This white paper presents a multiscale modeling framework for designing and characterizing fiberreinforced composites using technologies from Schrödinger and Ansys. By combining molecular modeling, numerical homogenization, and finite element analysis, engineers can predict the effective properties of composites from the length scales of molecular dynamics (MD) to structural analysis. This integrated approach significantly reduces design time and cost while improving the accuracy of material characterization.

The methodology described herein enables virtual screening of chemistries, evaluation of various design parameters, and a deeper understanding of variations in material properties. Benefits include reduced cost, accelerated development, improved design accuracy, and the ability to prototype and optimize products more efficiently. The partnership between Schrödinger and Ansys enables the development and implementation of this multiscale modeling framework, providing engineers with a powerful tool for virtual material identification and characterization.