Polymers have become the primary matrix material for aerospace composites. With thermoplastic and thermosets available, these materials provide stability and flexibility needed for a variety of uses. Understanding how these materials provide their desirable combination of properties as well as predict the properties for new polymers are important to their continued long term use. Molecular level simulations provide a key capability in achieving this increased knowledge. Simulation of aerospace polymer materials has been a major topic of research for decades. With the optimization of the modeling process with flexible crosslinking for network formation, polymer specific builders and automated property workflows, molecular simulation can be integrated into material development process. Molecular has the additional benefit of providing a window into the behavior of polymers that can be probed with structural analysis techniques to provide understanding in how features of the polymer relate to the properties of interest. This talk will review how simulations can be used to model aerospace thermosets and thermoplastic. Analysis of structural features such as hydrogen bonding, free volume, and density profiles will be discussed. With simulations to quickly simulate polymer matrix materials for multiple properties as well as understand structural changes with chemistry, links between chemistry and properties can be made to enable more rapid development of new chemistries as well as trouble-shoot existing materials.

Property predictions and analysis for aerospace polymers using molecular simulation

2019 Spring National Meeting

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