{"id":11774,"date":"2025-10-10T14:54:09","date_gmt":"2025-10-10T12:54:09","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=11774"},"modified":"2025-11-12T14:55:28","modified_gmt":"2025-11-12T13:55:28","slug":"modelisation-dagregats-argent-hydrocarbure-en-dftb-camille-alauzet-lcpq-these-27-11-2025-9h30","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/modelisation-dagregats-argent-hydrocarbure-en-dftb-camille-alauzet-lcpq-these-27-11-2025-9h30\/","title":{"rendered":"Mod\u00e9lisation d\u2019agr\u00e9gats argent\u2013hydrocarbure en DFTB. &#8211; (Camille Alauzet \/ LCPQ \/ Th\u00e8se). &#8211; 27\/11\/2025, 9H30"},"content":{"rendered":"<p><span style=\"font-size: 20px; background-color: #f18500;\">Soutenance de th\u00e8se<\/span><\/p>\n<p><strong><span style=\"font-size: 20px; color: #191970;\">Camille Alauzet, <\/span><\/strong>LCPQ, Salle de conf\u00e9rence, Bat. 3R4<\/p>\n<p><strong>R\u00e9sum\u00e9<\/strong> :<br \/>\nCette th\u00e8se s&rsquo;inscrit dans un projet g\u00e9n\u00e9ral visant \u00e0 comprendre le r\u00f4le des m\u00e9taux dans la formation de la poussi\u00e8re d&rsquo;\u00e9toiles carbon\u00e9e, qui inclut les hydrocarbures, et en particulier les hydrocarbures aromatiques polycycliques (PAH), ainsi que des agr\u00e9gats organom\u00e9talliques. L&rsquo;objectif est d&rsquo;identifier des m\u00e9canismes de formation de ces syst\u00e8mes et d&rsquo;analyser les facteurs influen\u00e7ant cette chimie. Des exp\u00e9riences pr\u00e9liminaires men\u00e9es avec de l&rsquo;argent ont motiv\u00e9 des travaux th\u00e9oriques que ma th\u00e8se a permis de d\u00e9marrer.<br \/>\nNotre objectif est de d\u00e9crire des agr\u00e9gats argent\u2013hydrocarbures d&rsquo;une taille sup\u00e9rieure \u00e0 celle que permet la DFT et de pouvoir d\u00e9velopper un r\u00e9acteur dynamique permettant d&rsquo;en \u00e9tudier la formation. La m\u00e9thode DFTB (Density Functional Tight Binding), qui repose sur des approximations de la DFT, appara\u00eet comme une m\u00e9thode de choix pour r\u00e9aliser ces \u00e9tudes. N\u00e9anmoins, la description des interactions mettant en jeu des m\u00e9taux avec cette approche demeure probl\u00e9matique. Mon travail de th\u00e8se a ainsi consist\u00e9 \u00e0 d\u00e9velopper et valider une param\u00e9trisation sp\u00e9cifique pour l&rsquo;argent. Ce nouveau jeu de param\u00e8tres a ensuite \u00e9t\u00e9 utilis\u00e9 pour explorer les surfaces de potentiel d&rsquo;agr\u00e9gats constitu\u00e9s d&rsquo;atomes d&rsquo;argent et de mol\u00e9cules de petits hydrocarbures et de PAH.<\/p>\n<p><strong>Direction<\/strong> :<br \/>\nMme Aude Simon, M. Mathias Rapacioli<\/p>\n<p><strong>Jury<\/strong> :<br \/>\n\u2022 Mme Kremena Makasheva, Pr\u00e9sidente<br \/>\n\u2022 Mme Carine Clavaguera, Rapporteure<br \/>\n\u2022 M. Franck Rabilloud, Rapporteur<br \/>\n\u2022 M. Arnaud Fihey, Examinateur<\/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>; \\u00a9 <a href=\\\"http:\\\/\\\/www.openstreetmap.org\\\/copyright\\\">OpenStreetMap<\\\/a> contributeurs\"},\n    {});\nwindow.WPLeafletMapPlugin.createMap(options).setView([43.560830727361,1.4672373725804],16);window.WPLeafletMapPlugin.createScale({});});<\/script><\/code><\/p>\n<p class=\"western\"><code class=\"western\"><script>\nwindow.WPLeafletMapPlugin = window.WPLeafletMapPlugin || [];\nwindow.WPLeafletMapPlugin.push(function WPLeafletMarkerShortcode() {\/*<script>*\/\nvar map = window.WPLeafletMapPlugin.getCurrentMap();\nvar group = window.WPLeafletMapPlugin.getCurrentGroup();\nvar marker_options = window.WPLeafletMapPlugin.getIconOptions({});\nvar marker = L.marker(\n    [0,0],\n    marker_options\n);\nvar is_image = map.is_image_map;\n    marker.setLatLng( map.getCenter() );\nif (marker_options.draggable) {\n    marker.on('dragend', function () {\n        var latlng = this.getLatLng();\n        var lat = latlng.lat;\n        var lng = latlng.lng;\n        if (is_image) {\n            console.log('leaflet-marker y=' + lat + ' x=' + lng);\n        } else {\n            console.log('leaflet-marker lat=' + lat + ' lng=' + lng);\n        }\n    });\n}\nmarker.addTo( group );\nmarker.bindPopup(window.WPLeafletMapPlugin.unescape('&lt;strong class=&quot;&quot;&gt;Salle de conf\u00e9rence &lt;\/strong&gt;(- B\u00e2timent 3R4)'));window.WPLeafletMapPlugin.markers.push( marker );\n        });<\/script><\/code><\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Lieu : Salle de conf\u00e9rence, 3R4<\/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":"","neve_meta_reading_time":"","_tribe_events_status":"","_tribe_events_status_reason":"","footnotes":""},"tags":[],"tribe_events_cat":[48,308,310],"class_list":["post-11774","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 - 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