College of Engineering and Polymer Science

Date of Last Revision

2023-05-08 15:45:23


Chemical Engineering

Honors Course


Number of Credits


Degree Name

Bachelor of Science

Date of Expected Graduation

Spring 2023


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 the initial 2.5 million designed molecular Signatures, 512 potential solutions satisfied the specified QSPR ranges. Of the 512 potential solutions, 12 created structures that were feasible where one structure from each molecular Signature was evaluated, though many isomers can exist per structure. To prove their novelty, the Tanimoto Coefficient for each structure was analyzed with respect to the training set. Overall, this work demonstrates how CAMD was successful in the designing of new, novel azido-ester plasticizers. However, synthetization and experimentation to validate the predicted property values should be taken as next steps for this research.

Research Sponsor

Dr. Donald P. Visco, Jr.

First Reader

Dr. Fardin Khabaz

Second Reader

Ahmed Mohamed

Honors Faculty Advisor

Dr. Donald P. Visco, Jr.

Proprietary and/or Confidential Information




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