Date of Graduation
Master of Science in Chemistry
biodiesel, thermal cracking, pyrolysis, alternative energy, molecular dynamics, ADMP, M06-2X, methyl linoleate, density functional theory, computational, theoretical
Organic Chemistry | Other Chemistry | Physical Chemistry
With the prices of petroleum reflecting demand for this finite resource, attention has been turned to alternative sources of energy. Biodiesel, defined as fatty acid methyl esters (FAMEs), exhibits many of the same properties as conventional diesel but is derived from biological sources. FAMEs are subsequently thermally cracked to form more light-weight petrochemical products. I aim to further understand the thermal cracking procedure, at an atomic-level, in hopes that this may aid in future engineering of viable fuels. I studied the effective computational modeling of bond disassociations in the FAME methyl linoleate. Bond dissociation in a 44-reaction database with known experimental energies were used to evaluate density functional (B3LYP, M06-2X, B97D), wavefunction (MP2), and composite methods (G3 and CBS-QB3). I found that the M06-2X/ 6-31+G(d,p) model chemistry provides results comparable to the composite CBS-QB3 method at a much reduced cost. Data were then compiled for possible bond dissociations in FAME methyl linoleate. Lastly, atom-centered density propagation (ADMP) trajectory calculations were performed to obtain a statistical evaluation of thermal cracking products of methyl linoleate. As a result, I have parameterized an effective methodology to evaluate the thermal cracking process of FAMEs.
© Zachary Ryan Wilson
Wilson, Zachary Ryan, "Ab Initio Methyl Linoleate Bond Dissociation Energies: First Principles Fishing for Wise Crack Products" (2017). MSU Graduate Theses. 3109.