Configurational Entropy and Adam-Gibbs Relation for Quantum Liquids

Configurational Entropy and Adam-Gibbs Relation for Quantum Liquids | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Configurational Entropy and Adam-Gibbs Relation for Quantum Liquids Yang Zhou, Ali Eltareb, Nicolas Giovambattista, Gustavo lopez This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6422715/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted You are reading this latest preprint version Abstract As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can be affected by nuclear quantum effects (due to quantum fluctuations/atoms delocalization). In this work, we apply the potential energy landscape (PEL) formalism and path-integral computer simulations to study the low-temperature behavior of a Lennard-Jones binary mixture (LJBM) that obeys quantum mechanics. We show that, as for the case of classical liquids, (i) a configurational entropy $S_{IS}$ can be defined, and (ii) the Adam-Gibbs equation, which relates the diffusion coefficient of a liquid and its $S_{IS}$, holds for the studied quantum LJBM. Overall, our work shows that one theoretical approach, the PEL formalism, can be used to describe low-temperature liquids close to their glass transition, independently of whether the system obeys classical or quantum mechanics. Physical sciences/Chemistry/Theoretical chemistry/Quantum chemistry Physical sciences/Physics/Statistical physics, thermodynamics and nonlinear dynamics/Thermodynamics Physical sciences/Materials science/Soft materials/Glasses Physical sciences/Physics/Chemical physics Full Text Additional Declarations There is NO Competing Interest. Supplementary Files SI.pdf Supplementary Information Cite Share Download PDF Status: Under Review Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-6422715","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":449088613,"identity":"3a0f8ffc-396a-4fed-b82c-ec83ab9f6b46","order_by":0,"name":"Yang Zhou","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA2klEQVRIiWNgGAWjYDACCSBOqLCp5wdxEgqI1fLgTFqCZANIiwGRWhgfth1OMDgA4hGjxVy6/ZlEYtvhPOPzqxM/PDBgkOcXO4Bfi+WcA2kSCefSi81uvN0sAXSY4czZCfi1GNxIOCaRUGbNuO3G2Q0gLQkGtwlqSWyTSGBjZtw84+zmH0RqSWaTSGhzTtzA37uNSFvuHGO2SDiTZixxg3ebRYKBBBF+ud3+8OaPChs5/v6zm0EMeX5pAlqAgEUCTEmAVUoQVA4CzB/AFP8BolSPglEwCkbBCAQA4GFKH9rz+acAAAAASUVORK5CYII=","orcid":"https://orcid.org/0000-0002-0142-1507","institution":"The Graduate Center, City University of New York","correspondingAuthor":true,"prefix":"","firstName":"Yang","middleName":"","lastName":"Zhou","suffix":""},{"id":449088614,"identity":"de7bb046-3a1a-4408-9ce7-481f92b2cb1d","order_by":1,"name":"Ali Eltareb","email":"","orcid":"","institution":"The City University of New York","correspondingAuthor":false,"prefix":"","firstName":"Ali","middleName":"","lastName":"Eltareb","suffix":""},{"id":449088615,"identity":"c0921690-5af5-48fb-89da-0e2cf7fe2a7c","order_by":2,"name":"Nicolas Giovambattista","email":"","orcid":"https://orcid.org/0000-0003-1149-0693","institution":"Brooklyn College of the City University of New York","correspondingAuthor":false,"prefix":"","firstName":"Nicolas","middleName":"","lastName":"Giovambattista","suffix":""},{"id":449088616,"identity":"2f4ba75f-aa5a-4f59-88d8-ec6fc7f8c771","order_by":3,"name":"Gustavo lopez","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Gustavo","middleName":"","lastName":"lopez","suffix":""}],"badges":[],"createdAt":"2025-04-10 19:05:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6422715/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6422715/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":82219157,"identity":"a1bd3bd6-fbf4-416d-8ea5-c77ac047cd2d","added_by":"auto","created_at":"2025-05-08 01:39:25","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":715007,"visible":true,"origin":"","legend":"Article File","description":"","filename":"main.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6422715/v1_covered_d1acb7c4-74a4-4373-a64e-9ae33fe07077.pdf"},{"id":82218757,"identity":"d3d3d455-ba53-46ae-8378-b03175841f8b","added_by":"auto","created_at":"2025-05-08 01:31:23","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":533760,"visible":true,"origin":"","legend":"Supplementary Information","description":"","filename":"SI.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6422715/v1/705fa86159e6fc604fe24346.pdf"}],"financialInterests":"There is \u003cb\u003eNO\u003c/b\u003e Competing Interest.","formattedTitle":"Configurational Entropy and Adam-Gibbs Relation for Quantum Liquids","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"nature-portfolio","isNatureJournal":true,"hasQc":false,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"","title":"Nature Portfolio","twitterHandle":"","acdcEnabled":false,"dfaEnabled":false,"editorialSystem":"ejp","reportingPortfolio":"","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-6422715/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6422715/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can be affected by nuclear quantum effects (due to quantum fluctuations/atoms delocalization). In this work, we apply the potential energy landscape (PEL) formalism and path-integral computer simulations to study the low-temperature behavior of a Lennard-Jones binary mixture (LJBM) that obeys quantum mechanics. We show that, as for the case of classical liquids, (i) a configurational entropy $S_{IS}$ can be defined, and (ii) the Adam-Gibbs equation, which relates the diffusion coefficient of a liquid and its $S_{IS}$, holds for the studied quantum LJBM. 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