HgCl 2 /ϵ: A New Force Field for Solid and Aqueous Solution A Molecular Dynamics Study

HgCl 2 /ϵ: A New Force Field for Solid and Aqueous Solution A Molecular Dynamics Study | 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 Research Article HgCl 2 /ϵ: A New Force Field for Solid and Aqueous Solution A Molecular Dynamics Study Raúl Fuentes-Azcatl, Martha A. Palomino-Ovando This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7093271/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract A new force eld for divalent mercury Hg 2+ was developed through a systematic parametrisation,adjusted to reproduce the crystalline density of mercury(II) chloride (HgCl 2) in its solid state. The model was calibrated by reproducing the experimental density of (HgCl 2) under ambient pressure (1 bar) across a range of temperatures, thereby ensuring an accurate representation of its thermodynamic behaviour in the condensed phase. To evaluate the transferability and robustness of the developed force eld beyond the pure compound, we conducted molecular simulations of binary aqueous systems employing the TIP4P/ϵ water model. This framework enabled an in-depth characterisation of the mixture's structural and dynamical properties across a spectrum of concentrations, including those beneath the solubility threshold. The results yield highly congruent values with minimal deviation, particularly in terms of solution density and ionic dif-fusivities. Furthermore, we provide estimations of the static dielectric constant of the 1 mixture, thereby reinforcing the validity and predictive delity of the parametrised model. Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted 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. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-7093271","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":485069388,"identity":"1174f5ea-fe0c-41d8-917b-df334d1f38fb","order_by":0,"name":"Raúl Fuentes-Azcatl","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/klEQVRIiWNgGAWjYDAC5gMQmp94LWwJQAKIJRtI1mJwgFgd5m08ho8Lf9jYGx8/fOxzRYUNg8Hx5gfMPDXbGHRnJGDVInOMx9h4RkJa4rYzackzz5xJY5DsOWbAzHPsNoPZGewWS8j3mEnzJBxOMLvBY8zY2HaYgV8ih4GZhw2o5Th270mw8Zj/5kn4b288A6Tl32EGNrCWf0Ath7H7BajFjJkn4QDjBgmQlgaoLbxt+GxhK5bmSUtOnAH0C2PDsTQekF8Ozu27zYPTL2zMGz/z2NjZ87cfPszYUGMjBwyxhw/efLstZ3YDe4hhAB4QcQDGGAWjYBSMglFAHgAA1ctSunXwjTsAAAAASUVORK5CYII=","orcid":"","institution":"Benemérita Universidad Autónoma de Puebla","correspondingAuthor":true,"prefix":"","firstName":"Raúl","middleName":"","lastName":"Fuentes-Azcatl","suffix":""},{"id":485069389,"identity":"c254bbc1-aaea-4cd5-a2a3-f49744677e10","order_by":1,"name":"Martha A. Palomino-Ovando","email":"","orcid":"","institution":"Benemérita Universidad Autónoma de Puebla","correspondingAuthor":false,"prefix":"","firstName":"Martha","middleName":"A.","lastName":"Palomino-Ovando","suffix":""}],"badges":[],"createdAt":"2025-07-10 12:53:32","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7093271/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7093271/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":91815135,"identity":"c9b28cec-d150-4389-ab7e-a61f8bddc162","added_by":"auto","created_at":"2025-09-22 06:23:40","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":529218,"visible":true,"origin":"","legend":"","description":"","filename":"HgCl2.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7093271/v1_covered_265de101-5cf5-452a-aba6-c864c6428261.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"HgCl 2 /ϵ: A New Force Field for Solid and Aqueous Solution A Molecular Dynamics Study","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-7093271/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7093271/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eA new force eld for divalent mercury Hg 2+ was developed through a systematic parametrisation,adjusted to reproduce the crystalline density of mercury(II) chloride (HgCl 2) in its solid state. The model was calibrated by reproducing the experimental density of (HgCl 2) under ambient pressure (1 bar) across a range of temperatures, thereby ensuring an accurate representation of its thermodynamic behaviour in the condensed phase.\u0026nbsp;\u003c/p\u003e\n\u003cp\u003eTo evaluate the transferability and robustness of the developed force eld beyond the pure compound, we conducted molecular simulations of binary aqueous systems employing the TIP4P/ϵ water model. This framework enabled an in-depth characterisation of the mixture's structural and dynamical properties across a spectrum of concentrations, including those beneath the solubility threshold. The results yield highly congruent values with minimal deviation, particularly in terms of solution density and ionic dif-fusivities. Furthermore, we provide estimations of the static dielectric constant of the 1 mixture, thereby reinforcing the validity and predictive delity of the parametrised model.\u003c/p\u003e","manuscriptTitle":"HgCl 2 /ϵ: A New Force Field for Solid and Aqueous Solution A Molecular Dynamics Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-08-11 07:30:06","doi":"10.21203/rs.3.rs-7093271/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"83580447-d789-4505-bdd3-ba248cb63240","owner":[],"postedDate":"August 11th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-10-13T06:38:17+00:00","versionOfRecord":[],"versionCreatedAt":"2025-08-11 07:30:06","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7093271","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7093271","identity":"rs-7093271","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}