[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-128651-en":3,"doc-seo-128651-105":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},128651,962084925782,"Ava Thompson","https://ap-avatar.wpscdn.com/davatar_9964176cb1d06d4a9deccf72a44ae3dc",8,"Research & Report","A chemical bond-based machine learning model for dipole moment - Application to dielectric properties of liquid methanol and ethanol","A versatile machine-learning framework is proposed to predict dipole moments in molecular liquids by assigning Wannier centers to individual chemical bonds and training neural networks for bond-level Wannier-center predictions. For liquid methanol and ethanol, the predicted dipole moments for diverse configurations match DFT results closely. Dielectric properties are explained through strong enhancement of dipole moment and dielectric constant driven by local intermolecular interactions that polarize Wannier centers. Calculated dielectric spectra reproduce experimental absorption quantitatively from terahertz to infrared ranges, and THz origins are linked to translational and librational motions, supporting broad applicability to other molecular liquids.","arXiv :2407 .08390v1 [ cond-mat .mtrl-sci ] 11 Jul 2024  \nA chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol  \nTomohito Amano, 1 Tamio Yamazaki,2 and Shinji Tsuneyuki 1  \n1 Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan  \n2 JSR-UTokyo Collaboration Hub, CURIE, JSR Corporation,  \n1-9-2, Higashi-Shinbashi, Minato-ku, Tokyo 105-8640, Japan  \n(Dated: July 12, 2024)  \nWe introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and create neural network models that predict the Wannier centers for each chemical bond. Application to liquid methanol and ethanol shows that our neural network models successfully predict the dipole moment of various liquid configurations in close agreement with DFT calculations. We show that the dipole moment and dielectric constant in the liquids are greatly enhanced by the polarization of Wannier centers due to local intermolecular interactions. The calculated dielectric spectra agree well with experiments quantitatively over terahertz (THz) to infrared regions. Furthermore, we investigate the physical origin of THz absorption spectra of methanol, confirming the importance of translational and librational motions. Our method is applicable to other molecular liquids and can be widely used to study their dielectric properties.  \nI. INTRODUCTION  \nDielectric properties represent the interaction between electric fields and materials. Optical spectroscopy is a widely used technique to study the structure and dynamics of bulk systems. Simulation of the dielectric properties of materials with strong intermolecular interactions, such as liquid alcohols, is essential for interpreting experimental spectra.  \nAnalyzing how polarization occurs is the key to comprehending the dielectric properties of liquid alcohol. In the liquid phase, the electric field generated by the surrounding molecules distorts the electronic cloud, resulting in different polarization features from the gas phase. Hydrogen bonding is an important intermolecular interaction appearing in polar molecules. Alcohol molecules, consisting of both polar hydroxyl and non-polar alkyl groups, can accept two hydrogen bonds (H-bonds) and only donate one H-bond, unlike water molecules that can donate two H-bonds. This difference leads to the distinct hydrogen bonding in alcohols compared to water [1, 2], thus resulting in the unique dielectric properties of alcohols. The dielectric constant at 300K reaches 78 for water, while it is only 33 for methanol [3] . In the region below 1000cm −1 (THz region), which is dominated by the intermolecular modes, the dielectric absorption of water has a translational (H-bond stretching) peak around 200cm −1 and a libration peak around 600cm −1 [4] . Although methanol also has a libration peak around 700cm −1 [5–8], its lower frequency spectrum is more complex than that of water. THz spectroscopy experiments [9–12] pointed out three major peaks at around 60, 120, and 270cm −1 using the Lorentzian fitting, with the 120cm −1 one being the largest. The 270cm −1 peak is broad and is thought to originate from intermolecular motions [5] . H-bond fluctuations, observed in the similar frequency region in experiments [1, 13], are likely asso-  \nciated with these modes. However, the origins of these peaks are not yet fully understood.  \nAfter Rahman [14] introduced the classical molecular dynamics (CMD) method in 1964, the dielectric function of a system can be calculated from the dipole autocorrelation function along CMD trajectories based on the linear response theory [15] . The dipole moment M is calculated by assigning an empirical charge qi to the atom ri as M = Pi qi ri. Despite the rather simple description of dipole moments, CMD has be","cbCaihfNbeAirUET","https://ap.wps.com/l/cbCaihfNbeAirUET","pdf",8263721,1,16,"English","en",105,"# Introduction\n## Dielectric properties and spectroscopy in liquid alcohols\n## Classical and ab initio approaches to dielectric functions\n## Polarization theory and Wannier-center representation\n## Motivation and objectives of the proposed model","[{\"question\":\"How does the proposed model connect chemical bonds to dipole moments?\",\"answer\":\"It attributes the center of mass of Wannier functions (Wannier centers) to each chemical bond, then trains neural networks to predict those bond-level Wannier centers, enabling dipole-moment prediction.\"},{\"question\":\"Why do local intermolecular interactions matter for dielectric enhancement?\",\"answer\":\"The dielectric constant and dipole moment are greatly enhanced because Wannier centers become polarized by local intermolecular interactions in the liquid phase.\"},{\"question\":\"What physical motions explain the THz absorption spectra of methanol?\",\"answer\":\"The work investigates THz absorption origins and confirms the importance of translational and librational motions.\"}]","A chemical bond-based machine learning model for dipole moment - Application to dielectric properties of liquid methanol and ethanol | PDF",1786002316,40,{"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},"a-chemical-bond-based-machine-learning-model-for-dipole-moment-application-to-dielectric-properties-of-liquid-methanol-and-ethanol","",{"@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/a-chemical-bond-based-machine-learning-model-for-dipole-moment-application-to-dielectric-properties-of-liquid-methanol-and-ethanol/128651/",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","2026-08-06",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},"How does the proposed model connect chemical bonds to dipole moments?","Question",{"text":76,"@type":77},"It attributes the center of mass of Wannier functions (Wannier centers) to each chemical bond, then trains neural networks to predict those bond-level Wannier centers, enabling dipole-moment prediction.","Answer",{"name":79,"@type":74,"acceptedAnswer":80},"Why do local intermolecular interactions matter for dielectric enhancement?",{"text":81,"@type":77},"The dielectric constant and dipole moment are greatly enhanced because Wannier centers become polarized by local intermolecular interactions in the liquid phase.",{"name":83,"@type":74,"acceptedAnswer":84},"What physical motions explain the THz absorption spectra of methanol?",{"text":85,"@type":77},"The work investigates THz absorption origins and confirms the importance of translational and librational motions.","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},[94,98,102,106,111,116,120,123,128,131,135],{"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":29,"slug":119},7,"Healthcare","healthcare",{"id":11,"doc_module":4,"doc_module_name":46,"category_name":12,"show_sort_weight":121,"slug":122},30,"research-report",{"id":124,"doc_module":4,"doc_module_name":46,"category_name":125,"show_sort_weight":126,"slug":127},9,"Religion & Spirituality",20,"religion-spirituality",{"id":126,"doc_module":4,"doc_module_name":46,"category_name":129,"show_sort_weight":126,"slug":130},"World Cup","world-cup",{"id":132,"doc_module":4,"doc_module_name":46,"category_name":133,"show_sort_weight":132,"slug":134},10,"Lifestyle","lifestyle",{"id":136,"doc_module":4,"doc_module_name":46,"category_name":137,"show_sort_weight":107,"slug":138},19,"General","general"]