Engineering Commons^™

Utilizing Computer-Aided Molecular Design With Azido-Ester Plasticizers, Justin Ebert

Williams Honors College, Honors Research Projects

The goal of this project was to utilize Computer-Aided Molecular Design (CAMD) using the Signature molecular descriptor to inversely design optimized azido-ester plasticizers. Azido-ester plasticizers are used to modify the mechanical properties of propellant and explosive formulations. With the assistance of quantitative structure-property relationships, QSPRs, and two types of constraint equations, these new, novel plasticizers have the potential to possess optimal physical and chemical properties. Properties investigated in this work were decomposition temperature, heat of formation, glass transition temperature, and molecular weight. These properties were chosen for their importance when formulating propellants or explosives. After the filters were applied to …