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

ABSTRACT: 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 ex

SUBMITTER: Chua J 

PROVIDER: S-EPMC6414959 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature