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We report a series of flexible Hofmann\u2010type MOFs,\n                    <jats:bold>CoNi\u2010Pipe<\/jats:bold>\n                    ,\n                    <jats:bold>NiNi\u2010Pipe<\/jats:bold>\n                    , and\n                    <jats:bold>CoPd\u2010Pipe<\/jats:bold>\n                    , pillared with a dimensional (3D) piperazine linker. Owing to the rotational flexibility and 3D dimensionality of the piperazine linker,\n                    <jats:bold>CoNi\u2010Pipe<\/jats:bold>\n                    and\n                    <jats:bold>CoPd\u2010Pipe<\/jats:bold>\n                    exhibited Xe\u2010induced gate opening and the corresponding sigmoidal adsorption isotherms.\n                    <jats:bold>CoNi\u2010Pipe<\/jats:bold>\n                    revealed not only excellent Xe\/Kr separation but also Xe recovery performance, attributed to the greatest linker rotation and flexibility, along with moderate Xe binding strength, as validated by the machine learning potential\u2010based molecular dynamics simulations and van der Waals\u2010corrected DFT calculations. Thus, this work provides an effective approach for gaining a deeper understanding of the structural dynamics in flexible frameworks and expanding the repertoire of computational studies.\n                  <\/jats:p>","DOI":"10.1002\/smll.202509479","type":"journal-article","created":{"date-parts":[[2025,12,29]],"date-time":"2025-12-29T08:31:42Z","timestamp":1766997102000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Elucidating the Sigmoidal Adsorption Behavior of Xenon in Flexible Hofmann\u2010Type MOFs Through Experiments and Molecular Dynamics with Machine Learning Potentials"],"prefix":"10.1002","volume":"22","author":[{"given":"Hyojin","family":"Kim","sequence":"first","affiliation":[{"name":"Department of Chemistry Sookmyung Women's University  Seoul Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dong 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