Counting Entanglements: Computational Insights into Thermoplastic Composite Strength
Faculty Mentor Information
Dr. Eric Jankowski (Mentor), Boise State University
Abstract
Carbon fiber composite materials that have thermoplastic matrices have the potential to transform aerospace manufacturing because these materials can be welded together unlike composites made with thermoset matrices. Of utmost importance to the mechanical strength of these welded thermoplastics is the entanglement of the polymer chains at the weld interface. Molecular simulations developed by our lab enable the nanoscale details of these welds to be better understood, and despite its seeming simplicity, counting the number of chains that are tangled up and contributing to the mechanical strength of a weld is not presently straightforward. In this work we examine performance considerations of the pyknotID library and develop a test suite to validate entanglement counts of aerospace polymers. We report on the computational cost as a function of system size and correlations between polymer structure and mechanical strength.
Counting Entanglements: Computational Insights into Thermoplastic Composite Strength
Carbon fiber composite materials that have thermoplastic matrices have the potential to transform aerospace manufacturing because these materials can be welded together unlike composites made with thermoset matrices. Of utmost importance to the mechanical strength of these welded thermoplastics is the entanglement of the polymer chains at the weld interface. Molecular simulations developed by our lab enable the nanoscale details of these welds to be better understood, and despite its seeming simplicity, counting the number of chains that are tangled up and contributing to the mechanical strength of a weld is not presently straightforward. In this work we examine performance considerations of the pyknotID library and develop a test suite to validate entanglement counts of aerospace polymers. We report on the computational cost as a function of system size and correlations between polymer structure and mechanical strength.