College
College of Engineering and Polymer Science
Date of Last Revision
2023-05-08 15:45:23
Major
Chemical Engineering
Honors Course
4200:497
Number of Credits
3
Degree Name
Bachelor of Science
Date of Expected Graduation
Spring 2023
Abstract
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
No
Recommended Citation
Ebert, Justin, "Utilizing Computer-Aided Molecular Design with Azido-Ester Plasticizers" (2023). Williams Honors College, Honors Research Projects. 1659.
https://ideaexchange.uakron.edu/honors_research_projects/1659