{"id":137,"date":"2024-10-28T10:51:37","date_gmt":"2024-10-28T09:51:37","guid":{"rendered":"http:\/\/wwww.icp.universite-paris-saclay.fr\/theosim\/?page_id=137"},"modified":"2024-11-12T10:55:19","modified_gmt":"2024-11-12T09:55:19","slug":"modeling-of-radiation-induced-chemistry","status":"publish","type":"page","link":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/en\/scientific-axes\/complex-matter-under-ionizing-radiation\/modeling-of-radiation-induced-chemistry\/","title":{"rendered":"Modeling of Radiation-Induced Chemistry"},"content":{"rendered":"

Modeling of Radiation-Induced Chemistry<\/h3>\n
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Pulsed radiolysis of molecules in solution, conducted at ELYSE<\/a>, whether reductive or oxidative, produces short-lived radical species characterized by their absorption spectra. These transient species are sometimes exotic, and molecular simulation allows for testing and discriminating among various candidate species. We developed an effective method years ago for simulating these species, using classical Monte Carlo simulation of the solute, DFT calculation of its electronic system, and reducing the solvent to a polarizable continuum model. With this method, we were able to calculate and compare the spectra of two reverse peptides, valine\u2013methionine and methionine\u2013valine, which are very different [Archirel2019<\/a>]. We predicted the spectrum of the radical AgII(CN)2\u2022, which was subsequently observed experimentally [L\u00e9onard2020<\/a>]. We studied the oxidation of an antioxidant, crocin, which is a polyene with two sugars, the gentiobioses. We were able to calculate the spectrum of the oxidized species by the OH\u2022 radical and deduce the subtle oxidation mechanism, which we referred to as the \u2018sugar-governed\u2019 mechanism [Al Gharib2023<\/a>].<\/p>\n<\/div>\n<\/div><\/div>

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Comparison of Theory and Experiment for the Oxidation of Silver Cyanide Ag(CN)2<\/sub>\u207b<\/sup> by the OH\u00b0 Radical<\/em><\/p>\n<\/div>\n<\/div><\/div>

Collaborations<\/h3>\n
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Mehran Mostafavi (TEMiC, ICP) and Chantal Hou\u00e9e Levin (CPSysBio, ICP)<\/p>\n<\/div>\n<\/div><\/div><\/div><\/div><\/div><\/div>","protected":false},"excerpt":{"rendered":"

Pulsed radiolysis of molecules in solution, conducted at ELYSE, whether reductive or oxidative, produces short-lived radical species characterized by their absorption spectra. These transient species are sometimes exotic, and molecular simulation allows for testing and discriminating among various candidate species. We developed an effective method years ago for simulating these species, using classical Monte Carlo… Lire la suite »Modeling of Radiation-Induced Chemistry<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":119,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"off","neve_meta_content_width":100,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","footnotes":""},"class_list":["post-137","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/137","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/comments?post=137"}],"version-history":[{"count":2,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/137\/revisions"}],"predecessor-version":[{"id":237,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/137\/revisions\/237"}],"up":[{"embeddable":true,"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/pages\/119"}],"wp:attachment":[{"href":"https:\/\/www.icp.universite-paris-saclay.fr\/theosim\/wp-json\/wp\/v2\/media?parent=137"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}