Session: 03-08-01: Micromechanics and Multiscale Modeling

Paper Number: 124118

124118 - Process Modeling of a Bismaleimide Thermoset Using Molecular Dynamics Simulation 

Bismaleimide (BMI) resins have seen increased use as a thermoset polymer matrix material in structural aerospace composites as a result of their excellent thermomechanical properties and low specific weight that arise from the complex structural features of the BMI matrix. High performance composite design approaches offer insights into residual matrix stresses and thermomechanical property evolution within the composite at multiple length scales, providing more accurate predictions of a laminate’s durability and performance when subject to thermal and mechanical loads. This design methodology relies on molecular-scale simulations to predict matrix properties as a function of degree of cure, however an accurate cure model is not yet available for BMI resins due to their complex crosslink structure, preventing accurate performance predictions at larger length scales.

In this study, all-atom Molecular Dynamics (MD) simulations were used to model the polymerization of a modern BMI thermoset resin commonly used in aerospace structures as well as to predict the bulk properties of the matrix for later use in a multiscale model. The complex crosslinking chemistry of the resin was simplified down to three reactions as a proof-of-concept, and polymerization was implemented through the REACTER utility in LAMMPS utilizing the Interface Force Field. These MD simulations provided predictions of physical and thermomechanical properties as a function of degree of cure and temperature, and were then evaluated against available experimental data to verify the model’s performance.

Presenting Author: Trevor Wavrunek Michigan Technological University

Presenting Author Biography: Trevor Wavrunek is a second year Ph.D. student at Michigan Technological University in the Department of Mechanical Engineering - Engineering Mechanics. His current research utilizes Molecular Dynamics simulations to predict the thermomechanical properties of engineering thermoplastics to aid in aerospace composite design. Trevor's research is conducted under the supervision of Dr. Gregory Odegard and contributes to the objectives of the Institute for Ultra-Strong Composites by Computational Design (US-COMP).