Date of Graduation
Master of Science in Chemistry
Chemistry and Biochemistry
With the rapid depletion of the world’s supply of fossil fuels, especially petroleum products, petroleum prices have risen by approximately 800% between the 1970s and now and are projected to continue rising. It is also expected that the world’s consumption of energy will increase commensurate with its growing population. Although biodiesel is a good renewable alternative, it has its limitations including high production costs and poor low-temperature performance. We seek to improve conventional biodiesel with pyrolysis to produce low molecular-weight compounds with high energy densities. Understanding the pyrolysis path on the atomic scale is key as it will allow us to determine and engineer adequate reactants that maximize yield of desired energy producing molecules. An in-house generated database of 100 ab initio trajectories of methyl linoleate were examined for significant bond-breaking and bond-forming events. The times of the events and the position in the molecule were logged. These are tested against an in-house computer-automated analysis method, and comparison of the results will be presented. Quantum chemical techniques were also used to compute thermodynamic properties of the resulting fragments.
biodiesel, fatty-acid methyl esters, methyl linoleate, molecular dynamics, pyrolysis
Computational Chemistry | Organic Chemistry
© Elson Osakpolor Eguaosa
Eguaosa, Elson Osakpolor, "Renewable Fuels: Molecular Dynamics Investigations Into Pyrolysis of Methyl Linoleate" (2023). MSU Graduate Theses. 3908.