{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T22:15:48Z","timestamp":1792448148025,"version":"4.5.0"},"reference-count":66,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T00:00:00Z","timestamp":1787529600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the Science Committee of the Ministry of Science and Higher Education of the Republic of Ka-zakhstan","award":["BR27199301"],"award-info":[{"award-number":["BR27199301"]}]},{"award":["BR27199301"],"award-info":[{"award-number":["BR27199301"]}],"id":[{"id":"https:\/\/ror.org\/05dwvd537","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>Efficient removal of organic dye pollutants remains challenging owing to the limited adsorption capacity and poor reusability of most conventional adsorbents. Herein, rhombic-dodecahedral zeolitic imidazolate framework-67 (ZIF-67) was successfully fabricated via a facile aqueous strategy. The obtained ZIF-67 exhibited a high BET specific surface area of 1842.31 m2 g\u22121, with a maximum Langmuir adsorption capacity of 156.74 mg g\u22121 toward methyl orange (MO). The adsorption kinetics successfully followed the pseudo-second-order model, and the material maintained 88.9% dye removal efficiency after six ethanol-regeneration cycles. Common inorganic anions (HCO3\u2212 and SO42\u2212) presented a distinct inhibitory effect on MO adsorption. Static electrostatic potential calculations and hydrated molecular dynamics simulations were further adopted to reveal the interfacial adsorption behavior on typical ZIF-67 (100) and (110) facets. Based on equilibrated trajectories of 40\u201350 ps, both facet systems exhibited stable temperature and potential-energy fluctuations. The dominant Co\u2013O(MO) radial distribution distances for (100) and (110) facets were determined to be 5.825 \u00c5 and 5.775 \u00c5, respectively, both far beyond conventional short-range Co\u2013O coordination lengths. The stronger radial ordering of the (110) facet suggests facet-sensitive interfacial organization, rather than direct Co\u2013O chemical bonding during MO adsorption.<\/jats:p>","DOI":"10.3390\/ijms27177578","type":"journal-article","created":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T14:49:34Z","timestamp":1787582974000},"page":"7578","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Experimental and Molecular Simulation Study of Methyl Orange Adsorption on ZIF-67"],"prefix":"10.3390","volume":"27","author":[{"given":"Lili","family":"Gao","sequence":"first","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"},{"name":"School of Energy and Constructional Engineering, Shandong Huayu University of Technology, Dezhou 253000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kalampyr","family":"Bexeitova","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Inabat","family":"Sapargali","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5444-0314","authenticated-orcid":false,"given":"Kenes","family":"Kudaibergenov","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alzhan","family":"Baimenov","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tiancheng","family":"You","sequence":"additional","affiliation":[{"name":"Powder Metallurgy Research Institute, Central South University, Changsha 410083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Seitkhan","family":"Azat","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering Profile, Satbayev University, Satbayev Str. 22, Almaty 050000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9759-361X","authenticated-orcid":false,"given":"Jechan","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Global Smart City, School of Civil, Architectural Engineering, and Landscape Architecture, Sungkyunkwan University, Suwon 16419, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"4470","DOI":"10.1039\/C3CS60480B","article-title":"Zeolitic Imidazolate Framework Composite Membranes and Thin Films: Synthesis and Applications","volume":"43","author":"Yao","year":"2014","journal-title":"Chem. 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