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Nano Research 2023, 16(2): 3256-3266 https://doi.org/10.1007/s12274-022-4864-7
Research Article | Issue | Published: 21 September 2022

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

Show Author's Information Tiejun Liu1,  Kexuan Li1,  Ao Zhou1,2( ),  Zechuan Yu3,  Renyuan Qin4,  Dujian Zou1
School of Civil and Environmental Engineering, Harbin Institute of Technology, Shenzhen 518055, China
Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong 999077, China
School of Civil Engineering and Architecture, Wuhan University of Technology, Wuhan 430070, China
School of Environment and Civil Engineering, Dongguan University of Technology, Dongguan 523830, China
Keywords:
nanocomposites, molecular dynamics, functionalization, interfacial interaction, environmental degradation, durability enhancement
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Nanocomposites
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Liu T, Li K, Zhou A, et al. Atomic insight into the functionalization of cellulose nanofiber on durability of epoxy nanocomposites. Nano Research, 2023, 16(2): 3256-3266. https://doi.org/10.1007/s12274-022-4864-7
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Abstract Full text About this article

Chemical functionalization is an effective approach to address interfacial deterioration caused by environmental exposure in cellulose nanofiber (CNF)-epoxy nanocomposites. However, how functionalization affects interfacial deterioration and durability of nanocomposites in erosive environment is still lacked. In this work, the global mechanical properties and local interfacial intermolecular behavior of pristine and functionalized CNF-reinforced nanocomposites are investigated through molecular dynamics simulations. The results show that functionalization can enhance the interfacial energy barrier and debonding stress by 43% and 57%, respectively. Functionalized CNF inhibits the slippage of epoxy chains, ensuring better interfacial adhesion and efficient stress transfer between fiber and matrix. Functional 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 integrity. The 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 nanocomposites. This 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.


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About this article

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

Show Author's information Tiejun Liu1, Kexuan Li1, Ao Zhou1,2( ), Zechuan Yu3, Renyuan Qin4, Dujian Zou1
School of Civil and Environmental Engineering, Harbin Institute of Technology, Shenzhen 518055, China
Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong 999077, China
School of Civil Engineering and Architecture, Wuhan University of Technology, Wuhan 430070, China
School of Environment and Civil Engineering, Dongguan University of Technology, Dongguan 523830, China

Abstract

Chemical functionalization is an effective approach to address interfacial deterioration caused by environmental exposure in cellulose nanofiber (CNF)-epoxy nanocomposites. However, how functionalization affects interfacial deterioration and durability of nanocomposites in erosive environment is still lacked. In this work, the global mechanical properties and local interfacial intermolecular behavior of pristine and functionalized CNF-reinforced nanocomposites are investigated through molecular dynamics simulations. The results show that functionalization can enhance the interfacial energy barrier and debonding stress by 43% and 57%, respectively. Functionalized CNF inhibits the slippage of epoxy chains, ensuring better interfacial adhesion and efficient stress transfer between fiber and matrix. Functional 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 integrity. The 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 nanocomposites. This 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.

Keywords: nanocomposites, molecular dynamics, functionalization, interfacial interaction, environmental degradation, durability enhancement

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Publication history
Copyright
Acknowledgements

Publication history

Received: 11 May 2022
Revised: 03 August 2022
Accepted: 04 August 2022
Published: 21 September 2022
Issue date: February 2023

Copyright

© Tsinghua University Press 2022

Acknowledgements

Acknowledgements

This work was 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); and Foundation for Distinguished Young Talents in Higher Education of Guangdong (No. 2021KQNCX096).

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