{"id":9345,"date":"2023-11-01T07:33:03","date_gmt":"2023-11-01T06:33:03","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=9345"},"modified":"2023-11-02T10:35:07","modified_gmt":"2023-11-02T09:35:07","slug":"modelisation-de-molecules-interstellaires-complexes-developpements-et-simulations-maysa-yusef-buey-lcpq-these-10-11-2023-14h","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/modelisation-de-molecules-interstellaires-complexes-developpements-et-simulations-maysa-yusef-buey-lcpq-these-10-11-2023-14h\/","title":{"rendered":"Mod\u00e9lisation de mol\u00e9cules interstellaires complexes : d\u00e9veloppements et simulations. ( Mays\u00e1 Yusef-Buey \/ LCPQ \/ Th\u00e8se). &#8211; 10\/11\/2023, 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;\">Mays\u00e1 Yusef-Buey, <\/span><\/strong>LCPQ, Salle de Conf\u00e9rence FERMI 3R4<\/p>\n<p><span style=\"color: #191970; font-size: 20px;\"><strong>R\u00e9sum\u00e9 :<\/strong><\/span><br \/>\nLa compr\u00e9hension de la formation des mol\u00e9cules complexes pr\u00e9sentes dans le milieu interstellaire, de leurs comportements dans\/sur les glaces interstellaires et de leurs \u00e9volutions induites par des sources de radiation astronomiques, a pris une grande importance car on pense qu&rsquo;elles jouent un r\u00f4le cl\u00e9 dans l&rsquo;apparition de la vie sur Terre.<\/p>\n<p>Cette th\u00e8se est consacr\u00e9e \u00e0 l&rsquo;\u00e9tude de la mol\u00e9cule pr\u00e9biotique de glycine dans une glace interstellaire et de PAHs (hydrocarbures aromatiques polycycliques) isol\u00e9s, en utilisant des m\u00e9thodes de chimie quantique. En raison de la complexit\u00e9 de la mod\u00e9lisation de ces syst\u00e8mes, de nouveaux d\u00e9veloppements ont \u00e9t\u00e9 impl\u00e9ment\u00e9s dans le logiciel deMonNano. Dans premier temps, afin de traiter des syst\u00e8mes de grande taille, le potentiel quantique DFTB (Density Functional based Tight Binding) a \u00e9t\u00e9 combin\u00e9 avec un potentiel de type champs de force (approche QM\/MM). Dans un second temps, la m\u00e9thode \u00ab\u00a0Real Time-Time Dependent-DFTB\u00a0\u00bb a \u00e9t\u00e9 aussi impl\u00e9ment\u00e9e afin de simuler la dynamique \u00e9lectronique ultrarapide induite par une collision. Enfin, ces deux impl\u00e9mentations ont \u00e9t\u00e9 combin\u00e9es.<\/p>\n<p>L&rsquo;\u00e9volution dynamique de la mol\u00e9cule de glycine dans une glace interstellaire a d&rsquo;abord \u00e9t\u00e9 \u00e9tudi\u00e9e \u00e0 diff\u00e9rentes temp\u00e9ratures. La comp\u00e9tition entre les diff\u00e9rentes formes de la glycine a \u00e9t\u00e9 abord\u00e9e dans des conditions astrophysiques pertinentes. Enfin, de premi\u00e8res \u00e9tudes de dynamique \u00e9lectronique ultrarapide induite par la collision avec un proton ont \u00e9t\u00e9 r\u00e9alis\u00e9es pour une mol\u00e9cule de Glycine dans la glace ainsi que pour une mol\u00e9cule de PAH.<\/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>Soutenance de th\u00e8se Mays\u00e1 Yusef-Buey, LCPQ, Salle de Conf\u00e9rence FERMI 3R4 R\u00e9sum\u00e9 : La compr\u00e9hension de la formation des mol\u00e9cules complexes pr\u00e9sentes dans le milieu interstellaire, de leurs comportements dans\/sur&hellip;&nbsp;<a href=\"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/modelisation-de-molecules-interstellaires-complexes-developpements-et-simulations-maysa-yusef-buey-lcpq-these-10-11-2023-14h\/\" rel=\"bookmark\">Lire la suite &raquo;<span class=\"screen-reader-text\">Mod\u00e9lisation de mol\u00e9cules interstellaires complexes : d\u00e9veloppements et simulations. ( Mays\u00e1 Yusef-Buey \/ LCPQ \/ Th\u00e8se). &#8211; 10\/11\/2023, 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-9345","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>Mod\u00e9lisation de mol\u00e9cules interstellaires complexes : d\u00e9veloppements et simulations. 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