Atomic insight into the functionalization of cellulose nanofiber on durability of epoxy nanocomposites

作     者：Tiejun Liu Kexuan Li Ao Zhou Zechuan Yu Renyuan Qin Dujian Zou Tiejun Liu;Kexuan Li;Ao Zhou;Zechuan Yu;Renyuan Qin;Dujian Zou

作者机构：School of Civil and Environmental EngineeringHarbin Institute of TechnologyShenzhen 518055China Department of Architecture and Civil EngineeringCity University of Hong KongHong Kong 999077China School of Civil Engineering and ArchitectureWuhan University of TechnologyWuhan 430070China School of Environment and Civil EngineeringDongguan University of TechnologyDongguan 523830China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2023年第16卷第2期

页      面：3256-3266页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0822[工学-轻工技术与工程] 0702[理学-物理学] 

基　　金：supported by the National Key Research and Development Program of China(No.2021YFF0500802) the National Science Fund for Distinguished Young Scholars(No.52025081) Key Research and Development Program of Guangdong Province(No.2019B111107001) Shenzhen Science and Technology Programs(No.RCBS20200714114819352) Foundation for Distinguished Young Talents in Higher Education of Guangdong(No.2021KQNCX096) 

主　　题：nanocomposites functionalization interfacial interaction environmental degradation durability enhancement molecular dynamics 

摘      要：Chemical functionalization is an effective approach to address interfacial deterioration caused by environmental exposure in cellulose nanofiber(CNF)-epoxy ***,how functionalization affects interfacial deterioration and durability of nanocomposites in erosive environment is still *** this work,the global mechanical properties and local interfacial intermolecular behavior of pristine and functionalized CNF-reinforced nanocomposites are investigated through molecular dynamics *** results show that functionalization can enhance the interfacial energy barrier and debonding stress by 43%and 57%,*** CNF inhibits the slippage of epoxy chains,ensuring better interfacial adhesion and efficient stress transfer between fiber and *** groups promote the formation of interfacial bridging and topological structures and weaken the hydrogen bonding ability of water molecules,leading to stronger intermolecular adsorption effect and better interfacial *** epoxy molecular configuration evolution and intermolecular interactions,caused by the functionalization of CNF in the interfacial region,enhance the interfacial erosion resistance,contributing to the durability of the *** study reveals the in-depth interfacial deterioration mechanism of functionalized nanocomposites under erosive environment,inspiring a novel strategy for the design of durable CNF-reinforced nanocomposites.