Aggregation Organic Molecule as a Nanocluster in Mixture Solvents

Aggregation Organic Molecule as a Nanocluster in Mixture Solvents | 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Article Aggregation Organic Molecule as a Nanocluster in Mixture Solvents Farid Taherkhani This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6494071/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 Density functional theory (DFT) has been employed to parameterize the point charge distribution in Organic Molecule in fossil fuel (Asphaltene) structures for studying cluster-cluster aggregation in a mixture of Toluene and Dimethyl sulfoxide (DMSO) solvents. To explore the self-diffusion coefficient of the colloidal Asphaltene aggregates in DMSO and Toluene solvents, molecular dynamics simulations were performed using the DFT-based potential parametrization in conjunction with the OPLS force field. Results of diffusion regime regarding Asphaltene core in mixture mentioned solvents based on DFT potential parametrization and OPLS potential show one subdiffusive motion. Furthermore, the density of Asphaltene molecules, as determined by molecular dynamics simulations using the DFT-based potential parametrization, is consistent with available experimental data. The results of the molecular dynamics simulations, employing the DFT potential parametrization, indicate that the size of the Asphaltene nanoclusters in the mixture solvent is approximately 2.7 nm, in agreement with experimental findings. Aggregation Organic Molecule Diffusion Regime DMSO and Toluene Solvents DFT Potential Parametrization Full Text Supplementary Files SupportingInformationSubmit.docx 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-6494071","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":449917001,"identity":"143433c0-6c3f-4618-b4bf-3cdd62551166","order_by":0,"name":"Farid Taherkhani","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEElEQVRIiWNgGAWjYBAC9gYGhgM8DAwJDAxsbEC+hBxI9MADPFp4DoC0JCC0GIO1JBDQwoCkhSGxAUTi1cJ+9uGBtz/s8vilj6U9+LnDIn1+2OGHQFvs5HQbcGjhSTc4OCchuViyL+24Ye8ZidyNt9MMgFqSjc0OYNdiz5DGcJgngTlxwxn2NgneNqCW2QkgLQcSt+HQwsP/DKSlPnE/UIvk3zaJdMPZ6R/wa5EA23I4cQMP2zFpoC0J8tI5BGyReMZwcE7a8cQZZ9jSpGXbJAw3SOcUHEgwwO0XHv405g9vbKoT+3vYzCTfttXJy89O3/zhQ4WdHC4tmMAArNKAWOUgIN9AiupRMApGwSgYCQAARhZgVLQsJqUAAAAASUVORK5CYII=","orcid":"https://orcid.org/0000-0003-2433-4964","institution":"BTU Cottbus: Brandenburgische Technische Universitat Cottbus-Senftenberg","correspondingAuthor":true,"prefix":"","firstName":"Farid","middleName":"","lastName":"Taherkhani","suffix":""}],"badges":[],"createdAt":"2025-04-21 08:27:58","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6494071/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6494071/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":85155677,"identity":"b437984e-a629-4682-9ce6-62d894d3efbe","added_by":"auto","created_at":"2025-06-22 19:30:42","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1404840,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6494071/v1_covered_c541ffea-b73a-48b5-b269-453b3c8aeb01.pdf"},{"id":82001028,"identity":"20145c1f-8215-46a1-acab-5a682e8018d1","added_by":"auto","created_at":"2025-05-05 19:40:01","extension":"docx","order_by":4,"title":"","display":"","copyAsset":false,"role":"supplement","size":2939758,"visible":true,"origin":"","legend":"","description":"","filename":"SupportingInformationSubmit.docx","url":"https://assets-eu.researchsquare.com/files/rs-6494071/v1/cedbf1a78976470405b63974.docx"}],"financialInterests":"","formattedTitle":"Aggregation Organic Molecule as a Nanocluster in Mixture Solvents","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":"Aggregation Organic Molecule, Diffusion Regime, DMSO and Toluene Solvents, DFT Potential Parametrization","lastPublishedDoi":"10.21203/rs.3.rs-6494071/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6494071/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eDensity functional theory (DFT) has been employed to parameterize the point charge distribution in Organic Molecule in fossil fuel (Asphaltene) structures for studying cluster-cluster aggregation in a mixture of Toluene and Dimethyl sulfoxide (DMSO) solvents. To explore the self-diffusion coefficient of the colloidal Asphaltene aggregates in DMSO and Toluene solvents, molecular dynamics simulations were performed using the DFT-based potential parametrization in conjunction with the OPLS force field. Results of diffusion regime regarding Asphaltene core in mixture mentioned solvents based on DFT potential parametrization and OPLS potential show one subdiffusive motion. Furthermore, the density of Asphaltene molecules, as determined by molecular dynamics simulations using the DFT-based potential parametrization, is consistent with available experimental data. 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