Modeling aspects of excluded volume and hydrodynamic interactions in dissipative particle dynamics simulations of highly resolved polymer chains in flow fields

Modeling aspects of excluded volume and hydrodynamic interactions in dissipative particle dynamics simulations of highly resolved polymer chains in flow fields | 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 Modeling aspects of excluded volume and hydrodynamic interactions in dissipative particle dynamics simulations of highly resolved polymer chains in flow fields Sanjay Jana, Venkata Siva Krishna, Praphul Kumar, Indranil Saha Dalal This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6394607/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 09 Sep, 2025 Read the published version in Journal of Polymer Research → Version 1 posted 5 You are reading this latest preprint version Abstract Even though the Dissipative Particle Dynamics (DPD) technique has shownits worth in a variety of research areas, it has been rarely used forpolymer dynamics, particularly in dilute and semi-dilute conditions andunder imposed flow fields. For such applications, the most populartechnique has been Brownian dynamics (BD), even though the formulation ofthe same may be complicated for flow in complex geometries, which isstraightforward for DPD. This is partly due to the flexibility of BDsimulations to mimic any dynamic regime for polymer solutions byindependently tuning hydrodynamic interactions (HI) and excluded volume(EV). In this study with highly resolved polymer chains, we reveal thatDPD also offers a similar flexibility and the regimes with respect todominant EV and HI can be selected as conveniently as BD. This flexibilityis achieved by tuning the repulsive interaction parameter of polymer beadsand the spring length. Our results show that the former sets the chainsize (and thus, EV) while the latter can be used to set the HI. Thus, anyrheological regime of certain level of EV and HI can be attained byappropriately tuning only these two parameters, providing a flexibility ofsimilar levels as BD simulations. We further highlight the suitability ofDPD by comparing predictions with equivalent models in BD, for highlyresolved chains in flow fields. For this, we imposed startup uniaxialextensional flows and steady shear flows on the system. Our resultsindicate the consistency of DPD with BD simulations, which is known toagree well with experiments. Finally, we provide a simple analyticalestimate of the level of HI in any DPD simulation, as a function ofrelevant DPD parameters. Polymer dynamics DPD BD Full Text Cite Share Download PDF Status: Published Journal Publication published 09 Sep, 2025 Read the published version in Journal of Polymer Research → Version 1 posted Reviewers agreed at journal 01 May, 2025 Reviewers invited by journal 01 May, 2025 Editor invited by journal 23 Apr, 2025 Editor assigned by journal 15 Apr, 2025 First submitted to journal 14 Apr, 2025 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-6394607","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":450531937,"identity":"bf5aed7e-47c1-4d7c-afa8-df85d6dc2909","order_by":0,"name":"Sanjay Jana","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Sanjay","middleName":"","lastName":"Jana","suffix":""},{"id":450531938,"identity":"a72776d3-45f9-414e-b294-a87fc37f7f06","order_by":1,"name":"Venkata Siva Krishna","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Venkata","middleName":"Siva","lastName":"Krishna","suffix":""},{"id":450531939,"identity":"7f4fd18c-5bc4-44d7-bc03-f0317f6e7c2d","order_by":2,"name":"Praphul Kumar","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Praphul","middleName":"","lastName":"Kumar","suffix":""},{"id":450531940,"identity":"e332df38-febd-4fed-912d-b50c121a2ded","order_by":3,"name":"Indranil Saha Dalal","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAv0lEQVRIiWNgGAWjYBACNgYGAyDFLMfGzMAMEyFOizEbMzORWhigWhIbGKBaCAI+6eZtH378sU7vY+c/bMBQYwcUaSDgMJljxTN729Jz24AOS2A4lgwUOUBAi0SOMQNvw2GwlgMMbEAkkUBYC+OfP4fT2cBa/hGphZmH7XACSEsCYxtRWtKKmWXb0g2BDjM2SOxL5iGoRX5G8mbGN3+s5eX7Dz6W+PDNTk5+BgEtqAComIcU9aNgFIyCUTAKcAAATqwwHMEB5PcAAAAASUVORK5CYII=","orcid":"https://orcid.org/0000-0002-3136-4697","institution":"IIT Kanpur","correspondingAuthor":true,"prefix":"","firstName":"Indranil","middleName":"Saha","lastName":"Dalal","suffix":""}],"badges":[],"createdAt":"2025-04-07 13:09:10","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6394607/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6394607/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s10965-025-04562-2","type":"published","date":"2025-09-09T15:56:57+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":91358982,"identity":"944fc319-f4f5-4c07-be4a-67f386b1bada","added_by":"auto","created_at":"2025-09-15 16:03:01","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":3179612,"visible":true,"origin":"","legend":"","description":"","filename":"JPOLD2500519reviewer.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6394607/v1_covered_bbfb985c-75f4-4c17-878e-03ffde5667fa.pdf"}],"financialInterests":"","formattedTitle":"Modeling aspects of excluded volume and hydrodynamic interactions in dissipative particle dynamics simulations of highly resolved polymer chains in flow fields","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":true,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-polymer-research","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jpol","sideBox":"Learn more about [Journal of Polymer Research](https://www.springer.com/journal/10965)","snPcode":"10965","submissionUrl":"https://www.editorialmanager.com/jpol/","title":"Journal of Polymer Research","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Polymer dynamics, DPD, BD","lastPublishedDoi":"10.21203/rs.3.rs-6394607/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6394607/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eEven though the Dissipative Particle Dynamics (DPD) technique has shownits worth in a variety of research areas, it has been rarely used forpolymer dynamics, particularly in dilute and semi-dilute conditions andunder imposed flow fields. 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