Molecular mechanics of the moisture effect on epoxy/carbon nanotube nanocomposites
File(s)
Author(s)
Tam, Lik-ho
Wu, Chao
Type
Journal Article
Abstract
The strong structural integrity of polymer nanocomposite is influenced in the moist environment; but the fundamental mechanism is unclear, including the basis for the interactions between the absorbed water molecules and the structure, which prevents us from predicting the durability of its applications across multiple scales. In this research, a molecular dynamics model of the epoxy/single-walled carbon nanotube (SWCNT) nanocomposite is constructed to explore the mechanism of the moisture effect, and an analysis of the molecular interactions is provided by focusing on the hydrogen bond (H-bond) network inside the nanocomposite structure. The simulations show that at low moisture concentration, the water molecules affect the molecular interactions by favorably forming the water-nanocomposite H-bonds and the small cluster, while at high concentration the water molecules predominantly form the water-water H-bonds and the large cluster. The water molecules in the epoxy matrix and the epoxy-SWCNT interface disrupt the molecular interactions and deteriorate the mechanical properties. Through identifying the link between the water molecules and the nanocomposite structure and properties, it is shown that the free volume in the nanocomposite is crucial for its structural integrity, which facilitates the moisture accumulation and the distinct material deteriorations. This study provides insights into the moisture-affected structure and properties of the nanocomposite from the nanoscale perspective, which contributes to the understanding of the nanocomposite long-term performance under the moisture effect.
Date Issued
2017-10
Date Acceptance
2017-10-09
Citation
Nanomaterials, 2017, 7 (10)
ISSN
2079-4991
Publisher
MDPI AG
Journal / Book Title
Nanomaterials
Volume
7
Issue
10
Copyright Statement
© 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000414916100042&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
ATOMISTIC SIMULATION
carbon nanotube
Chemistry
Chemistry, Multidisciplinary
composite
CROSS-LINKING
DYNAMICS SIMULATION
EPOXY-RESIN
GLASS-TRANSITION TEMPERATURE
Materials Science
Materials Science, Multidisciplinary
mechanical property
moisture
molecular dynamics simulation
Nanoscience & Nanotechnology
Physical Sciences
Physics
Physics, Applied
POLYMER COMPOSITES
Science & Technology
Science & Technology - Other Topics
SINGLE
SYSTEM
Technology
WALLED CARBON NANOTUBE
WATER INFLUENCE
Publication Status
Published
Article Number
324
Date Publish Online
2017-10-13