Atomistic molecular dynamic simulations of polyethylene glycol monododecanoate in water, methanol, ethanol, and 2-propanol

Atomistic molecular dynamic simulations of polyethylene glycol monododecanoate in water, methanol, ethanol, and 2-propanol | 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 Atomistic molecular dynamic simulations of polyethylene glycol monododecanoate in water, methanol, ethanol, and 2-propanol Rutheran Karinalili, Ianatul Khoiroh This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4689635/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 3 You are reading this latest preprint version Abstract Polyethylene glycol monododecanoate (PEGMD) is a widely used nonionic surfactant in the industry and this study aims to examine its physicochemical properties in water and organic solvents namely methanol, ethanol, and 2-propanol. Simulations were carried out via GROMACS simulation package. A multitude of tests were carried out to evaluate the dihedral angle distribution, radius of gyration, spatial density function (SDF) and solvent accessible surface areas (SAS) calculation. It was found that gyration radius shows that water has the highest degree of compactness followed by methanol, ethanol, and propanol. Dihedral angle distribution instead shows that PEGMD in water exists in three conformations i.e., gauche-, gauche + and trans states while in organic alcohols only in gauche- and gauche + states, albeit at differing population preferences, with methanol being almost equally distributed, ethanol preferring gauche + and propanol gauche- . SDF maps show an irregular, bean-shaped density distribution covering a single PEGMD molecule while the SAS revealed that surface area available for hydrophobic interaction in all four systems exceed that of hydrophilic systems at a ratio of 3:1. Reasons and explanations for the observations are discussed. MD Simulations Oligomer Alcohols Structural Properties Radius of Gyration Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editor assigned by journal 16 Jul, 2024 Submission checks completed at journal 05 Jul, 2024 First submitted to journal 05 Jul, 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-4689635","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":327463407,"identity":"4649ac2d-954c-4f6e-ac02-766e80cf616f","order_by":0,"name":"Rutheran Karinalili","email":"","orcid":"","institution":"University of Nottingham Malaysia","correspondingAuthor":false,"prefix":"","firstName":"Rutheran","middleName":"","lastName":"Karinalili","suffix":""},{"id":327463408,"identity":"1562cbac-a186-472e-86d1-44caaa22c49d","order_by":1,"name":"Ianatul Khoiroh","email":"data:image/png;base64,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","orcid":"","institution":"University of Nottingham Malaysia","correspondingAuthor":true,"prefix":"","firstName":"Ianatul","middleName":"","lastName":"Khoiroh","suffix":""}],"badges":[],"createdAt":"2024-07-05 04:53:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4689635/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4689635/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":61378812,"identity":"97ce7cf4-c84e-4fb1-b25b-8106d6aaf23a","added_by":"auto","created_at":"2024-07-30 05:07:40","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":533744,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4689635/v1_covered_cbf6ff62-3317-4639-b5ff-95ab5df80c86.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Atomistic molecular dynamic simulations of polyethylene glycol monododecanoate in water, methanol, ethanol, and 2-propanol","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"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":"journal-of-computer-aided-molecular-design","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jcam","sideBox":"Learn more about [Journal of Computer-Aided Molecular Design](http://link.springer.com/journal/10822)","snPcode":"10822","submissionUrl":"https://submission.nature.com/new-submission/10822/3","title":"Journal of Computer-Aided Molecular Design","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"MD Simulations, Oligomer, Alcohols, Structural Properties, Radius of Gyration","lastPublishedDoi":"10.21203/rs.3.rs-4689635/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4689635/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003ePolyethylene glycol monododecanoate (PEGMD) is a widely used nonionic surfactant in the industry and this study aims to examine its physicochemical properties in water and organic solvents namely methanol, ethanol, and 2-propanol. 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