Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study

Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic 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 Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study Joel A. Sánchez-Badillo, Marco Gallo, José G. Rutiaga-Quiñones, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1273647/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 6 You are reading this latest preprint version Abstract The pretreatment or disruption of a cellulose I β crystallite, was described from the atomistic interactions evaluated at room temperature within four deep eutectic solvents: choline-chloride ethylene glycol, choline-chloride oxalic acid, choline-chloride urea, and choline-chloride levulinic acid. The analysis was based on the obtained correlations for the Kamlet-Taft α and β parameters with a series of thermodynamic, structural, and energetic properties. The Kamlet-Taft parameters correlated with the thermodynamic properties of the solvent and their changes upon addition of the cellulose crystallite. Structural analysis revealed that the weaker the interactions within the molecules of solvent, the stronger the interactions between the hydroxyl group from cellulose with the chloride anion and with the hydrogen bond donor. Further analysis indicated that the R-CO-R moieties in the hydrogen bond donor within the solvent, interacted better with the cellulose. The hydrogen bond occupancies within the cellulose crystallite, displayed that the main O6-H6···O2/O3 and O2-H2···O6 interchain hydrogen bonds in the glucan located at the edge of the solute were replaced by weak hydrogen bonds in all solvents. This effect was related to the O···H-Cl , C-H···O , and O···H-O HBs between cellulose and DES molecules and confirmed by the non-covalent interactions obtained through DFT calculations. Finally, the energetic interactions and the atomistic degree of disruption of the cellulose crystallite were not completely described by the Kamlet-Taft β or α parameters separately. Surprisingly, by using the net basicity ( β - α ) definition, such correlations were improved suggesting that both parameters must be considered in order to develop new, green, and sustainable solvents for cellulose pretreatment process. Deep eutectic solvents Cellulose pretreatment Molecular dynamics simulations Kamlet-Taft 37 parameters correlations Solvent net basicity Full Text Supplementary Files DESCellulosefeb142022SI.pdf Cite Share Download PDF Status: Under Review Version 1 posted Reviews received at journal 17 Feb, 2022 Reviewers invited by journal 17 Feb, 2022 Editor invited by journal 16 Feb, 2022 Editor assigned by journal 16 Feb, 2022 First submitted to journal 15 Feb, 2022 Editorial decision: Major revisions 30 Jan, 2022 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-1273647","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":84569177,"identity":"e5695416-2f13-4bbb-912d-1e853d43f7a9","order_by":0,"name":"Joel A. 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The analysis was based on the obtained correlations for the Kamlet-Taft α and β parameters with a series of thermodynamic, structural, and energetic properties. The Kamlet-Taft parameters correlated with the thermodynamic properties of the solvent and their changes upon addition of the cellulose crystallite. Structural analysis revealed that the weaker the interactions within the molecules of solvent, the stronger the interactions between the hydroxyl group from cellulose with the chloride anion and with the hydrogen bond donor. Further analysis indicated that the \u003cem\u003eR-CO-R\u003c/em\u003e moieties in the hydrogen bond donor within the solvent, interacted better with the cellulose. The hydrogen bond occupancies within the cellulose crystallite, displayed that the main \u003cem\u003eO6-H6···O2/O3\u003c/em\u003e\u0026nbsp;and \u003cem\u003eO2-H2···O6\u003c/em\u003e\u0026nbsp;interchain hydrogen bonds in the glucan located at the edge of the solute were replaced by weak\u0026nbsp;hydrogen bonds in all solvents. This effect was related to the \u003cem\u003eO···H-Cl , C-H···O\u003c/em\u003e , and O···H-O HBs between cellulose and DES molecules and confirmed by the non-covalent interactions obtained through DFT calculations. Finally, the energetic interactions and the atomistic degree of disruption of the cellulose crystallite were not completely described by the Kamlet-Taft β or α parameters separately. Surprisingly, by using the net basicity ( \u003cem\u003eβ \u003c/em\u003e- \u003cem\u003eα\u003c/em\u003e) definition, such correlations were improved suggesting that both parameters must be considered in order to develop new, green, and sustainable solvents for cellulose pretreatment process.\u003c/p\u003e","manuscriptTitle":"Insights on the Cellulose Pretreatment at Room Temperature by Choline-Chloride-Based Deep Eutectic Solvents: An Atomistic Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2022-02-21 15:06:33","doi":"10.21203/rs.3.rs-1273647/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"editorInvitedReview","content":"","date":"2022-02-17T12:42:08+00:00","index":0,"fulltext":""},{"type":"reviewersInvited","content":"","date":"2022-02-17T12:40:42+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"Cellulose","date":"2022-02-17T04:07:33+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2022-02-16T10:43:40+00:00","index":"","fulltext":""},{"type":"submitted","content":"Cellulose","date":"2022-02-15T11:09:14+00:00","index":"","fulltext":""},{"type":"decision","content":"Major revisions","date":"2022-01-30T18:30:23+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"cellulose","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"cels","sideBox":"Learn more about [Cellulose](https://www.springer.com/journal/10570)","snPcode":"10570","submissionUrl":"https://submission.nature.com/new-submission/10570/3","title":"Cellulose","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"4d082c7b-c11f-4a99-ae9d-f01b92bcb84f","owner":[],"postedDate":"February 21st, 2022","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2022-05-24T14:34:59+00:00","versionOfRecord":[],"versionCreatedAt":"2022-02-21 15:06:33","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-1273647","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-1273647","identity":"rs-1273647","version":["v1"]},"buildId":"_2-kVJe1T_tPrBINL-cwx","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}