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The hydrogel was systematically characterized by FTIR, SEM, XPS, and BET analyses, confirming its interconnected porous network and functional group composition. Under optimized conditions (adsorbent dosage = 0.1 g, pH = 6, RhB concentration = 65 mg\u00b7L\u22121, and T = 298.15 \u00b1 2 K), the maximum adsorption capacity reached 15.88 mg\u00b7g\u22121. Kinetic analysis showed that the pseudo-second-order model best described the adsorption behavior under optimal conditions, indicating that the uptake of RhB is governed by multiple interaction mechanisms rather than simple physisorption alone. The equilibrium data were best fitted by the Freundlich isotherm (R2 = 0.976), indicating surface heterogeneity of the hydrogel. Thermodynamic evaluation revealed an endothermic (\u0394H = 28.38 \u00b1 4.40 kJ\u00b7mol\u22121), with adsorption efficiency improving at elevated temperatures. The hydrogel retained appreciable adsorption capacity after three adsorption\u2013desorption cycles (5.78 mg\u00b7g\u22121 at the third cycle). Density functional theory (DFT) calculations identified -COOH and -NH2 groups as the primary active sites, and molecular electrostatic potential analysis confirmed that electrostatic interactions between the negatively charged hydrogel surface and cationic RhB drive the initial adsorption. Molecular dynamics (MD) simulations over 100 ns further demonstrated that van der Waals forces constitute the dominant driving force, supplemented by electrostatic interactions and hydrogen bonding, with the hydrogel\u2019s cross-linked network stabilizing adsorbed RhB molecules. The integrated experimental computational approach provides a comprehensive mechanistic understanding of RhB adsorption on PVA\/CCTS hydrogel, offering guidance for the rational design of polysaccharide-based adsorbents for dye-contaminated wastewater treatment.<\/jats:p>","DOI":"10.3390\/molecules31101619","type":"journal-article","created":{"date-parts":[[2026,5,11]],"date-time":"2026-05-11T15:39:32Z","timestamp":1778513972000},"page":"1619","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Adsorption Behavior and Mechanism of Rhodamine B on a Polyvinyl Alcohol\/Carboxymethyl Chitosan Hydrogel: Integrated Experimental and Computational Study"],"prefix":"10.3390","volume":"31","author":[{"given":"Shi","family":"Yi","sequence":"first","affiliation":[{"name":"Hunan Automotive Engineering Vocational University, Zhuzhou 412001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qingyun","family":"Li","sequence":"additional","affiliation":[{"name":"College of Life Science and Technology, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinrui","family":"Zhu","sequence":"additional","affiliation":[{"name":"College of Ecology and Environment, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuxin","family":"Li","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ting","family":"Hu","sequence":"additional","affiliation":[{"name":"College of Life Science and Technology, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinyi","family":"Huang","sequence":"additional","affiliation":[{"name":"College of Ecology and Environment, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiazheng","family":"Luo","sequence":"additional","affiliation":[{"name":"College of Life Science and Technology, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongbo","family":"Xiao","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-0206-9833","authenticated-orcid":false,"given":"Yihui","family":"Zhou","sequence":"additional","affiliation":[{"name":"Hunan Automotive Engineering Vocational University, Zhuzhou 412001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bo","family":"Wang","sequence":"additional","affiliation":[{"name":"Research Center of Advanced Materials and Green Energy, Jiangxi Institute of Technology, Nanchang 330098, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9830-6176","authenticated-orcid":false,"given":"Rongkui","family":"Su","sequence":"additional","affiliation":[{"name":"College of Ecology and Environment, Central South University of Forestry and Technology, Changsha 410004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiping","family":"Lei","sequence":"additional","affiliation":[{"name":"Hunan Automotive Engineering Vocational University, Zhuzhou 412001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"175907","DOI":"10.1016\/j.jallcom.2024.175907","article-title":"Use of magnetic nanoparticles of iron oxide and their derivatives in the adsorption of rhodamine 6G and rhodamine B dyes","volume":"1005","author":"Damasceno","year":"2024","journal-title":"J. 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