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Open AccessArticle

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites

by and *
School of Transportation Science and Engineering, Beihang University, 37 Xueyuan Road, Beijing 100191, China
Author to whom correspondence should be addressed.
Nanomaterials 2017, 7(10), 324;
Received: 14 August 2017 / Revised: 8 October 2017 / Accepted: 9 October 2017 / Published: 13 October 2017
(This article belongs to the Special Issue Polymer Nanocomposites)
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. View Full-Text
Keywords: carbon nanotube; composite; moisture; mechanical property; molecular dynamics simulation carbon nanotube; composite; moisture; mechanical property; molecular dynamics simulation
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MDPI and ACS Style

Tam, L.-H.; Wu, C. Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites. Nanomaterials 2017, 7, 324.

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