{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T10:29:21Z","timestamp":1793874561981,"version":"4.6.1"},"reference-count":40,"publisher":"International Union of Crystallography (IUCr)","issue":"6","license":[{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr A Found Adv","Acta Crystallogr A","Acta Crystallogr A Found Crystallogr","Acta Cryst A","Acta Cryst A Found Adv","Acta Cryst Sect A","Acta Cryst Sect A Found Adv","Acta Crystallogr Sect A","Acta Crystallogr Sect A Found Adv","Acta Crystallogr Sect A Found Crystallogr"],"accepted":{"date-parts":[[2026,9,15]]},"published-print":{"date-parts":[[2026,11,1]]},"abstract":"<jats:p>Ice and gas hydrates exhibit extraordinary structural diversity, which is superimposed by exponential proton disorder caused by the ambiguous arrangement of hydrogen atoms (protons) in hydrogen bonds. In many water clusters and finite ice nanostructures, the relative energy variation due to proton disorder is much greater than in bulk samples. Two-layer ices are a separate class of water nanostructures, in which the variation in the stabilization energy is also large and, per water molecule, comparable with the heat of fusion of ice. An important feature of some bilayer ices is the presence of large cavities, which, in the presence of confining walls, allows them to be considered as frameworks of 2D clathrate hydrates. To study the stability of different ice bilayers, taking into account proton disorder, computer simulations were performed using the non-additive intermolecular potential AMOEBA. Emphasis was placed on bilayers whose individual layers predominantly form pentagonal rings. The factors determining the stability of bilayer ices were identified. The necessary topological condition for the assembly of planar 3-coordinated lattices and corresponding ice bilayers from individual fragments is established. Self-assembly methods that yield the most stable bilayer configurations are discussed.<\/jats:p>","DOI":"10.1107\/s2053273326009629","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T09:53:51Z","timestamp":1790589231000},"page":"454-463","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Predominantly pentagonal ice bilayers: energetics and self-assembly properties"],"prefix":"10.1107","volume":"82","author":[{"given":"Sergey V.","family":"Gudkovskikh","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j983531","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3791-7600","authenticated-orcid":true,"given":"Mikhail V.","family":"Kirov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j983531","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2026,10,6]]},"reference":[{"key":"uv5048_bb1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/S0166-1280(02)00100-8","volume":"587","author":"Anick","year":"2002","journal-title":"J. Mol. Struct. Theochem"},{"key":"uv5048_bb2","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1016\/0009-2614(95)00300-S","volume":"237","author":"Babi\u0107","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"uv5048_bb3","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1063\/1.1749327","volume":"1","author":"Bernal","year":"1933","journal-title":"J. Chem. Phys."},{"key":"uv5048_bb4","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/j.chemphys.2003.10.032","volume":"297","author":"Chihaia","year":"2004","journal-title":"Chem. Phys."},{"key":"uv5048_bb5","doi-asserted-by":"crossref","first-page":"1325","DOI":"10.1021\/ci000010j","volume":"40","author":"Deza","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"uv5048_bb6","doi-asserted-by":"crossref","first-page":"1879","DOI":"10.1002\/pssb.201046583","volume":"248","author":"Enyashin","year":"2011","journal-title":"Phys. Status Solidi B"},{"key":"uv5048_bb7","doi-asserted-by":"crossref","first-page":"042146","DOI":"10.1103\/PhysRevE.98.042146","volume":"98","author":"Ferreyra","year":"2018","journal-title":"Phys. Rev. E"},{"key":"uv5048_bb8","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1107\/S2053273323007428","volume":"79","author":"Gudkovskikh","year":"2023","journal-title":"Acta Cryst. A"},{"key":"uv5048_bb9","doi-asserted-by":"crossref","first-page":"685","DOI":"10.1038\/nphys1708","volume":"6","author":"Han","year":"2010","journal-title":"Nat. Phys."},{"key":"uv5048_bb10","doi-asserted-by":"crossref","first-page":"154516","DOI":"10.1063\/1.3499323","volume":"133","author":"Johnston","year":"2010","journal-title":"J. Chem. Phys."},{"key":"uv5048_bb11","doi-asserted-by":"crossref","first-page":"12838","DOI":"10.1021\/ja904708f","volume":"131","author":"Kimmel","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"uv5048_bb12","doi-asserted-by":"crossref","first-page":"13341","DOI":"10.1021\/jp5039706","volume":"118","author":"Kirov","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"uv5048_bb13","doi-asserted-by":"crossref","unstructured":"Kirov, M. V. (2019). Fullerenes, Nanotubes Carbon Nanostruct. 27, 333-343.","DOI":"10.1080\/1536383X.2019.1574762"},{"key":"uv5048_bb14","doi-asserted-by":"crossref","first-page":"17777","DOI":"10.1039\/D4CP00745J","volume":"26","author":"Kirov","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"uv5048_bb15","doi-asserted-by":"crossref","first-page":"10286","DOI":"10.1021\/acs.jpca.5c06323","volume":"129","author":"Kirov","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"uv5048_bb16","doi-asserted-by":"crossref","first-page":"10777","DOI":"10.1039\/D5CP00725A","volume":"27","author":"Kirov","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"uv5048_bb17","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1016\/j.cplett.2008.04.079","volume":"461","author":"Kirov","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"uv5048_bb18","doi-asserted-by":"crossref","first-page":"5262","DOI":"10.1103\/PhysRevLett.79.5262","volume":"79","author":"Koga","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"uv5048_bb19","doi-asserted-by":"crossref","first-page":"3583","DOI":"10.1063\/1.1538240","volume":"118","author":"Kuo","year":"2003","journal-title":"J. Chem. Phys."},{"key":"uv5048_bb20","doi-asserted-by":"crossref","first-page":"1905","DOI":"10.1039\/B502109J","volume":"7","author":"Lenz","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"uv5048_bb21","doi-asserted-by":"crossref","first-page":"137142","DOI":"10.1016\/j.colsurfa.2025.137142","volume":"720","author":"Liu","year":"2025","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"uv5048_bb22","doi-asserted-by":"crossref","first-page":"13247","DOI":"10.1021\/jacs.6c00047","volume":"148","author":"Liu","year":"2026","journal-title":"J. Am. Chem. Soc."},{"key":"uv5048_bb23","doi-asserted-by":"crossref","first-page":"e2104442118","DOI":"10.1073\/pnas.2104442118","volume":"118","author":"Liu","year":"2021","journal-title":"Proc. Natl Acad. Sci. USA"},{"key":"uv5048_bb24","doi-asserted-by":"crossref","first-page":"3677","DOI":"10.1039\/c3tc30302k","volume":"1","author":"Lu","year":"2013","journal-title":"J. Mater. Chem. C"},{"key":"uv5048_bb25","doi-asserted-by":"crossref","first-page":"18C508","DOI":"10.1063\/1.4895543","volume":"141","author":"Lupi","year":"2014","journal-title":"J. Chem. Phys."},{"key":"uv5048_bb26","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1038\/s41586-019-1853-4","volume":"577","author":"Ma","year":"2020","journal-title":"Nature"},{"key":"uv5048_bb27","doi-asserted-by":"crossref","first-page":"095101","DOI":"10.7567\/APEX.6.095101","volume":"6","author":"Maruyama","year":"2013","journal-title":"Appl. Phys. Expr."},{"key":"uv5048_bb28","doi-asserted-by":"crossref","first-page":"2824","DOI":"10.1021\/jp9803539","volume":"102","author":"McDonald","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"uv5048_bb29","doi-asserted-by":"crossref","first-page":"1782","DOI":"10.1021\/ar800124u","volume":"41","author":"O'Keeffe","year":"2008","journal-title":"Acc. Chem. Res."},{"key":"uv5048_bb30","first-page":"294","volume":"10","author":"Onsager","year":"1960","journal-title":"Rend. Scuola Intern. Fis. `E. Fermi'"},{"key":"uv5048_bb31","doi-asserted-by":"crossref","first-page":"2680","DOI":"10.1021\/ja01315a102","volume":"57","author":"Pauling","year":"1935","journal-title":"J. Am. Chem. Soc."},{"key":"uv5048_bb32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1759-2208-2-1","volume":"2","author":"Pross","year":"2011","journal-title":"J. Syst. Chem."},{"key":"uv5048_bb33","doi-asserted-by":"crossref","first-page":"5273","DOI":"10.1021\/acs.jctc.8b00529","volume":"14","author":"Rackers","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"uv5048_bb34","doi-asserted-by":"crossref","first-page":"5933","DOI":"10.1021\/jp027815+","volume":"107","author":"Ren","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"uv5048_bb35","doi-asserted-by":"crossref","first-page":"8762","DOI":"10.1038\/s41467-025-63833-0","volume":"16","author":"Wang","year":"2025","journal-title":"Nat. Commun."},{"key":"uv5048_bb37","doi-asserted-by":"crossref","first-page":"1694","DOI":"10.1063\/1.1580101","volume":"119","author":"Zangi","year":"2003","journal-title":"J. Chem. Phys."},{"key":"uv5048_bb38","doi-asserted-by":"crossref","first-page":"5547","DOI":"10.1039\/C4TA06857B","volume":"3","author":"Zhao","year":"2015","journal-title":"J. Mater. Chem. A"},{"key":"uv5048_bb39","doi-asserted-by":"crossref","first-page":"2505","DOI":"10.1021\/ar5001549","volume":"47","author":"Zhao","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"uv5048_bb40","doi-asserted-by":"crossref","first-page":"5774","DOI":"10.1039\/C9CP06296C","volume":"22","author":"Zhong","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"uv5048_bb41","doi-asserted-by":"crossref","first-page":"5989","DOI":"10.1021\/acs.jpcb.5c01346","volume":"129","author":"Zhu","year":"2025","journal-title":"J. Phys. Chem. B"}],"container-title":["Acta Crystallographica Section A Foundations and Advances"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/a\/issues\/2026\/06\/00\/uv5048\/uv5048.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/a\/issues\/2026\/06\/00\/uv5048\/uv5048.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T10:01:19Z","timestamp":1793872879000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2053273326009629"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,6]]},"references-count":40,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2026,11]]}},"alternative-id":["S2053273326009629"],"URL":"https:\/\/doi.org\/10.1107\/s2053273326009629","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2053273326009629\/uv5048sup1.pdf","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2053273326009629\/uv5048sup2.mp4","asserted-by":"subject"}]},"ISSN":["2053-2733"],"issn-type":[{"value":"2053-2733","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,6]]},"assertion":[{"value":"Acta Crystallographica Section A: Foundations and Advances","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/a"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/a\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?uv5048","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"4 June 2026","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"15 September 2026","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"6 October 2026","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"https:\/\/scripts.iucr.org\/cgi-bin\/sendsup?uv5048"}},{"value":"\u00a9 Gudkovskikh and Kirov","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}},{"value":"IUCr licence to publish","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/journals.iucr.org\/copyright\/licencetopublish.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}