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Open AccessArticle

A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties

by Janel Chua 1 and Qingsong Tu 2,*
1
DSO National Laboratories, Singapore 118225, Singapore
2
Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720, USA
*
Author to whom correspondence should be addressed.
Polymers 2018, 10(1), 64; https://doi.org/10.3390/polym10010064
Received: 6 December 2017 / Revised: 4 January 2018 / Accepted: 8 January 2018 / Published: 11 January 2018
In this work, molecular dynamics (MD) and molecular mechanics (MM) simulations are used to study well-equilibrated models of 4,4′-bis(3,4-dicyanophenoxy)biphenyl (BPh)–1,3-bis(3-aminophenoxy)benzene (m-APB) phthalonitrile (PN) system with a range of crosslink densities. A cross-linking technique is introduced to build a series of systems with different crosslink densities; several key properties of this material, including thermal expansion, mechanical properties and dielectric properties are studied and compared with experimental results. It is found that the coefficient of linear thermal expansion predicted by the model is in good agreement with experimental results and indicative of the good thermal stability of the PN polymeric system. The simulation also shows that this polymer has excellent mechanical property, whose strength increases with increasing crosslink density. Lastly and most importantly, the calculated dielectric constant—which shows that this polymer is an excellent insulating material—indicates that there is an inverse relation between cross-linking density and dielectric constant. The trend gave rise to an empirical quadratic function which can be used to predict the limits of attainable dielectric constant for highly crosslinked polymer systems. The current computational work provides strong evidence that this polymer is a promising material for aerospace applications and offers guidance for experimental studies of the effect of cross-linking density on the thermal, mechanical and dielectric properties of the material. View Full-Text
Keywords: phthalonitrile polymer; cross-linking density; molecular dynamics; thermal expansion; dielectric constant phthalonitrile polymer; cross-linking density; molecular dynamics; thermal expansion; dielectric constant
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MDPI and ACS Style

Chua, J.; Tu, Q. A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties. Polymers 2018, 10, 64.

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