Next Article in Journal
Detection of Black Plastics in the Middle Infrared Spectrum (MIR) Using Photon Up-Conversion Technique for Polymer Recycling Purposes
Previous Article in Journal
A Self-Healing and Electrical-Tree-Inhibiting Epoxy Composite with Hydrogen-Bonds and SiO2 Particles
Article Menu
Issue 9 (September) cover image

Export Article

Open AccessArticle
Polymers 2017, 9(9), 430; https://doi.org/10.3390/polym9090430

Computational Thermomechanical Properties of Silica–Epoxy Nanocomposites by Molecular Dynamic Simulation

School of Electrical Engineering, Wuhan University, Wuhan 430072, China
*
Author to whom correspondence should be addressed.
Received: 12 July 2017 / Revised: 31 August 2017 / Accepted: 4 September 2017 / Published: 8 September 2017
View Full-Text   |   Download PDF [2915 KB, uploaded 8 September 2017]   |  

Abstract

Silica–epoxy nanocomposite models were established to investigate the influence of silane coupling agent on the structure and thermomechanical properties of the nanocomposites through molecular dynamics simulation. Results revealed that incorporating silica nanoparticles into a polymer matrix could improve thermomechanical properties of the composites and increase their glass transition temperature and thermal conductivity. Their thermomechanical properties were further enhanced through silane coupling agent modification on the surface of fillers. Compared with that of pure epoxy, the glass transition temperatures of the silica–epoxy composites with grafting ratios of 5% and 10% increased by 17 and 28 K, respectively. The thermal conductivities of the two models at room temperature respectively increased by 60.0% and 67.1%. At higher temperature 450 K, thermal conductivity of the nanocomposite model with a high grafting ratio of 10% demonstrated a considerable increase of approximately 50% over the pure epoxy resin (EP) model. The elastic and shear modulus of the nanocomposite models decreased at temperatures below their glass transition temperatures. These observations were further addressed in the interpretation from three aspects: segmental mobility capability, radial distribution function, and free volume fraction. Our computational results are largely consistent with existing experimental data, and our simulation model got fully validated. View Full-Text
Keywords: silica–epoxy; glass transition temperature; grafting ratio; thermal conductivity; mechanical properties silica–epoxy; glass transition temperature; grafting ratio; thermal conductivity; mechanical properties
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Zhang, X.; Wen, H.; Wu, Y. Computational Thermomechanical Properties of Silica–Epoxy Nanocomposites by Molecular Dynamic Simulation. Polymers 2017, 9, 430.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Polymers EISSN 2073-4360 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top