{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:59:12Z","timestamp":1787029152392,"version":"build-2736575974"},"reference-count":79,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2025,4,17]],"date-time":"2025-04-17T00:00:00Z","timestamp":1744848000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Spanish Ministerio de Ciencia e Innovaci\u00f3n","award":["PID2021-125081NB-I00"],"award-info":[{"award-number":["PID2021-125081NB-I00"]}]},{"name":"Spanish Ministerio de Ciencia e Innovaci\u00f3n","award":["CNS2022-135881"],"award-info":[{"award-number":["CNS2022-135881"]}]},{"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"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>A computational study of the encapsulation of a gaseous mixture of CO2 and SO2 in a Type II porous liquid is performed under different conditions. The system is composed of cryptophane-111 molecules dispersed in dichloromethane, and it is described using classic molecular dynamics at atomistic resolution. Gaseous CO2 tends to almost fully occupy cryptophane-111\u2019s cavities during the first phases of simulation, and, afterwards, it is surpassed by SO2\u2019s tendency for occupation. Calculations are performed at five different temperatures in the range of 273 K\u2013310 K, finding a positive correlation between SO2 adsorption and temperature. An evaluation of the radial distribution function of SO2 and CO2 with respect to cryptophane-111 is employed to quantify the number of captured molecules, and an energy study using Density Functional Theory methods is also performed to evaluate the relative stability of the two gases inside the porous liquid.<\/jats:p>","DOI":"10.3390\/nano15080616","type":"journal-article","created":{"date-parts":[[2025,4,17]],"date-time":"2025-04-17T04:16:21Z","timestamp":1744863381000},"page":"616","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["CO2 and SO2 Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry"],"prefix":"10.3390","volume":"15","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"},{"name":"Instituto de Qu\u00edmica F\u00edsica Blas Cabrera (IQF), (CSIC), C\/Serrano 119, 28006 Madrid, 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"},{"name":"Modelizaci\u00f3n y Simulac\u00f3n de Materiales Nanoestructurados, Universidade de Vigo, Unidad Asociada al CSIC por el IQF, Campus Lagoas-Marcosende, 36310 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 (IQF), (CSIC), C\/Serrano 119, 28006 Madrid, Spain"},{"name":"Modelizaci\u00f3n y Simulac\u00f3n de Materiales Nanoestructurados, Universidade de Vigo, Unidad Asociada al CSIC por el IQF, Campus Lagoas-Marcosende, 36310 Vigo, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,4,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"541","DOI":"10.1038\/nclimate1775","article-title":"Contribution of anthropology to the study of climate change","volume":"3","author":"Barnes","year":"2013","journal-title":"Nat. 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