Date of Graduation
Summer 2023
Degree
Master of Science in Chemistry
Department
Chemistry and Biochemistry
Committee Chair
Matthew Siebert
Abstract
The process of extracting and refining crude oil is both expensive and environmentally hazardous. The synthesis of biodiesel sourced from vegetable oils is a renewable process and less hazardous to the environment. Therefore, we seek to understand the pyrolysis procedure at an atomic level in hopes of optimizing future fuel viability. Herein, I analyze methyl stearate (a component of biodiesel) using an in-house database of ab initio trajectories, each simulating 1.0 ps (with 1.0 fs resolution). These jobs were observed for significant bond-breaking/forming events, the type of fragments produced, and the exact position and time for each event. Statistical analysis was performed on the data to coalesce significant pathways. Programs that employ density functional theory were used to determine their thermodynamic properties with increased accuracy. Understanding the unique characteristics of these fragments is important in engineering future biodiesel formulations as a source of alternative energy
Keywords
transesterification, methyl esters, density functional theory, molecular dynamics, simulations
Subject Categories
Chemistry | Computational Chemistry | Physical Sciences and Mathematics
Copyright
© Sarah J. Adeoye
Recommended Citation
Adeoye, Sarah J., "The Future of Alternative Energy? Simulating Methyl Stearate Pyrolysis via Molecular Dynamic Processes" (2023). MSU Graduate Theses. 3882.
https://bearworks.missouristate.edu/theses/3882
