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The results indicate that when the number of lignin chains is below 20 mol, interfacial interactions dominate the reinforcement behavior of the system, and chain-segment extensibility, system packing efficiency, network confinement, and mechanical properties exhibit positive correlations with lignin chain number. When the number of lignin chains reaches 20 mol, lignin agglomeration becomes the dominant factor governing the reinforcement behavior, resulting in negative correlations between these structural characteristics and mechanical properties. Furthermore, increasing the lignin degree of polymerization enhances lignin-chain extensibility, system packing efficiency, network chain density, and mechanical properties, with interfacial interactions serving as the primary contributor to reinforcement. These findings provide a theoretical foundation for the design and enhancement of composite materials.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c03828","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T16:01:44Z","timestamp":1790179304000},"page":"10758-10770","source":"Crossref","is-referenced-by-count":0,"title":["Revealing Interaction\nMechanisms between Mechanical\nProperties and Structural Conformations\u2013Interfacial Interactions\nin Materials Using Molecular Dynamics Simulations: A Natural Rubber\u2013Lignin\nComposite Case"],"prefix":"10.1021","volume":"130","author":[{"given":"Hua","family":"Long","sequence":"first","affiliation":[{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]},{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junjie","family":"Lei","sequence":"additional","affiliation":[{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinze","family":"Dai","sequence":"additional","affiliation":[{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]},{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fangjun","family":"Chen","sequence":"additional","affiliation":[{"name":"Wuhan Institute of Technology , , ,","place":["Wuhan, China, 430205"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0408-1149","authenticated-orcid":true,"given":"Weifeng","family":"Liu","sequence":"additional","affiliation":[{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]},{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-1130-7450","authenticated-orcid":true,"given":"Qingang","family":"Xiong","sequence":"additional","affiliation":[{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]},{"name":"South China University of Technology , , ,","place":["Guangzhou, China, 510641"]},{"name":"Wuhan Institute of Technology , , ,","place":["Wuhan, China, 430205"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8765-7061","authenticated-orcid":true,"given":"Xueqing","family":"Qiu","sequence":"additional","affiliation":[{"name":"Guangdong University of Technology , , ,","place":["Guangzhou, China, 510006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fengshan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Shandong Huatai Paper Industry Shareholding, Ltd. , ,","place":["Dongying, China, 257300"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanchao","family":"Zhao","sequence":"additional","affiliation":[{"name":"Rachem (China) Co, Ltd. , ,","place":["Shanghai, China, 201507"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"issue":"11","key":"2026100809095839800_cit1","doi-asserted-by":"publisher","first-page":"4209","DOI":"10.1021\/acs.macromol.9b00128","article-title":"Chemical Bond\nScission and Physical Slippage in the Mullins Effect\nand Fatigue Behavior of Elastomers","volume":"52","author":"Wan","year":"2019","journal-title":"Macromolecules"},{"issue":"7","key":"2026100809095839800_cit2","doi-asserted-by":"publisher","first-page":"4160","DOI":"10.1039\/D5CS01220A","article-title":"Fundamental understanding of electrochemical\nenergy storage devices via in situ or operando characterization","volume":"55","author":"Das","year":"2026","journal-title":"Chem. 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