[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-127989-en":3,"doc-seo-127989-105":30,"detail-sidebar-cat-0-en-105":92},{"code":4,"msg":5,"data":6},0,"success",{"doc_id":7,"user_id":8,"nickname":9,"user_avatar":10,"doc_module":4,"category_id":11,"category_name":12,"doc_title":13,"doc_description":14,"doc_content":15,"file_id":16,"file_url":17,"file_type":18,"file_size":19,"view_count":20,"is_deleted":4,"is_public":20,"is_downloadable":20,"audit_status":20,"page_count":21,"language":22,"language_code":23,"site_id":24,"html_lang":23,"table_of_contents":25,"faqs":26,"seo_title":27,"seo_description":14,"update_tm":28,"read_time":29},127989,2336474466412,"Ezra","https://ap-avatar.wpscdn.com/davatar_155a257f0dc6eb9ab79c44ca47cae57d",8,"Research & Report","Identifying intermediate structures during water and hydrate phase transitions with machine learning - Master’s thesis","Water molecules can adopt distinct shapes and form ordered structures such as ice, and they can also participate in hydrate formation when mixed with other compounds. The microscopic pathway by which an individual molecule transitions from free-flowing liquid behavior to contributions to solid-like structures remains largely unexplored. This thesis applies molecular dynamics trajectory analysis combined with unsupervised machine learning (DBSCAN and k-means) to detect plausible intermediate structures across water–ice and water–hydrate transitions. The most promising structures are visualized and evaluated in OVITO, yielding Y-shaped water arrangements as key intermediates.","Master’s thesis  \nNT NU  \nNorwegian University of Science and Technology Faculty of Engineering  \nDepartment of Structural Engineering  \nKevin Cornolis  \nIdentifying intermediate structures during water and hydrate phase transitions with machine learning  \nMaster’s thesis in Engineering and ICT Supervisor: Senbo Xiao  \nJune 2023  \nKevin Cornolis  \nIdentifying intermediate structures during water and hydrate phase transitions with machine learning  \nMaster’s thesis in Engineering and ICT Supervisor: Senbo Xiao  \nJune 2023  \nNorwegian University of Science and Technology Faculty of Engineering  \nDepartment of Structural Engineering  \nDepartment of Structural Engineering  \nFaculty of Engineering  \nNTNU-Norwegian University of Science and Technology  \nMASTER THESIS 2023  \nACCESSIBILITY  \nOpen  \n\n| SUBJECT AREA: Nanomechanics and Machine learning | DATE: 11.06.2023 | NO. OF PAGES:99 |\n| --- | --- | --- |\n\n\n| TITLE:\u003Cbr>Identifying intermediate structures during water and hydrate phase transitions with machine learning\u003Cbr>Indentifisere midlertidige bindinger under vann og hydrat faseoverganger ved maskin læring |  |\n| --- | --- |\n| BY:\u003Cbr>Kevin Cornolis |  |\n\nSUMMARY:  \nWater molecules can take different shapes and can form different structures such as ice. It also can form new substances when mixed with other compounds, like Hydrates. However, how the individual water molecule goes from being free-flowing in its liquid state to participating in forming solid structures is largely a random event and yet to be investigated in detail. Does there exist a transitional phase between water and ice or water and hydrate? Does there exist an intermediate structure that explains this transitional phase?  \nThis Thesis attempted to discover these possible intermediate water structures during the  \ntransition from water to ice or hydrate. This was done by utilizing different machine learning techniques, such as DBSCAN and k-means clustering.  \nA Molecular Dynamics simulation was done, and the trajectory data from this simulation was used to find intermediate structures. By using different methods to explore the data, and using the mentioned machine learning techniques, three different experiments were conducted to find potential intermediate structures.  \nThe most promising structures were then revealed in OVITO to see how they behaved during the MD simulation and see if they could be classified as an intermediate structures. For the first time, Y-shape structures formed by water molecules were identified in this work, which primarily validated the existence of intermediate structures in a water phase transition.  \nRESPONSIBLE TEACHER: Senbo Xiao  \nSUPERVISOR: Senbo Xiao  \nCARRIED OUT AT: Department of Structural Engineering  \nTKT4950-Master Thesis  \nIdentifying intermediate structures during water and hydrate phase transitions with machine learning  \nAuthor: Kevin Cornolis  \nDate 11.06.2023  \nAbstract  \nWater molecules can take di↵erent shapes and can form di↵erent structures such as ice. It also can form new substances when mixed with other compounds, like Hydrates. However, how the individual water molecule goes from being free-flowing in its liquid state to participating in forming solid structures is largely a random event and yet to be investigated in detail. Does there exist a transitional phase between water and ice or water and hydrate? Does there exist an intermediate structure that explains this transitional phase?  \nThis Thesis attempted to discover these possible intermediate water structures during the transition from water to ice or hydrate. This was done by utilizing di↵erent machine learning techniques, such as DBSCAN and k-means clustering.  \nA Molecular Dynamics simulation was done, and the trajectory data from this simulation was used to find intermediate structures. By using di↵erent methods to explore the data, and using the mentioned machine learning techniques, three di↵erent experiments were conducted to find potential inter","cbCaieqbPetQtHir","https://ap.wps.com/l/cbCaieqbPetQtHir","pdf",22504763,1,115,"English","en",105,"# Summary\n## Research question and motivation\n## Methodology: molecular dynamics and machine learning\n## Experimental workflow and validation in OVITO","[{\"question\":\"What is the main research question of the thesis?\",\"answer\":\"Whether a transitional phase and an intermediate structure exist between water and ice (or between water and hydrate) during the phase transition.\"},{\"question\":\"How does the thesis search for intermediate structures?\",\"answer\":\"It runs molecular dynamics simulations and uses trajectory data, applying machine learning clustering methods such as DBSCAN and k-means to identify candidate intermediate structures.\"},{\"question\":\"What key intermediate structures were found and how were they validated?\",\"answer\":\"For the first time, Y-shaped structures formed by water molecules were identified. The most promising candidates were visualized and examined in OVITO to assess their behavior during the MD simulation and classify them as intermediate structures.\"}]","Identifying intermediate structures during water and hydrate phase transitions with machine learning - Master’s thesis | PDF",1785943693,290,{"code":4,"msg":31,"data":32},"ok",{"site_id":24,"language":23,"slug":33,"title":13,"keywords":34,"description":14,"schema_data":35,"social_meta":87,"head_meta":89,"extra_data":91,"updated_unix":28},"identifying-intermediate-structures-during-water-and-hydrate-phase-transitions-with-machine-learning-masters-thesis","",{"@graph":36,"@context":86},[37,54,69],{"@type":38,"itemListElement":39},"BreadcrumbList",[40,44,48,51],{"item":41,"name":42,"@type":43,"position":20},"https://docshare.wps.com","Home","ListItem",{"item":45,"name":46,"@type":43,"position":47},"https://docshare.wps.com/document/","Document",2,{"item":49,"name":12,"@type":43,"position":50},"https://docshare.wps.com/document/research-report/",3,{"item":52,"name":13,"@type":43,"position":53},"https://docshare.wps.com/document/identifying-intermediate-structures-during-water-and-hydrate-phase-transitions-with-machine-learning-masters-thesis/127989/",4,{"url":52,"name":13,"@type":55,"author":56,"headline":13,"publisher":58,"fileFormat":61,"inLanguage":23,"description":14,"dateModified":62,"datePublished":63,"encodingFormat":61,"isAccessibleForFree":64,"interactionStatistic":65},"DigitalDocument",{"name":9,"@type":57},"Person",{"url":41,"name":59,"@type":60},"DocShare","Organization","application/pdf","2026-08-23","2026-08-05",true,{"@type":66,"interactionType":67,"userInteractionCount":20},"InteractionCounter",{"@type":68},"ViewAction",{"@type":70,"mainEntity":71},"FAQPage",[72,78,82],{"name":73,"@type":74,"acceptedAnswer":75},"What is the main research question of the thesis?","Question",{"text":76,"@type":77},"Whether a transitional phase and an intermediate structure exist between water and ice (or between water and hydrate) during the phase transition.","Answer",{"name":79,"@type":74,"acceptedAnswer":80},"How does the thesis search for intermediate structures?",{"text":81,"@type":77},"It runs molecular dynamics simulations and uses trajectory data, applying machine learning clustering methods such as DBSCAN and k-means to identify candidate intermediate structures.",{"name":83,"@type":74,"acceptedAnswer":84},"What key intermediate structures were found and how were they validated?",{"text":85,"@type":77},"For the first time, Y-shaped structures formed by water molecules were identified. The most promising candidates were visualized and examined in OVITO to assess their behavior during the MD simulation and classify them as intermediate structures.","https://schema.org",{"og:url":52,"og:type":88,"og:title":13,"og:site_name":59,"og:description":14},"article",{"robots":90,"canonical":52},"index,follow",{"doc_id":7,"site_id":24},{"code":4,"msg":5,"data":93},[94,98,102,106,111,116,121,124,129,132,136],{"id":20,"doc_module":4,"doc_module_name":46,"category_name":95,"show_sort_weight":96,"slug":97},"Story & Novel",90,"story-novel",{"id":47,"doc_module":4,"doc_module_name":46,"category_name":99,"show_sort_weight":100,"slug":101},"Literature",80,"literature",{"id":53,"doc_module":4,"doc_module_name":46,"category_name":103,"show_sort_weight":104,"slug":105},"Exam",70,"exam",{"id":107,"doc_module":4,"doc_module_name":46,"category_name":108,"show_sort_weight":109,"slug":110},5,"Comic",60,"comic",{"id":112,"doc_module":4,"doc_module_name":46,"category_name":113,"show_sort_weight":114,"slug":115},6,"Technology",50,"technology",{"id":117,"doc_module":4,"doc_module_name":46,"category_name":118,"show_sort_weight":119,"slug":120},7,"Healthcare",40,"healthcare",{"id":11,"doc_module":4,"doc_module_name":46,"category_name":12,"show_sort_weight":122,"slug":123},30,"research-report",{"id":125,"doc_module":4,"doc_module_name":46,"category_name":126,"show_sort_weight":127,"slug":128},9,"Religion & Spirituality",20,"religion-spirituality",{"id":127,"doc_module":4,"doc_module_name":46,"category_name":130,"show_sort_weight":127,"slug":131},"World Cup","world-cup",{"id":133,"doc_module":4,"doc_module_name":46,"category_name":134,"show_sort_weight":133,"slug":135},10,"Lifestyle","lifestyle",{"id":137,"doc_module":4,"doc_module_name":46,"category_name":138,"show_sort_weight":107,"slug":139},19,"General","general"]