{"id":430,"date":"2022-09-08T14:28:18","date_gmt":"2022-09-08T12:28:18","guid":{"rendered":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/?p=430"},"modified":"2022-09-08T14:32:35","modified_gmt":"2022-09-08T12:32:35","slug":"perspective-on-the-solid-water-interface","status":"publish","type":"post","link":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/2022\/09\/perspective-on-the-solid-water-interface\/","title":{"rendered":"Perspective on the solid\/water interface"},"content":{"rendered":"<p>Together with Carine Michel we have published <a href=\"https:\/\/doi.org\/10.1021\/acscatal.2c00594\">our Viewpoint in ACS Catalysis<\/a> on how to gain atomistic insights into the solid\/water interfaces, going from implicit solvent models to fully explicit interfacial simulations, passing by hybrid microsolvation approaches.<\/p>\n<p>This comes just a couple of months after we finally <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.2c00998\">published our extensive work<\/a> on adsorption of ethanol at the alumina\/water interface. Identifying the most stable adsorption mode has been much more challenging than we expected. Nevertheless, combining QM\/MM, ab initio MD-based thermodynamic integration and meta dynamic simulations allowed us to identify the dissociated form as the most stable one.<\/p>","protected":false},"excerpt":{"rendered":"<p>Together with Carine Michel we have published our Viewpoint in ACS Catalysis on how to gain atomistic insights into the solid\/water interfaces, going from implicit solvent models to fully explicit interfacial simulations, passing by hybrid microsolvation approaches. This comes just a couple of months after we finally published our extensive work on adsorption of ethanol [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_lmt_disableupdate":"","_lmt_disable":"","footnotes":""},"categories":[4],"tags":[],"class_list":["post-430","post","type-post","status-publish","format-standard","hentry","category-publications"],"modified_by":null,"_links":{"self":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/430","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/comments?post=430"}],"version-history":[{"count":3,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/430\/revisions"}],"predecessor-version":[{"id":433,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/posts\/430\/revisions\/433"}],"wp:attachment":[{"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/media?parent=430"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/categories?post=430"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/stephan.steinmann\/wp-json\/wp\/v2\/tags?post=430"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}