Molecular process modeling and validation of a bismaleimide resin for multiscale composites design

Document Type

Article

Publication Date

9-1-2026

Abstract

Bismaleimide (BMI) resins are widely used as a matrix in high-performance polymer matrix composites used for aerospace structural applications. Despite the growing use of integrated computational materials engineering (ICME) frameworks in modern structural design to model residual stress evolution and damage during composite material processing, the cure-dependent properties of BMI remain poorly characterized, limiting their effective use as critical ICME inputs. This work is the first to produce an experimentally-validated molecular dynamics (MD) cure model of a BMI resin as a function of processing progression, thus successfully incorporating the complex and process-sensitive chemistry of the resin into a virtual cure model. MD simulations are used to simulate a virtual processing cycle which is experimentally validated using FTIR data as a function of processing time. The volumetric shrinkage, Young’s modulus, shear modulus, yield strength, and Poisson’s ratio are additionally predicted in MD and presented as a function of cure progression, providing reliable data for higher length-scale modeling and ICME-driven composites design.

Publication Title

Materials and Design

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