{"paper_id":"338dfb6b-b4f4-4024-b59d-1bd82a635c08","body_text":"Atomistic Molecular Dynamics Simulation and COSMO-SAC Approach for Enhanced 1,3-Propanediol Extraction with Imidazolium-Based Ionic Liquids | 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 Dynamics Simulation and COSMO-SAC Approach for Enhanced 1,3-Propanediol Extraction with Imidazolium-Based Ionic Liquids Raj Akshat, Anand Bharti, Padmini Padmanabhan This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3852183/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 11 May, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract 1,3-Propanediol (1,3-PDO) holds significant industrial importance, but its eco-friendly extraction remains a challenge. To address this, we investigated the performance of four ionic liquids ([Bmim][NTF2], [Bmim][NPF2], [Bmim][SCN], and [Bmim][TFO]) via Molecular Dynamics simulations for 1,3-PDO extraction. Analysis of radial distribution functions (RDF) and spatial distribution functions (SDF) demonstrated enhanced 1,3-PDO coordination around [Bmim][SCN], with higher density in [Bmim][SCN] and [Bmim][TFO] compared to [Bmim][NPF2] and [Bmim][NTF2]. [Bmim][TFO] and [Bmim][SCN] exhibited pronounced RDF anion peaks, indicating robust hydrogen bonding interactions and a higher concentration of 1,3-PDO around them. [Bmim][SCN] formed the highest number of hydrogen bonds (1.639) due to its coordinating [SCN]- anion, which bonded with 1,3-propanediol's [OH]- groups. In contrast, non-coordinating anions in [Bmim][NPF2] and [Bmim][NTF2] formed fewer hydrogen bonds. Within a ternary system, [Bmim][SCN] and [Bmim][TFO] excelled at 1,3-PDO extraction, surpassing [Bmim][NPF2] and [Bmim][NTF2] with selectivity around 29. Anion variations significantly influenced distribution coefficients and selectivity values. COSMO-SAC, a predictive thermodynamic model, confirmed 1,3-PDO's strong interaction with [Bmim][SCN] and [Bmim][TFO]. This study enhances our understanding of IL-1,3-PDO systems and their potential in eco-friendly extraction processes. [Bmim][SCN] emerges as the most promising ionic liquid, offering insights into anion selection's role in shaping ionic liquid properties for 1,3-PDO extraction. 1 3-Propanediol Ionic liquids Molecular dynamics COSMO-SAC Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Figure 9 Figure 10 Full Text Additional Declarations No competing interests reported. Tables are available in the Supplementary Files section. Supplementary Files floatimage1.png Graphical Abstract Tables.docx SupplementaryMaterial.docx Cite Share Download PDF Status: Published Journal Publication published 11 May, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 18 Jan, 2024 Submission checks completed at journal 17 Jan, 2024 Editor assigned by journal 17 Jan, 2024 First submitted to journal 10 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-3852183\",\"acceptedTermsAndConditions\":true,\"allowDirectSubmit\":false,\"archivedVersions\":[],\"articleType\":\"Research Article\",\"associatedPublications\":[],\"authors\":[{\"id\":267800389,\"identity\":\"7cbf86ef-cfb9-40f0-950c-caabd991ebea\",\"order_by\":0,\"name\":\"Raj Akshat\",\"email\":\"\",\"orcid\":\"\",\"institution\":\"Birla Institute of Technology, Mesra\",\"correspondingAuthor\":false,\"prefix\":\"\",\"firstName\":\"Raj\",\"middleName\":\"\",\"lastName\":\"Akshat\",\"suffix\":\"\"},{\"id\":267800390,\"identity\":\"87eb407f-3c6b-4875-b3c4-6e6da43443cc\",\"order_by\":1,\"name\":\"Anand Bharti\",\"email\":\"\",\"orcid\":\"\",\"institution\":\"Birla Institute of Technology, Mesra\",\"correspondingAuthor\":false,\"prefix\":\"\",\"firstName\":\"Anand\",\"middleName\":\"\",\"lastName\":\"Bharti\",\"suffix\":\"\"},{\"id\":267800391,\"identity\":\"48f7ea71-4801-42f9-adb7-9a0738ae89dc\",\"order_by\":2,\"name\":\"Padmini Padmanabhan\",\"email\":\"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIiWNgGAWjYHACA4YEBgk5A2ZksQQitBgbMCPrIagFCBI3MDDjVwYH5uyHt254uMMifTs7/9ENH/7ck2dgP/yA4eEO3Fose9LKbiSekcjd2czMdnNmW7FhA0+aAUPiGTyuOpBjdiOxTSJ3w2Fmttu8DQmMDQw5QHe24dFy/g1YS7oBSMufPwn2DfxvCGi5AbElAayFgS0hsUGCgC2WM56VgbQYAv1idrO3LSG5TeKZwQF8Wsz5k7fd/NlWJ2/Of/DZjR9/Emz7+ZMfPvyJz2EYImxAfAC3BmxaRsEoGAWjYBSgAwD/eFLDPjGptAAAAABJRU5ErkJggg==\",\"orcid\":\"\",\"institution\":\"Birla Institute of Technology, Mesra\",\"correspondingAuthor\":true,\"prefix\":\"\",\"firstName\":\"Padmini\",\"middleName\":\"\",\"lastName\":\"Padmanabhan\",\"suffix\":\"\"}],\"badges\":[],\"createdAt\":\"2024-01-11 03:44:15\",\"currentVersionCode\":1,\"declarations\":\"\",\"doi\":\"10.21203/rs.3.rs-3852183/v1\",\"doiUrl\":\"https://doi.org/10.21203/rs.3.rs-3852183/v1\",\"draftVersion\":[],\"editorialEvents\":[{\"content\":\"https://doi.org/10.1007/s00894-024-05964-7\",\"type\":\"published\",\"date\":\"2024-05-11T21:17:54+00:00\"}],\"editorialNote\":\"\",\"failedWorkflow\":false,\"files\":[{\"id\":49876196,\"identity\":\"0211595f-34c7-4982-af20-b3bb5569553a\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:42:30\",\"extension\":\"png\",\"order_by\":1,\"title\":\"Figure 1\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":849641,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eChemical structures of the components, along with atom types used in this work. (a) Bis (pentafluoroethane sulfonyl)amide [NPF2]\\u003csup\\u003e-\\u003c/sup\\u003e (b) Bis[(trifluoromethyl)sulfonyl]imide [NTF2]\\u003csup\\u003e-\\u003c/sup\\u003e (c) Thiocyanate [SCN]\\u003csup\\u003e-­\\u003c/sup\\u003e and (d) Trifluoromethanesulfonate [TFO]\\u003csup\\u003e­-\\u003c/sup\\u003e (e) 1-butyl-3-methylimidazolium cation [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e (f) 1,3-Propanediol [1,3-PDO]\\u0026nbsp;\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage2.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/a57987bd1a4b30502389dc90.png\"},{\"id\":49875956,\"identity\":\"46c7eac1-29aa-4a9e-a66a-77c3efd2d625\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:30\",\"extension\":\"png\",\"order_by\":2,\"title\":\"Figure 2\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":681513,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eRadial distribution functions (RDFs) and coordination number (CN) between cation-1,3-PDO and anion-1,3-PDO. (a) [Bmim][NPF2]-1,3PDO, (b) [Bmim][NTF2]-1,3PDO, (c) [Bmim][SCN]-1,3PDO, and (d) [Bmim][TFO]-1,3PDO.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage3.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/60dc6ec00b1eab38be0ab697.png\"},{\"id\":49875960,\"identity\":\"b7931b25-d550-4829-b6e0-f8327f81e2c1\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:30\",\"extension\":\"png\",\"order_by\":3,\"title\":\"Figure 3\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":364789,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eSpatial Distribution Function (SDF) visualizations of 1,3-PDO around different ILs. The yellow color indicates the presence of 1,3-PDO. (a) SDF of 1,3-PDO around [Bmim][NPF2], (b) SDF of 1,3-PDO around [Bmim][NTF2], (c) SDF of 1,3-PDO around [Bmim][SCN] and (d) SDF of 1,3-PDO around [Bmim][TFO].\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage4.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/8aa0ccf909e716df74461be8.png\"},{\"id\":49875962,\"identity\":\"1ed3ccaf-2678-4239-a512-80c18c7d8053\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:31\",\"extension\":\"png\",\"order_by\":4,\"title\":\"Figure 4\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":490866,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eMolecular Distribution Analysis and Interatomic RDF of [Bmim][NPF2] with 1,3-PDO. (a) SDF of 1,3-PDO around [NPF2]\\u003csup\\u003e-\\u003c/sup\\u003e, (b) SDF of 1,3-PDO around [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e, (c) SDF of [NPF2]\\u003csup\\u003e-\\u003c/sup\\u003e around 1,3-PDO, (d) SDF of [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e around 1,3-PDO, and (e) Interatomic RDF Plot of ILs and 1,3-PDO at 298 K.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage5.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/42303874d4cf89082dc8f46c.png\"},{\"id\":49876198,\"identity\":\"9528276c-aef2-4f25-b36e-e91409ce5aa1\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:42:31\",\"extension\":\"png\",\"order_by\":5,\"title\":\"Figure 5\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":710360,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eMolecular Distribution Analysis and Interatomic RDF of [Bmim][SCN] with 1,3-PDO. (a) SDF of 1,3-PDO around [SCN]\\u003csup\\u003e-\\u003c/sup\\u003e, (b) SDF of 1,3-PDO around [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e, (c) SDF of\\u0026nbsp; [SCN]\\u003csup\\u003e-\\u003c/sup\\u003e around 1,3-PDO, (d) SDF of [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e around 1,3-PDO, and (e) Interatomic RDF Plot of ILs and 1,3-PDO at 298 K.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage6.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/365756f8438d272e76ec3ac4.png\"},{\"id\":49875964,\"identity\":\"86c6faa5-10ed-4946-8f23-a81290e2f3e4\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:31\",\"extension\":\"png\",\"order_by\":6,\"title\":\"Figure 6\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":620966,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eMolecular Distribution Analysis and Interatomic RDF of [Bmim][TFO] with 1,3-PDO. (a) SDF of 1,3-PDO around [TFO]\\u003csup\\u003e-\\u003c/sup\\u003e, (b) SDF of 1,3-PDO around [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e, (c) SDF of [TFO] around 1,3-PDO, (d) SDF of [Bmim]\\u003csup\\u003e+\\u003c/sup\\u003e around 1,3-PDO, and (e) Interatomic RDF Plot of ILs and 1,3-PDO at 298 K.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage7.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/b16ad4e78c91ad1e8801423b.png\"},{\"id\":49875963,\"identity\":\"79eddc25-ffb1-4b7b-9074-cf27f5655667\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:31\",\"extension\":\"png\",\"order_by\":7,\"title\":\"Figure 7\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":177383,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eNumber of Hydrogen Bonds between Ionic Liquids (ILs) and 1,3-Propanediol (1,3-PDO) per 1,3-PDO.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage8.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/5a587e8e9726943d4ad9f031.png\"},{\"id\":49876199,\"identity\":\"c91bfc40-c9b1-42f4-b52c-f43d18e1e59d\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:42:31\",\"extension\":\"png\",\"order_by\":8,\"title\":\"Figure 8\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":834340,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eSnapshot of 1,3-PDO Transfer from raffinate phase (aqueous phase) to extract phase (IL phase) during a 30 ns Molecular Dynamics (MD) Simulation at 298 K with distinct colors representing different ILs: [Bmim][NPF2] (purple), [Bmim][NTF2] (blue), [Bmim][SCN] (red), and [Bmim][TFO] (lime), while water is depicted in gray.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage9.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/5303208509b5448b95675e6a.png\"},{\"id\":49875967,\"identity\":\"cef55066-56b6-4295-8f0e-5e6bbc22e88e\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:31\",\"extension\":\"png\",\"order_by\":9,\"title\":\"Figure 9\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":253975,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eSigma Profile Histograms for (a) Ionic Liquids (ILs) and (b) 1,3-Propanediol (1,3-PDO) analyzed with COSMO-SAC.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage10.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/16a925a8fc0ab5177c520809.png\"},{\"id\":49876200,\"identity\":\"3e2fe4e8-7112-4a7d-a8dc-9744bd875976\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:42:31\",\"extension\":\"png\",\"order_by\":10,\"title\":\"Figure 10\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":102127,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eLogarithmic Infinite Dilution Activity Coefficients of 1,3-PDO in Ionic Liquids (ILs).\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage11.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/4dbf46cba2fdc837cb4c6c31.png\"},{\"id\":56488180,\"identity\":\"485e6e24-4abe-4a79-a678-07d3aab5f3de\",\"added_by\":\"auto\",\"created_at\":\"2024-05-14 21:29:40\",\"extension\":\"pdf\",\"order_by\":1,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"manuscript-pdf\",\"size\":1091972,\"visible\":true,\"origin\":\"\",\"legend\":\"\",\"description\":\"\",\"filename\":\"Manuscript.pdf\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1_covered_275747a0-8596-4c0c-9f96-f857e2578b3d.pdf\"},{\"id\":49875957,\"identity\":\"244787b3-a250-4922-a4c4-bac56ce2f9af\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:30\",\"extension\":\"png\",\"order_by\":1,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"supplement\",\"size\":767284,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eGraphical Abstract\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"floatimage1.png\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/bc8d5273a93a024695cdd9a4.png\"},{\"id\":49876529,\"identity\":\"9bb3f7ad-a415-4c16-8ce7-d4350af11e93\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:50:30\",\"extension\":\"docx\",\"order_by\":2,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"supplement\",\"size\":23731,\"visible\":true,\"origin\":\"\",\"legend\":\"\",\"description\":\"\",\"filename\":\"Tables.docx\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/82b659d9b364dde69bfff0ed.docx\"},{\"id\":49875968,\"identity\":\"5d832c97-dc53-4a9f-9543-398f5befb00f\",\"added_by\":\"auto\",\"created_at\":\"2024-01-19 13:34:31\",\"extension\":\"docx\",\"order_by\":3,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"supplement\",\"size\":3182694,\"visible\":true,\"origin\":\"\",\"legend\":\"\",\"description\":\"\",\"filename\":\"SupplementaryMaterial.docx\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-3852183/v1/9df47088404a824631b8656d.docx\"}],\"financialInterests\":\"\\u003cp\\u003eNo competing interests reported.\\u003c/p\\u003e\\n\\u003cp\\u003eTables are available in the Supplementary Files section.\\u003c/p\\u003e\",\"formattedTitle\":\"Atomistic Molecular Dynamics Simulation and COSMO-SAC Approach for Enhanced 1,3-Propanediol Extraction with Imidazolium-Based Ionic Liquids\",\"fulltext\":[],\"fulltextSource\":\"\",\"fullText\":\"\",\"funders\":[],\"hasAdminPriorityOnWorkflow\":false,\"hasManuscriptDocX\":false,\"hasOptedInToPreprint\":true,\"hasPassedJournalQc\":\"\",\"hasAnyPriority\":true,\"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\":\"info@researchsquare.com\",\"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\":\"1,3-Propanediol, Ionic liquids, Molecular dynamics, COSMO-SAC\",\"lastPublishedDoi\":\"10.21203/rs.3.rs-3852183/v1\",\"lastPublishedDoiUrl\":\"https://doi.org/10.21203/rs.3.rs-3852183/v1\",\"license\":{\"name\":\"CC BY 4.0\",\"url\":\"https://creativecommons.org/licenses/by/4.0/\"},\"manuscriptAbstract\":\"\\u003cp\\u003e1,3-Propanediol (1,3-PDO) holds significant industrial importance, but its eco-friendly extraction remains a challenge. To address this, we investigated the performance of four ionic liquids ([Bmim][NTF2], [Bmim][NPF2], [Bmim][SCN], and [Bmim][TFO]) via Molecular Dynamics simulations for 1,3-PDO extraction.\\u003c/p\\u003e \\u003cp\\u003eAnalysis of radial distribution functions (RDF) and spatial distribution functions (SDF) demonstrated enhanced 1,3-PDO coordination around [Bmim][SCN], with higher density in [Bmim][SCN] and [Bmim][TFO] compared to [Bmim][NPF2] and [Bmim][NTF2]. [Bmim][TFO] and [Bmim][SCN] exhibited pronounced RDF anion peaks, indicating robust hydrogen bonding interactions and a higher concentration of 1,3-PDO around them. [Bmim][SCN] formed the highest number of hydrogen bonds (1.639) due to its coordinating [SCN]- anion, which bonded with 1,3-propanediol's [OH]- groups. In contrast, non-coordinating anions in [Bmim][NPF2] and [Bmim][NTF2] formed fewer hydrogen bonds. Within a ternary system, [Bmim][SCN] and [Bmim][TFO] excelled at 1,3-PDO extraction, surpassing [Bmim][NPF2] and [Bmim][NTF2] with selectivity around 29. Anion variations significantly influenced distribution coefficients and selectivity values.\\u003c/p\\u003e \\u003cp\\u003eCOSMO-SAC, a predictive thermodynamic model, confirmed 1,3-PDO's strong interaction with [Bmim][SCN] and [Bmim][TFO]. This study enhances our understanding of IL-1,3-PDO systems and their potential in eco-friendly extraction processes. [Bmim][SCN] emerges as the most promising ionic liquid, offering insights into anion selection's role in shaping ionic liquid properties for 1,3-PDO extraction.\\u003c/p\\u003e\",\"manuscriptTitle\":\"Atomistic Molecular Dynamics Simulation and COSMO-SAC Approach for Enhanced 1,3-Propanediol Extraction with Imidazolium-Based Ionic Liquids\",\"msid\":\"\",\"msnumber\":\"\",\"nonDraftVersions\":[{\"code\":1,\"date\":\"2024-01-19 13:34:26\",\"doi\":\"10.21203/rs.3.rs-3852183/v1\",\"editorialEvents\":[{\"type\":\"communityComments\",\"content\":0},{\"type\":\"decision\",\"content\":\"Revision requested\",\"date\":\"2024-01-18T09:35:22+00:00\",\"index\":\"\",\"fulltext\":\"\"},{\"type\":\"checksComplete\",\"content\":\"\",\"date\":\"2024-01-18T03:56:59+00:00\",\"index\":\"\",\"fulltext\":\"\"},{\"type\":\"editorAssigned\",\"content\":\"\",\"date\":\"2024-01-18T03:56:59+00:00\",\"index\":\"\",\"fulltext\":\"\"},{\"type\":\"submitted\",\"content\":\"Journal of Molecular Modeling\",\"date\":\"2024-01-11T03:36:30+00:00\",\"index\":\"\",\"fulltext\":\"\"}],\"status\":\"published\",\"journal\":{\"display\":true,\"email\":\"info@researchsquare.com\",\"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\":\"68a46224-418c-4e93-9adc-5ff35066ec98\",\"owner\":[],\"postedDate\":\"January 19th, 2024\",\"published\":true,\"recentEditorialEvents\":[],\"rejectedJournal\":[],\"revision\":\"\",\"amendment\":\"\",\"status\":\"published-in-journal\",\"subjectAreas\":[],\"tags\":[],\"updatedAt\":\"2024-05-14T21:22:49+00:00\",\"versionOfRecord\":{\"articleIdentity\":\"rs-3852183\",\"link\":\"https://doi.org/10.1007/s00894-024-05964-7\",\"journal\":{\"identity\":\"journal-of-molecular-modeling\",\"isVorOnly\":false,\"title\":\"Journal of Molecular Modeling\"},\"publishedOn\":\"2024-05-11 21:17:54\",\"publishedOnDateReadable\":\"May 11th, 2024\"},\"versionCreatedAt\":\"2024-01-19 13:34:26\",\"video\":\"\",\"vorDoi\":\"10.1007/s00894-024-05964-7\",\"vorDoiUrl\":\"https://doi.org/10.1007/s00894-024-05964-7\",\"workflowStages\":[]},\"version\":\"v1\",\"identity\":\"rs-3852183\",\"journalConfig\":\"researchsquare\"},\"__N_SSP\":true},\"page\":\"/article/[identity]/[[...version]]\",\"query\":{\"redirect\":\"/article/rs-3852183\",\"identity\":\"rs-3852183\",\"version\":[\"v1\"]},\"buildId\":\"qtupq5eGEP_6zYnWcrvyt\",\"isFallback\":false,\"isExperimentalCompile\":false,\"dynamicIds\":[84888],\"gssp\":true,\"scriptLoader\":[]}","source_license":"CC-BY-4.0","license_restricted":false}