Revealing the Behavior of Asphaltene at the Oil/Water Interface: Influence of Resins

Revealing the Behavior of Asphaltene at the Oil/Water Interface: Influence of Resins | 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 Revealing the Behavior of Asphaltene at the Oil/Water Interface: Influence of Resins Fengfeng Gao This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8592643/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 7 You are reading this latest preprint version Abstract In this study, molecular dynamics (MD) simulation is employed to investigate the influence of resins on the behavior of asphaltenes at the oil-water interface, with simulations conducted to capture the dynamic interfacial behavior over a sufficient timescale. It is found that different asphaltene molecules exhibit distinct distribution patterns at the interface, which is closely related to their hydrophilicity. Specifically, asphaltene 1 has a solvation free energy of -10.36 kJ/mol, with its hydrophilic groups accounting for 38.7% of solvent-accessible surface area. In contrast, asphaltene 2 has a solvation free energy of -8.44 kJ/mol, and its hydrophilic groups account for 19.7%. Thus, asphaltene 1 is more hydrophilic than asphaltene 2. Correspondingly, asphaltene 1 tends to lie horizontally at the interface and forms more H-bonds with water molecules, whereas asphaltene 2 inserts obliquely into the interface at 60°. The presence of resins significantly regulates the aggregation behavior of asphaltenes. When resins are present, asphaltenes tend to aggregate loosely and exhibit a higher diffusion coefficient [(0.2071 ± 0.0797)×10 − 5 cm 2 /s] than that in the resin-free system [(0.1539 ± 0.0111)×10 − 5 cm 2 /s]. Resins make asphaltene more inclined to accumulate at the oil-water interface. Moreover, interactions between different resins and asphaltenes vary notably. Resin 5 and resin 6, due to containing heteroatom sulfur, have a stronger binding ability with asphaltenes compared to resins 1–4. The interaction energy between resin 5 and asphaltenes 2 is -1379.66 kJ/mol, indicating a stronger interaction compared to that between resin 6 and asphaltenes 2 (-809.02 kJ/mol). Consequently, resin 5 and asphaltene 2 form a more stable face-to-face stacking structure, whereas resin 6 forms an unstable T-shaped stacking structure with asphaltenes. Asphaltene Resin Oil-water interface Molecular simulation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 06 Apr, 2026 Reviews received at journal 03 Apr, 2026 Reviewers agreed at journal 17 Mar, 2026 Reviewers invited by journal 11 Mar, 2026 Editor assigned by journal 16 Jan, 2026 Submission checks completed at journal 16 Jan, 2026 First submitted to journal 13 Jan, 2026 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-8592643","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":604496906,"identity":"3f176a98-c69e-44ed-8b7b-d5add740fa29","order_by":0,"name":"Fengfeng Gao","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAwUlEQVRIiWNgGAWjYBACNmb2gw8kKhgSwDweYrTwsfMkG1icIUWLHD+DmUBlGyla2JgZ0hhuzqvLM5dIYHzwto1B3pywFsZjD2duYyu2nJHAbDi3jcFwZwNhW9KNJbfxJG64kcAmzQt0ocEBwlrMpP/OkQBpYf9NtBYJyQYDsC3MRGoBBrLEsYRiy56HzZJzzkkYbiCkRb7/ODAqa4Ahxp588MObMht5grbAgQEDYwOQkiBWPVjLKBgFo2AUjAIcAADm3TjrZXhZJAAAAABJRU5ErkJggg==","orcid":"","institution":"Zibo Polytechnic University","correspondingAuthor":true,"prefix":"","firstName":"Fengfeng","middleName":"","lastName":"Gao","suffix":""}],"badges":[],"createdAt":"2026-01-13 13:38:28","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8592643/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8592643/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":104700867,"identity":"46b9d9dc-d549-45e3-8801-8a82139bf9ec","added_by":"auto","created_at":"2026-03-16 08:29:38","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1437887,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8592643/v1_covered_69583d39-66e7-4be5-a741-6bffc84a2b53.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Revealing the Behavior of Asphaltene at the Oil/Water Interface: Influence of Resins","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"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":"theoretical-chemistry-accounts","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"tcac","sideBox":"Learn more about [Theoretical Chemistry Accounts](http://link.springer.com/journal/214)","snPcode":"214","submissionUrl":"https://submission.nature.com/new-submission/214/3","title":"Theoretical Chemistry Accounts","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Asphaltene, Resin, Oil-water interface, Molecular simulation","lastPublishedDoi":"10.21203/rs.3.rs-8592643/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8592643/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this study, molecular dynamics (MD) simulation is employed to investigate the influence of resins on the behavior of asphaltenes at the oil-water interface, with simulations conducted to capture the dynamic interfacial behavior over a sufficient timescale. It is found that different asphaltene molecules exhibit distinct distribution patterns at the interface, which is closely related to their hydrophilicity. Specifically, asphaltene 1 has a solvation free energy of -10.36 kJ/mol, with its hydrophilic groups accounting for 38.7% of solvent-accessible surface area. In contrast, asphaltene 2 has a solvation free energy of -8.44 kJ/mol, and its hydrophilic groups account for 19.7%. Thus, asphaltene 1 is more hydrophilic than asphaltene 2. Correspondingly, asphaltene 1 tends to lie horizontally at the interface and forms more H-bonds with water molecules, whereas asphaltene 2 inserts obliquely into the interface at 60\u0026deg;. The presence of resins significantly regulates the aggregation behavior of asphaltenes. When resins are present, asphaltenes tend to aggregate loosely and exhibit a higher diffusion coefficient [(0.2071\u0026thinsp;\u0026plusmn;\u0026thinsp;0.0797)\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e cm\u003csup\u003e2\u003c/sup\u003e/s] than that in the resin-free system [(0.1539\u0026thinsp;\u0026plusmn;\u0026thinsp;0.0111)\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e cm\u003csup\u003e2\u003c/sup\u003e/s]. Resins make asphaltene more inclined to accumulate at the oil-water interface. Moreover, interactions between different resins and asphaltenes vary notably. Resin 5 and resin 6, due to containing heteroatom sulfur, have a stronger binding ability with asphaltenes compared to resins 1\u0026ndash;4. The interaction energy between resin 5 and asphaltenes 2 is -1379.66 kJ/mol, indicating a stronger interaction compared to that between resin 6 and asphaltenes 2 (-809.02 kJ/mol). Consequently, resin 5 and asphaltene 2 form a more stable face-to-face stacking structure, whereas resin 6 forms an unstable T-shaped stacking structure with asphaltenes.\u003c/p\u003e","manuscriptTitle":"Revealing the Behavior of Asphaltene at the Oil/Water Interface: Influence of Resins","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-03-16 08:27:40","doi":"10.21203/rs.3.rs-8592643/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2026-04-06T13:36:42+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-04-03T23:57:45+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"285825574588807260312403119642521930775","date":"2026-03-18T01:28:42+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2026-03-11T13:40:22+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-01-16T16:31:14+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-01-16T16:30:53+00:00","index":"","fulltext":""},{"type":"submitted","content":"Theoretical Chemistry Accounts","date":"2026-01-13T13:25:32+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"theoretical-chemistry-accounts","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"tcac","sideBox":"Learn more about [Theoretical Chemistry Accounts](http://link.springer.com/journal/214)","snPcode":"214","submissionUrl":"https://submission.nature.com/new-submission/214/3","title":"Theoretical Chemistry Accounts","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"fa8ce3f7-1e57-4394-9855-901fadc6c9cb","owner":[],"postedDate":"March 16th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2026-05-08T10:39:34+00:00","versionOfRecord":[],"versionCreatedAt":"2026-03-16 08:27:40","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8592643","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8592643","identity":"rs-8592643","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}