{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:44:48Z","timestamp":1792784688448,"version":"4.5.0"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T00:00:00Z","timestamp":1789084800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"CICECO \u2013 Aveiro Institute of Materials"},{"name":"IDEX-LYON"},{"name":"University of Latvia High-Impact Research Programme","id":[{"id":"https:\/\/ror.org\/05g3mes96","id-type":"ROR","asserted-by":"crossref"}]},{"name":"GENCI-IDRIS"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Distinguishing and rationalizing the physical absorption of small hydrocarbon gases is inherently challenging due to their nonpolar character. Similar interaction energetics obscure the molecular origin of solubility trends. Herein we combine isochoric saturation measurements and polarizable (CL&amp;Pol) molecular dynamics simulations to examine ethylene absorption in seven silicon-functionalized imidazolium ionic liquids and extend the analysis to acetylene. Ethylene uptake increases with cation flexibility and free volume, with siloxane-functionalized cations and [NTf2]\u2212 salts giving the highest solubility. Thermodynamic analysis shows that differences in ethylene solubility are driven mainly by entropy, consistent with cavity formation in nonpolar regions as the dominant uptake mechanism. Simulations reproduce these trends and reveal that acetylene, unlike ethylene, also benefits from specific solute-anion interactions, especially with more basic anions. These results provide clear design rules for reversible C2-hydrocarbon sorbents: increase cation flexibility to enhance ethylene absorption, and tune anion basicity to amplify acetylene uptake selectively.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01430","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T14:01:26Z","timestamp":1789135286000},"page":"10783-10791","source":"Crossref","is-referenced-by-count":0,"title":["Entropic Control\nof Ethylene and Acetylene Uptake\nin Silicon-Functionalized Ionic Liquids? An Experimental and Molecular\nDynamics Study"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7633-9818","authenticated-orcid":true,"given":"Eduards","family":"Bakis","sequence":"first","affiliation":[{"name":"University of Latvia , , Jelgavas 1 , ,","place":["Riga, Latvia, LV-1004"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9913-4938","authenticated-orcid":true,"given":"Kateryna","family":"Goloviznina","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, ENS de Lyon and CNRS , 46 alle\u0301e d\u2019Italie , ,","place":["Lyon, France, 69364"]},{"name":"University of Montpellier, CEA, CNRS, ENSCM , , ,","place":["Bagnols-sur-Ceze, France, 30207"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2019-336X","authenticated-orcid":true,"given":"Ine\u0302s C. M.","family":"Vaz","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, ENS de Lyon and CNRS , 46 alle\u0301e d\u2019Italie , ,","place":["Lyon, France, 69364"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nithavong","family":"Cam","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, ENS de Lyon and CNRS , 46 alle\u0301e d\u2019Italie , ,","place":["Lyon, France, 69364"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7641-6526","authenticated-orcid":true,"given":"Agilio","family":"Padua","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, ENS de Lyon and CNRS , 46 alle\u0301e d\u2019Italie , ,","place":["Lyon, France, 69364"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8637-6057","authenticated-orcid":true,"given":"Margarida","family":"Costa Gomes","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, ENS de Lyon and CNRS , 46 alle\u0301e d\u2019Italie , ,","place":["Lyon, France, 69364"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092408414891900_cit1","doi-asserted-by":"publisher","first-page":"6266","DOI":"10.1039\/C6GC01083K","article-title":"Techno-economic analysis of a conceptual biofuel production process\nfrom bioethylene produced by photosynthetic recombinant cyanobacteria","volume":"18","author":"Markham","year":"2016","journal-title":"Green Chem."},{"key":"2026092408414891900_cit2","doi-asserted-by":"crossref","DOI":"10.1515\/9783111330358","volume-title":"Industrial Organic\nChemistry","author":"Benvenuto","year":"2024"},{"key":"2026092408414891900_cit3","volume-title":"Ullmann\u2019s\nEncyclopedia of Industrial Chemistry","author":"Mu\u0308ller","year":"2000"},{"key":"2026092408414891900_cit4","doi-asserted-by":"publisher","first-page":"99","DOI":"10.1038\/s44286-025-00185-y","article-title":"Rekindling the use of acetylene as\na chemical building block","volume":"2","author":"Zhang","year":"2025","journal-title":"Nature Chemical Engineering"},{"key":"2026092408414891900_cit5","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1002\/9783527619191.ch4","volume-title":"Industrial Organic\nChemistry","author":"Weissermel","year":"2003"},{"key":"2026092408414891900_cit6","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1038\/532435a","article-title":"Seven chemical separations to change\nthe world","volume":"532","author":"Sholl","year":"2016","journal-title":"Nature"},{"key":"2026092408414891900_cit7","doi-asserted-by":"publisher","first-page":"17229","DOI":"10.1021\/jacs.7b08102","article-title":"Porous Scaffolds\nfor Electrochemically Controlled Reversible Capture and Release of\nEthylene","volume":"139","author":"Mendecki","year":"2017","journal-title":"J. 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Lett."},{"key":"2026092408414891900_cit34","doi-asserted-by":"publisher","first-page":"7940","DOI":"10.1021\/acs.chemrev.8b00763","article-title":"Molecular Dynamics Simulations of\nIonic Liquids and Electrolytes Using Polarizable Force Fields","volume":"119","author":"Bedrov","year":"2019","journal-title":"Chem. Rev."},{"key":"2026092408414891900_cit35","doi-asserted-by":"publisher","first-page":"2018","DOI":"10.1039\/b922011a","article-title":"Understanding\nsiloxane functionalised\nionic liquids","volume":"12","author":"Niedermeyer","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026092408414891900_cit36","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1021\/cr60281a001","article-title":"Thermodynamic functions\nof the solubilities of gases\nin liquids at 25.deg","volume":"73","author":"Wilhelm","year":"1973","journal-title":"Chem. Rev."},{"key":"2026092408414891900_cit37","doi-asserted-by":"publisher","first-page":"781","DOI":"10.1351\/PAC-REP-08-09-21","article-title":"Thermodynamic\nand thermophysical properties of the reference ionic liquid: 1-Hexyl-3-methylimidazolium\nbis[(trifluoromethyl)sulfonyl]amide (including mixtures). Part 1.\nExperimental methods and results (IUPAC Technical Report)","volume":"81","author":"Marsh","year":"2009","journal-title":"Pure Appl. Chem."},{"key":"2026092408414891900_cit38","doi-asserted-by":"publisher","first-page":"7416","DOI":"10.1021\/jp403074z","article-title":"Effect\nof Unsaturation on the Absorption of Ethane and Ethylene in Imidazolium-Based\nIonic Liquids","volume":"117","author":"Moura","year":"2013","journal-title":"J. Phys. Chem. 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Phys."},{"key":"2026092408414891900_cit44","doi-asserted-by":"publisher","first-page":"3402","DOI":"10.1021\/acs.jpcb.2c08051","article-title":"Insights into\nthe Absorption of Hydrocarbon Gases in\nPhosphorus-Containing Ionic Liquids","volume":"127","author":"McCalmont","year":"2023","journal-title":"J. Phys.\nChem. B"},{"key":"2026092408414891900_cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS\n- a flexible simulation tool for particle-based materials modeling\nat the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput.\nPhys. Commun."},{"key":"2026092408414891900_cit46","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development\nand Testing of the OPLS\nAll-Atom Force Field on Conformational Energetics and Properties of\nOrganic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"2026092408414891900_cit47","doi-asserted-by":"publisher","first-page":"3025","DOI":"10.1063\/1.1589749","article-title":"Modeling induced polarization\nwith classical Drude oscillators: Theory\nand molecular dynamics simulation algorithm","volume":"119","author":"Lamoureux","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2026092408414891900_cit48","doi-asserted-by":"publisher","first-page":"260","DOI":"10.1021\/acs.jcim.5b00612","article-title":"Thermalized Drude Oscillators with\nthe LAMMPS Molecular Dynamics Simulator","volume":"56","author":"Dequidt","year":"2016","journal-title":"J.\nChem. Inf. Model."}],"container-title":["The Journal of Physical\nChemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.6c01430","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/38\/10783\/68482815\/acs.jpclett.6c01430.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/38\/10783\/68482815\/acs.jpclett.6c01430.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T12:50:33Z","timestamp":1790254233000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article\/17\/38\/10783\/5428327\/Entropic-Control-of-Ethylene-and-Acetylene-Uptake"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,11]]},"references-count":48,"journal-issue":{"issue":"38","published-online":{"date-parts":[[2026,9,11]]},"published-print":{"date-parts":[[2026,9,24]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.6c01430","relation":{},"ISSN":["1948-7185"],"issn-type":[{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,11]]}}}