Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation study

Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation 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 Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation study Rafaela Eliasquevici, Kalil Bernardino This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3874437/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 11 Mar, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 7 You are reading this latest preprint version Abstract Context Choline-based surfactants are interesting both from the practical point of view to obtaining environmental-friendly surfactants as well as from the theoretical side since the interactions between the choline and surfactants can help to understand self-assembly phenomena in deep eutectic solvents. Although no significant change was noticed in the micelle size and shape due to the exchange of the sodium counterion by choline in our simulations, the adsorption of the choline cation over the micelle surface is stronger than the adsorption of the sodium, which leads to a reduction of the exposed surface area of the micelle and remarkable effects over the electrostatic potential. The choline neutralizes the surface charge of the surfactant better than sodium, however, this is partially compensated by a stronger water orientation around SDS micelle. The balance between the contributions from the surfactant, the counterion and water to the electrostatic potential leads to a complex pattern with alternate regions of positive and negative potential at the micelle/water interface which can be important to the incorporation of other charged species at the micelle surface as well as for the interaction between micelles in solution. Methods To evaluate the effects of the counterion substitution, micelles of sodium dodecyl sulfate (SDS) and choline dodecyl sulfate (ChDS) were studied and compared by means of molecular dynamics simulations in aqueous solution. In both cases, the simulations started from pre-assembled micelles with 60 dodecyl sulfate ions and 240 ns simulations were performed at NPT ensemble at T = 323.15 K and P = 1 bar using the Gromacs software with the OPLS-AA force field to describe dodecyl-sulfate and choline, Åqvist parameters for sodium and SPC model for water molecules. Full Text Additional Declarations No competing interests reported. Supplementary Files SICounterionadsorptionandelectrostaticpotentialinsodiumandcholinedodecylsulfatemicelles.pdf Cite Share Download PDF Status: Published Journal Publication published 11 Mar, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 05 Feb, 2024 Reviews received at journal 01 Feb, 2024 Reviewers agreed at journal 28 Jan, 2024 Reviewers invited by journal 28 Jan, 2024 Editor assigned by journal 19 Jan, 2024 Submission checks completed at journal 18 Jan, 2024 First submitted to journal 17 Jan, 2024 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-3874437","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":268020762,"identity":"36d3d6f9-1915-4b90-8c54-b41dd05eba3d","order_by":0,"name":"Rafaela Eliasquevici","email":"","orcid":"","institution":"Universidade Federal de São Carlos","correspondingAuthor":false,"prefix":"","firstName":"Rafaela","middleName":"","lastName":"Eliasquevici","suffix":""},{"id":268020763,"identity":"4cea66c9-9999-45a6-af0b-0e1e7cf1f1b5","order_by":1,"name":"Kalil Bernardino","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAvElEQVRIiWNgGAWjYBACCQbmhgMPG2wY2BvA/APEaGFsOJDYkMbAc4AULQyJDYdJ0CLZfrDxQOKO84k9/Icffq5guJNPUIs0TyLQYWduJ/ZIpBlLnmF4ZtlASIscA0hL2+3E/RI8DJINDIcNCNoix/8QpOUc0GFnmH8SpUVaAmzLgcQehhw24myRnAGy5UyyMdAvZpYNBs8Ia5E4n3z4w8cddrLAEHt8s6HiDmEtaIBkDaNgFIyCUTAKsAIAFi9FG/VlVMMAAAAASUVORK5CYII=","orcid":"","institution":"Universidade Federal de São Carlos","correspondingAuthor":true,"prefix":"","firstName":"Kalil","middleName":"","lastName":"Bernardino","suffix":""}],"badges":[],"createdAt":"2024-01-18 03:00:50","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3874437/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3874437/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-024-05897-1","type":"published","date":"2024-03-11T15:00:58+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":52907152,"identity":"184eea7b-1d9c-4a03-8b70-03799d331eb2","added_by":"auto","created_at":"2024-03-18 15:10:50","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":793884,"visible":true,"origin":"","legend":"","description":"","filename":"ManuscriptChDSandSDS.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3874437/v1_covered_1443f5c4-db73-48cc-b3c1-1d8df5f9b572.pdf"},{"id":49985735,"identity":"12fd9bec-57c4-4f40-b728-f6bb4ff794f3","added_by":"auto","created_at":"2024-01-22 17:04:06","extension":"pdf","order_by":2,"title":"","display":"","copyAsset":false,"role":"supplement","size":270223,"visible":true,"origin":"","legend":"","description":"","filename":"SICounterionadsorptionandelectrostaticpotentialinsodiumandcholinedodecylsulfatemicelles.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3874437/v1/03612e1169bdf714926c1f53.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation study","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":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-3874437/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3874437/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003e\u003cstrong\u003eContext \u003c/strong\u003eCholine-based surfactants are interesting both from the practical point of view to obtaining environmental-friendly surfactants as well as from the theoretical side since the interactions between the choline and surfactants can help to understand self-assembly phenomena in deep eutectic solvents. Although no significant change was noticed in the micelle size and shape due to the exchange of the sodium counterion by choline in our simulations, the adsorption of the choline cation over the micelle surface is stronger than the adsorption of the sodium, which leads to a reduction of the exposed surface area of the micelle and remarkable effects over the electrostatic potential. The choline neutralizes the surface charge of the surfactant better than sodium, however, this is partially compensated by a stronger water orientation around SDS micelle. The balance between the contributions from the surfactant, the counterion and water to the electrostatic potential leads to a complex pattern with alternate regions of positive and negative potential at the micelle/water interface which can be important to the incorporation of other charged species at the micelle surface as well as for the interaction between micelles in solution.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eMethods \u003c/strong\u003eTo evaluate the effects of the counterion substitution, micelles of sodium dodecyl sulfate (SDS) and choline dodecyl sulfate (ChDS) were studied and compared by means of molecular dynamics simulations in aqueous solution. In both cases, the simulations started from pre-assembled micelles with 60 dodecyl sulfate ions and 240 ns simulations were performed at NPT ensemble at T = 323.15 K and P = 1 bar using the Gromacs software with the OPLS-AA force field to describe dodecyl-sulfate and choline, Åqvist parameters for sodium and SPC model for water molecules.\u003c/p\u003e","manuscriptTitle":"Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-01-22 17:04:01","doi":"10.21203/rs.3.rs-3874437/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-02-05T11:43:07+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-02-01T15:17:53+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"defa0130-1abe-4e18-adff-b1d3ad1348f5","date":"2024-01-29T02:07:19+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-01-29T00:07:07+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-01-19T09:53:39+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-01-19T00:52:52+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2024-01-18T02:53:13+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"66fdd8f0-1a83-4cc4-98f6-2a76cb559a42","owner":[],"postedDate":"January 22nd, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2024-03-18T15:03:54+00:00","versionOfRecord":{"articleIdentity":"rs-3874437","link":"https://doi.org/10.1007/s00894-024-05897-1","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2024-03-11 15:00:58","publishedOnDateReadable":"March 11th, 2024"},"versionCreatedAt":"2024-01-22 17:04:01","video":"","vorDoi":"10.1007/s00894-024-05897-1","vorDoiUrl":"https://doi.org/10.1007/s00894-024-05897-1","workflowStages":[]},"version":"v1","identity":"rs-3874437","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-3874437","identity":"rs-3874437","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}