{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T09:43:09Z","timestamp":1785404589718,"version":"3.56.0"},"reference-count":52,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T00:00:00Z","timestamp":1784851200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2025MD774068"],"award-info":[{"award-number":["2025MD774068"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"award":["2025MD774068"],"award-info":[{"award-number":["2025MD774068"]}],"id":[{"id":"https:\/\/ror.org\/0426zh255","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Postdoctoral Fellowship Program of China Postdoctoral Science Foundation","award":["GZC20252614"],"award-info":[{"award-number":["GZC20252614"]}]},{"award":["GZC20252614"],"award-info":[{"award-number":["GZC20252614"]}],"id":[{"id":"https:\/\/ror.org\/0426zh255","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Guangxi University of Chinese Medicine Doctoral Research Startup Fund Project","award":["2023BS059"],"award-info":[{"award-number":["2023BS059"]}]},{"award":["2023BS059"],"award-info":[{"award-number":["2023BS059"]}],"id":[{"id":"https:\/\/ror.org\/024v0gx67","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Changsha Proteincreat Biotechnology Co., Ltd"},{"name":"the Engineering Research Center of Innovative Drug of Traditional Chinese and Zhuang Yao Medicine, Ministry of Education","award":["ZYZYY2025006"],"award-info":[{"award-number":["ZYZYY2025006"]}]},{"name":"Guangxi Young Elite Scientist Sponsorship Program","award":["GXYESS2026084"],"award-info":[{"award-number":["GXYESS2026084"]}]},{"DOI":"10.13039\/501100004735","name":"Hunan Provincial Natural Science Foundation of China","doi-asserted-by":"crossref","award":["2026JJ50381"],"award-info":[{"award-number":["2026JJ50381"]}],"id":[{"id":"10.13039\/501100004735","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Small-molecule blending is an effective strategy for improving the mechanical properties of poly(vinyl alcohol) (PVA). However, the influence of structural differences among phenolics on the toughening mechanism remains unclear. In this study, we systematically investigated the reinforcing effects of three trihydroxy-phenolics (apigenin, galangin, and baicalein) on PVA hydrogels by combining molecular simulations with experimental validation. Molecular simulations predicted that H-bonding crosslinking between phenolics and PVA chains is the central reinforcement mechanism, and that the spatial arrangement of hydroxyl groups and the competition between intermolecular H-bonding ultimately determine the performance. Structural characterization and experimental validation showed that apigenin, owing to the dispersed spatial distribution of its three hydroxyl groups, exhibits stronger H-bonding crosslinking ability and achieves the most significant reinforcement. After a single freeze\u2013thaw cycle, all trihydroxy-phenolics\/PVA composite hydrogels exhibited markedly better mechanical properties than pure PVA hydrogels, with the following strength order: apigenin\/PVA &gt; galangin\/PVA \u2248 baicalein\/PVA. This study provides a rapid and efficient theoretical model and a reference case for small-molecule toughened PVA hydrogels.<\/jats:p>","DOI":"10.3390\/molecules31152595","type":"journal-article","created":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T05:49:27Z","timestamp":1785131367000},"page":"2595","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Simulation-Guided Design of H-Bonding-Reinforced Trihydroxy-Phenolics\/Poly(vinyl alcohol) Composite Hydrogel"],"prefix":"10.3390","volume":"31","author":[{"given":"Jie","family":"Chen","sequence":"first","affiliation":[{"name":"Guangxi Universities Engineering Research Center for Innovative Product Development of Regional Priority Diseases, Guangxi University of Chinese Medicine, Nanning 530001, China"},{"name":"Institute of Traditional Chinese and Zhuang-Yao Ethnic Medicine, Guangxi University of Chinese Medicine, Nanning 530001, China"},{"name":"Engineering Research Center of Innovative Traditional Chinese, Zhuang and Yao Materia Medica, Ministry of Education, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yishao","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fujing","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fangming","family":"Zou","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0855-644X","authenticated-orcid":false,"given":"Shunmei","family":"He","sequence":"additional","affiliation":[{"name":"School of Chemistry and Material Science, Hunan Agricultural University, Changsha 410083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianwen","family":"Song","sequence":"additional","affiliation":[{"name":"Institute of Traditional Chinese and Zhuang-Yao Ethnic Medicine, Guangxi University of Chinese Medicine, Nanning 530001, China"},{"name":"Engineering Research Center of Innovative Traditional Chinese, Zhuang and Yao Materia Medica, Ministry of Education, Nanning 530001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1730","DOI":"10.1021\/acs.langmuir.5c05814","article-title":"Self-Shaping PVA\/CMC Hydrogel for Gentle Cleaning of Harmful Patina on Bronze Relics","volume":"42","author":"Gao","year":"2026","journal-title":"Langmuir"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"125014","DOI":"10.1016\/j.carbpol.2026.125014","article-title":"Stretch-oriented chitosan\/PVA-based anisotropic double network hydrogel curing by annealing and rehydration for wearable strain sensors","volume":"379","author":"Gao","year":"2026","journal-title":"Carbohydr. 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