{"id":325,"date":"2021-12-20T11:33:13","date_gmt":"2021-12-20T10:33:13","guid":{"rendered":"https:\/\/perso.ens-lyon.fr\/carine.michel\/?page_id=325"},"modified":"2021-12-20T11:33:13","modified_gmt":"2021-12-20T10:33:13","slug":"developing-methods-to-model-reactions-at-the-solid-liquid-interface","status":"publish","type":"page","link":"https:\/\/perso.ens-lyon.fr\/carine.michel\/research\/developing-methods-to-model-reactions-at-the-solid-liquid-interface\/","title":{"rendered":"Developing methods to model reactions at the solid\/liquid interface"},"content":{"rendered":"<p>As detail <a href=\"https:\/\/perso.ens-lyon.fr\/carine.michel\/research\/understanding-the-impact-of-water-on-the-catalytic-activity-and-stability\/\">here<\/a>, I pioneered the use of microsolvation to rationalize solvent effect at the solid\/liquid interface and then its combination with PCM to tackle the great challenge of modelling pH effects at the metal\/water interface. I recently achieved a full-description of the hydrolysis mechanism of gamma-Al<sub>2<\/sub>O<sub>3<\/sub> in water, using ab initio metadynamics. However, this expensive approach is not practicable to investigate a full-reaction network. Hence, I developped MMSolv with S. Steinmann. This is a much-cheaper approach which combines ab initio adsorption energies with solvation energies at the molecular mechanic (MM) level.[<a href=\"https:\/\/doi.org\/10.1039\/c6cp04094b\">5<\/a>] It necessitated the development of improved-quality force field for Pt\/water interaction[<a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.7b01177\">6<\/a>] to validate our hybrid approach against experimental data for the adsorption of aromatics at the Pt\/water interface.[<a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.0c00632\">7<\/a>] We are currently extending our force field to any metallic nanoparticle including alloys and to oxides.<\/p>\n<p><strong>References<\/strong><\/p>\n<ol start=\"5\">\n<li>\u201cSolvation free energies for periodic surfaces: comparison of implicit and explicit solvation models\u201d<br \/>\nS. N. Steinmann, P. Sautet, and <em>C. Michel<\/em>, <a href=\"https:\/\/doi.org\/10.1039\/c6cp04094b\">Phys. Chem. Chem. Phys. 2016<\/a>, 18, 31850.<\/li>\n<li>\u201cForce Field for Water over Pt(111): Development, Assessment, and Comparison\u201d<br \/>\nS. N.\u00a0Steinmann, R. Ferreira De Morais, A. G\u00f6tz, P. Fleurat-Lessard, M. Ianuzzi, P. Sautet, <em>C. Michel<\/em> <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.7b01177\">J. Chem. Theo. Comp. 2018<\/a>, 14, 3238.<\/li>\n<li>\u201cSolvation free energies and adsorption energies at the metal\/water interface from hybrid quantum-mechanical\/molecular mechanics simulations,\u201d<br \/>\nP. Clabaut, B. Schweitzer, A. W. Goetz, <em>C. Michel<\/em> and S. N.\u00a0Steinmann (2020)\u00a0<a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.0c00632\">J. Chem. Theo. Comp 2020<\/a>, 16, 6539.<\/li>\n<\/ol>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>As detail here, I pioneered the use of microsolvation to rationalize solvent effect at the solid\/liquid interface and then its combination with PCM to tackle the great challenge of modelling pH effects at the metal\/water interface. I recently achieved a full-description of the hydrolysis mechanism of gamma-Al2O3 in water, using ab initio metadynamics. However, this [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":155,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-325","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/pages\/325","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/comments?post=325"}],"version-history":[{"count":1,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/pages\/325\/revisions"}],"predecessor-version":[{"id":326,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/pages\/325\/revisions\/326"}],"up":[{"embeddable":true,"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/pages\/155"}],"wp:attachment":[{"href":"https:\/\/perso.ens-lyon.fr\/carine.michel\/wp-json\/wp\/v2\/media?parent=325"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}