{"id":9036,"date":"2023-06-04T15:18:16","date_gmt":"2023-06-04T13:18:16","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=9036"},"modified":"2023-06-07T15:18:39","modified_gmt":"2023-06-07T13:18:39","slug":"ameliorations-de-lhamiltonien-scc-dftb-pour-decrire-leau-liquide-et-applications-aux-hydrates-de-gaz-nicolas-cinq-lcpq-theses-16-06-23-14h","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/ameliorations-de-lhamiltonien-scc-dftb-pour-decrire-leau-liquide-et-applications-aux-hydrates-de-gaz-nicolas-cinq-lcpq-theses-16-06-23-14h\/","title":{"rendered":"Am\u00e9liorations de l&rsquo;hamiltonien SCC-DFTB pour d\u00e9crire l&rsquo;eau liquide et applications aux hydrates de gaz. &#8211; (Nicolas Cinq \/ LCPQ \/ Th\u00e8ses). &#8211; 16\/06\/23, 14H"},"content":{"rendered":"<p><span style=\"font-size: 20px;\"><strong><span style=\"color: #2f4f4f;\">Soutenance de th\u00e8se<\/span><\/strong><\/span><\/p>\n<p><strong><span style=\"font-size: 20px; color: #191970;\">Nicolas Cinq, <\/span><\/strong>LCPQ, Salle de Conf\u00e9rence FERMI 3R4<\/p>\n<p><span style=\"font-size: 20px;\"><strong>R\u00e9sum\u00e9:<\/strong><\/span><br \/>\nL\u2019objectif final des travaux effectu\u00e9s au cours de cette th\u00e8se est la mod\u00e9lisation de l\u2019interface eau hydrate de gaz en pr\u00e9sence d\u2019impuret\u00e9s mol\u00e9culaires par des simulations de dynamique mol\u00e9culaire, la structure \u00e9lectronique \u00e9tant d\u00e9crite avec la m\u00e9thode \u00ab Self-Consistent Charge density functional based tight-binding \u00bb (SCC-DFTB). Pour cela, les syst\u00e8mes eau liquide et hydrate de gaz ont \u00e9t\u00e9 \u00e9tudi\u00e9s s\u00e9par\u00e9ment. Dans un premier temps, une modification de l\u2019hamiltonien SCC-DFTB pour am\u00e9liorer la description de l\u2019eau liquide a \u00e9t\u00e9 r\u00e9alis\u00e9e. Les propri\u00e9t\u00e9s structurales, dynamiques et thermodynamiques de l\u2019eau liquide ont \u00e9t\u00e9 caract\u00e9ris\u00e9es avec ce nouvel hamiltonien avant de l&rsquo;appliquer aux hydrates de gaz. Afin d\u2019\u00e9valuer la transf\u00e9rabilit\u00e9 des param\u00e8tres de l\u2019eau liquide aux hydrates de gaz, qui n\u2019ont jamais \u00e9t\u00e9 d\u00e9crits en SCC-DFTB \u00e0 notre connaissance, diff\u00e9rentes propri\u00e9t\u00e9s structurales, \u00e9nerg\u00e9tiques et dynamiques des hydrates de CO2 et N2 ont \u00e9t\u00e9 d\u00e9termin\u00e9es et compar\u00e9es aux r\u00e9sultats exp\u00e9rimentaux et th\u00e9oriques existant.<\/p>\n<hr \/>\n<p class=\"western\"><code class=\"western\"><div class=\"leaflet-map WPLeafletMap\" style=\"height:300px; width:70%;\"><\/div><script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMapShortcode() {\/*<script>*\/\nvar baseUrl = atob('aHR0cHM6Ly97c30udGlsZS5vcGVuc3RyZWV0bWFwLm9yZy97en0ve3h9L3t5fS5wbmc=');\nvar base = (!baseUrl && window.MQ) ?\n    window.MQ.mapLayer() : L.tileLayer(baseUrl,\n        L.Util.extend({}, {\n            detectRetina: 0,\n        },\n        {\"subdomains\":\"abc\",\"noWrap\":false,\"maxZoom\":18}        )\n    );\n    var options = L.Util.extend({}, {\n        layers: [base],\n        attributionControl: false\n    },\n    {\"zoomControl\":true,\"scrollWheelZoom\":true,\"doubleClickZoom\":true,\"fitBounds\":true,\"minZoom\":9,\"maxZoom\":18,\"maxBounds\":null,\"attribution\":\"<a href=\\\"http:\\\/\\\/leafletjs.com\\\" title=\\\"Une biblioth\\u00e8que JS pour des cartes interactives\\\">Leaflet<\\\/a>; 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(- B\u00e2timent 3R4)'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script><\/code><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Soutenance de th\u00e8se Nicolas Cinq, LCPQ, Salle de Conf\u00e9rence FERMI 3R4 R\u00e9sum\u00e9: L\u2019objectif final des travaux effectu\u00e9s au cours de cette th\u00e8se est la mod\u00e9lisation de l\u2019interface eau hydrate de&hellip;&nbsp;<a href=\"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/ameliorations-de-lhamiltonien-scc-dftb-pour-decrire-leau-liquide-et-applications-aux-hydrates-de-gaz-nicolas-cinq-lcpq-theses-16-06-23-14h\/\" rel=\"bookmark\">Lire la suite &raquo;<span class=\"screen-reader-text\">Am\u00e9liorations de l&rsquo;hamiltonien SCC-DFTB pour d\u00e9crire l&rsquo;eau liquide et applications aux hydrates de gaz. &#8211; (Nicolas Cinq \/ LCPQ \/ Th\u00e8ses). &#8211; 16\/06\/23, 14H<\/span><\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"","neve_meta_content_width":0,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[],"tribe_events_cat":[48,308,310],"class_list":["post-9036","tribe_events","type-tribe_events","status-publish","hentry","tribe_events_cat-events","tribe_events_cat-hdr-thesis","tribe_events_cat-lcpq","cat_events","cat_hdr-thesis","cat_lcpq"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Am\u00e9liorations de l&#039;hamiltonien SCC-DFTB pour d\u00e9crire l&#039;eau liquide et applications aux hydrates de gaz. - (Nicolas Cinq \/ LCPQ \/ Th\u00e8ses). - 16\/06\/23, 14H - FeRMI<\/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:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/ameliorations-de-lhamiltonien-scc-dftb-pour-decrire-leau-liquide-et-applications-aux-hydrates-de-gaz-nicolas-cinq-lcpq-theses-16-06-23-14h\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Am\u00e9liorations de l&#039;hamiltonien SCC-DFTB pour d\u00e9crire l&#039;eau liquide et applications aux hydrates de gaz. - (Nicolas Cinq \/ LCPQ \/ Th\u00e8ses). - 16\/06\/23, 14H - FeRMI\" \/>\n<meta property=\"og:description\" content=\"Soutenance de th\u00e8se Nicolas Cinq, LCPQ, Salle de Conf\u00e9rence FERMI 3R4 R\u00e9sum\u00e9: L\u2019objectif final des travaux effectu\u00e9s au cours de cette th\u00e8se est la mod\u00e9lisation de l\u2019interface eau hydrate de&hellip;&nbsp;Lire la suite &raquo;Am\u00e9liorations de l&rsquo;hamiltonien SCC-DFTB pour d\u00e9crire l&rsquo;eau liquide et applications aux hydrates de gaz. &#8211; 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