\n<p>Altres publicacions del grup <a href=\"http:\/\/www.ub.edu\/rsogroup\/publications\/\" target=\"_blank\" rel=\"noopener\"><u>http:\/\/www.ub.edu\/rsogroup\/publications\/<\/u><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Presentaci\u00f3 El nostre grup de recerca se centra en els estudis te\u00f2rics i computacionals des de primers principis de diferents&#8230;<\/p>\n","protected":false},"author":2,"featured_media":8623,"parent":1469,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-grupsrecerca.php","meta":{"_acf_changed":false,"inline_featured_image":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["post-8621","page","type-page","status-publish","has-post-thumbnail","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/pages\/8621","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/comments?post=8621"}],"version-history":[{"count":6,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/pages\/8621\/revisions"}],"predecessor-version":[{"id":8634,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/pages\/8621\/revisions\/8634"}],"up":[{"embeddable":true,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/pages\/1469"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/media\/8623"}],"wp:attachment":[{"href":"https:\/\/www.fbg.ub.edu\/es\/wp-json\/wp\/v2\/media?parent=8621"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}