{"id":11228,"date":"2024-12-10T09:33:03","date_gmt":"2024-12-10T08:33:03","guid":{"rendered":"https:\/\/fermi.univ-tlse3.fr\/?post_type=tribe_events&#038;p=11228"},"modified":"2024-12-12T11:10:41","modified_gmt":"2024-12-12T10:10:41","slug":"electron-and-molecular-pt-odd-electric-dipole-moments-a-search-for-charge-parity-violation-in-diatomic-molecules-aurelien-marc-lcpq-thesis-16-12-2024-14h","status":"publish","type":"tribe_events","link":"https:\/\/fermi.univ-tlse3.fr\/fr\/home\/event\/electron-and-molecular-pt-odd-electric-dipole-moments-a-search-for-charge-parity-violation-in-diatomic-molecules-aurelien-marc-lcpq-thesis-16-12-2024-14h\/","title":{"rendered":"Electron and Molecular P,T-odd Electric Dipole Moments. A Search for Charge-Parity-Violation in Diatomic Molecules. &#8211; (Aur\u00e9lien Marc \/ LCPQ \/ Thesis). &#8211; 16\/12\/2024, 14H"},"content":{"rendered":"<p><span style=\"font-size: 20px; background-color: #f18500;\">PhD defense<\/span><\/p>\n<p><strong><span style=\"font-size: 24px; color: #191970;\">Aur\u00e9lien Marc, <\/span><\/strong>LCPQ, Seminar room, 3rd floor,Bat. 3R1<\/p>\n<p><span style=\"font-size: 20px;\"><strong>Jury members<\/strong><\/span><\/p>\n<ul style=\"list-style-type: circle;\">\n<li>Mme Jacinda GINGES, Raportrice, The University of Queensland<\/li>\n<li>M. Leonid SKRIPNIKOV, Rapporteur, Petersbourg Nuclear Physics Institute<\/li>\n<li>M. Sylvain CAPPONI, Examinateur, Universit\u00e9 Toulouse III-Paul Sabatier<\/li>\n<li>M. Pierre PUJOL, Examinateur, Universit\u00e9 Toulouse III-Paul Sabatier<\/li>\n<li>M. Yohann SCRIBANO, Examinateur, Universit\u00e9 de Montpelier<\/li>\n<li>M. Timo FLEIG, Directeur de th\u00e8se, Universit\u00e9 Toulouse III-Paul Sabatier<\/li>\n<\/ul>\n<p><span style=\"font-size: 20px;\"><strong>Abstract:<\/strong><\/span><br \/>\nLa valorisation des ressources en eau est un enjeu majeur au regard des impacts du changement climatique, des flux de populations (tourisme, \u00e9talement urbain), des \u00e9pid\u00e9mies&#8230; L\u2019ensemble des usages de l\u2019eau est concern\u00e9 : alimentation en eau potable et assainissement, usages agricoles et industriels. Cependant, ces ressources en eau sont souvent contamin\u00e9es par des compos\u00e9s organiques vari\u00e9s. Dans ce contexte, les objectifs de la th\u00e8se consistent \u00e0 \u00e9tudier le comportement de contaminants organiques dans l\u2019eau et les interactions entre ces contaminants et des substrats naturels inorganiques comme les argiles (mati\u00e8re min\u00e9rale du sol). L\u2019objectif global est une meilleure compr\u00e9hension des processus de d\u00e9sorption des contaminants organiques (ici des pesticides) qui ont \u00e9t\u00e9 adsorb\u00e9s sur la mati\u00e8re min\u00e9rale du sol, apr\u00e8s leur utilisation. La micro-hydratation de deux pesticides a \u00e9t\u00e9 \u00e9tudi\u00e9, le fenhexamide (Fen) et la m\u00e9tamitrone (Meta). Ces deux pesticides ont \u00e9galement \u00e9t\u00e9 \u00e9tudi\u00e9s en interaction avec un cation, Ca2+, en condition microhydratat\u00e9e. L\u2019\u00e9tude de la surface d\u2019\u00e9nergie potentielle des complexes Pest-(H2O)n et Pest-Ca2+-(H2O)n (avec Pest : [Fen ; Meta]) a \u00e9t\u00e9 r\u00e9alis\u00e9e en utilisant les approches PTMD (pour Parallel Tempering Molecular Dynamic) ou PTMC (pour Parallel Tempering Monte Carlo) puis en optimisant localement en DFTB (param\u00e8tre 3ob avec correction de dispersion) et en DFT (au niveau de calcul B3LYP-D3\/6-311+G(2d,2p). Dans les complexes Pest-(H2O)n, e nous avons pu mettre en \u00e9vidence une comp\u00e9tition entre le nombre de sites d\u2019interaction de l\u2019eau sur Fen et Meta d et la conservation d\u2019un grand nombre de liaisons hydrog\u00e8ne intermol\u00e9culaires au sein de l\u2019agr\u00e9gat d\u2019eau selon le nombre n de mol\u00e9cules d\u2019eau impliqu\u00e9s dans le complexe.. Nous avons \u00e9galement pu rendre compte de la pr\u00e9f\u00e9rence de complexation des mol\u00e9cules d\u2019eau sur Ca2+ au sein du complexe Pest-Ca2+-(H2O)n, mettant en avant l\u2019importance de la premi\u00e8re sph\u00e8re d\u2019hydratation du cation. Enfin, nous avons pu \u00e9tudier la d\u00e9sorption de Fen depuis une surface de Montmorillonite (Mont) microhydrat\u00e9e \u00e0 l\u2019aide de la m\u00e9thode CPMD (pour Car-Parrinello Molecular Dynamic) avec un \u00e9chantillonage de type \u00ab Umbrella Sampling \u00bb. Ceci nous a permis de mettre en \u00e9vidence que le m\u00e9canisme de d\u00e9sorption de Fen depuis Mont microhydrat\u00e9e est proche du m\u00e9canisme obtenu pour Fen-Mont totalementhydrat\u00e9e : le complexe Fen-Ca2+ commence par s\u2019\u00e9loigner de la surface de Mont, l\u2019interaction entre Fen et Ca2+ est bris\u00e9e \u00e0 plus longue distance. Ce type de m\u00e9canisme a \u00e9galement \u00e9t\u00e9 observ\u00e9 pour l\u2019atrazine depuis la surface de Ca-Montmorillonite hydrat\u00e9e. Les diff\u00e9rences observ\u00e9es concernent les barri\u00e8res \u00e9nerg\u00e9tiques et l\u2019orientation du pesticide par rapport \u00e0 la surface.<\/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>Location : 3R1 seminar room<\/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-11228","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>Electron and Molecular P,T-odd Electric Dipole Moments. 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