Session: 03-06: Materials Development Using Artificial Intelligence

Paper Number: 121400

121400 - Designing High Temperature Vitrimers for Aerospace Applications Using Machine Leaning and Molecular Dynamics 

Vitrimer is a new class of healable polymers that combine the recyclability from thermoplastics and mechanical properties from thermosets. The dynamic covalent adaptive networks (CANs) allow the constituents of polymer chains to “unlink” and “relink” similar to Lego blocks upon external stimuli such as heating; this provides vitrimers the ability of healing while preserving the number of crosslinks. To date, vitrimer chemistries are restrained to commercially available chemicals, which consequently limit the thermo-mechanical response of these polymers and the widespread usage in aerospace industry. Therefore, a framework that can discover new chemistries with high thermo-mechanical properties would be pivotal for realization of these polymers in the aerospace industry. The combinatorial nature and molecular variety of vitrimers make it both challenging and promising to design new vitrimers. Here we present an integrated molecular dynamics (MD)-machine learning (ML) framework for inverse design of vitrimers with high T_g for aerospace applications. We build a dataset of one million vitrimers and calculate T_g on ~8,000 of them by high throughput MD simulations using non-reactive force fields. A Gaussian process model is employed to calibrate MD-calculated T_g to experimental T_g based on ~300 polymers with available experimental data in the literature. We encode the structural and property information of vitrimers to a low-dimensional latent space and optimize latent vectors to propose new vitrimers which are validated by MD simulations. Our framework shows high accuracy and efficiency in discovering novel vitrimers suitable for aerospace applications. We anticipate our model to be a starting point for polymer design through combination of MD and ML. The proposed framework provides a tool for synthetic polymer chemists to design novel chemistries with targeted applications.

Presenting Author: Aniruddh Vashisth University of Washington

Presenting Author Biography: Aniruddh Vashisth is an assistant professor in Mechanical Engineering at University of Washington. His main areas of interest in Advanced Composite Materials are sustainable toughened composites, energy efficient manufacturing, and nano-structure-property relationship. His group will focus on understanding the underlying physics of advanced composites using a closely coupled experimental and theoretical approach. His work has applications in mechanical, aerospace, materials, and transportation industries.