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

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          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.

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                Author and article information

                Journal
                Polymers (Basel)
                Polymers (Basel)
                polymers
                Polymers
                MDPI
                2073-4360
                08 September 2017
                September 2017
                : 9
                : 9
                : 430
                Affiliations
                School of Electrical Engineering, Wuhan University, Wuhan 430072, China; wenhao198711@ 123456163.com (H.W.); wuyunjian@ 123456whu.edu.cn (Y.W.)
                Author notes
                [* ]Correspondence: xiaoxing.zhang@ 123456outlook.com ; Tel.: +86-136-2727-5072
                Author information
                https://orcid.org/0000-0001-5872-2039
                Article
                polymers-09-00430
                10.3390/polym9090430
                6418791
                30965735
                e94c795f-3490-481f-be2d-b6b737bd7034
                © 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/).

                History
                : 12 July 2017
                : 04 September 2017
                Categories
                Article

                silica–epoxy,glass transition temperature,grafting ratio,thermal conductivity,mechanical properties

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