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In most previous studies, cellulose crystals were considered to be impermeable. However, this study indicates that chain-end defects provide a breakthrough for water molecules to penetrate into the cellulose crystals, allowing water molecules to form water bridges (water molecules that form hydrogen bonds with two cellulose chains simultaneously) between the cellulose molecule chains. Water bridges enhance the mechanical properties of cellulose. When more water molecules enter the space between the cellulose chains, the cellulose expands, and its mechanical properties weaken. This work provides a theoretical basis for understanding and accounting for the inevitable influence of chain-end defects on the mechanical performance of cellulose-based materials in their design and manufacturing processes.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c02750","type":"journal-article","created":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T15:01:47Z","timestamp":1789052507000},"page":"9897-9909","source":"Crossref","is-referenced-by-count":0,"title":["Simulation Insights\ninto the Mechanism of Water-Bridge\nHydrogen Bonds (Cellulose\u2013Water\u2013Cellulose) Enhancing\nthe Mechanical Properties of Cellulose Crystals"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-4578-1134","authenticated-orcid":true,"given":"Jia","family":"Wan","sequence":"first","affiliation":[{"name":"Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , , ,","place":["Changchun, China, 130022"]},{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4911-7870","authenticated-orcid":true,"given":"Chuanfu","family":"Luo","sequence":"additional","affiliation":[{"name":"Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , , ,","place":["Changchun, China, 130022"]},{"name":"University of Science and Technology of China , , ,","place":["Hefei, China, 230026"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,10]]},"reference":[{"key":"2026092408091661200_cit1","doi-asserted-by":"publisher","first-page":"1882","DOI":"10.1021\/acsnano.3c04872","article-title":"Acetylation of Nanocellulose:\nMiscibility and Reinforcement Mechanisms in Polymer Nanocomposites","volume":"18","author":"Wohlert","year":"2024","journal-title":"ACS Nano"},{"key":"2026092408091661200_cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202418992","article-title":"Molecular Chain Rearrangement of\nNatural Cellulose-Based Artificial Interphase for Ultra-Stable Zn\nMetal Anodes","volume":"64","author":"Wang","year":"2025","journal-title":"Angew. 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