{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:48:56Z","timestamp":1787028536044,"version":"build-2736575974"},"reference-count":49,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2024,2,27]],"date-time":"2024-02-27T00:00:00Z","timestamp":1708992000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004837","name":"Spanish Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["PID2021-125081NB-I00"],"award-info":[{"award-number":["PID2021-125081NB-I00"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Spanish Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["CNS2022-135881"],"award-info":[{"award-number":["CNS2022-135881"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Spanish Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["33.50.460A.752"],"award-info":[{"award-number":["33.50.460A.752"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"name":"MCIN\/AEI\/10.13039\/501100011033","award":["PID2021-125081NB-I00"],"award-info":[{"award-number":["PID2021-125081NB-I00"]}]},{"name":"MCIN\/AEI\/10.13039\/501100011033","award":["CNS2022-135881"],"award-info":[{"award-number":["CNS2022-135881"]}]},{"name":"MCIN\/AEI\/10.13039\/501100011033","award":["33.50.460A.752"],"award-info":[{"award-number":["33.50.460A.752"]}]},{"name":"Spanish Ministerio de Universidades","award":["PID2021-125081NB-I00"],"award-info":[{"award-number":["PID2021-125081NB-I00"]}]},{"name":"Spanish Ministerio de Universidades","award":["CNS2022-135881"],"award-info":[{"award-number":["CNS2022-135881"]}]},{"name":"Spanish Ministerio de Universidades","award":["33.50.460A.752"],"award-info":[{"award-number":["33.50.460A.752"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>A theoretical molecular simulation study of the encapsulation of gaseous SO2 at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using an atomistic modelling of molecular dynamics. Gaseous SO2 tended to almost fully occupy cryptophane-111 cavities throughout the simulation. Calculations were performed at 300 K and 283 K, and some insights into the different adsorption found in each case were obtained. Simulations with different system sizes were also studied. An experimental-like approach was also employed by inserting a SO2 bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO2 was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO2 using porous liquids is mentioned.<\/jats:p>","DOI":"10.3390\/ijms25052718","type":"journal-article","created":{"date-parts":[[2024,2,27]],"date-time":"2024-02-27T03:35:48Z","timestamp":1709004948000},"page":"2718","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Molecular Simulation of SO2 Separation and Storage Using a Cryptophane-Based Porous Liquid"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-4761-4281","authenticated-orcid":false,"given":"Pablo","family":"Collado","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsica Aplicada, Universidade de Vigo, E36310 Vigo, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3955-3564","authenticated-orcid":false,"given":"Manuel M.","family":"Pi\u00f1eiro","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica Aplicada, Universidade de Vigo, E36310 Vigo, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9623-2954","authenticated-orcid":false,"given":"Mart\u00edn","family":"P\u00e9rez-Rodr\u00edguez","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica F\u00edsica Blas Cabrera, Consejo Superior de Investigaciones Cient\u00edficas (CSIC), E28006 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,2,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3020","DOI":"10.1002\/chem.200700090","article-title":"Porous liquids","volume":"13","author":"Giri","year":"2007","journal-title":"Chem. 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