Date of Graduation

Summer 2020


Master of Science in Chemistry



Committee Chair

Matthew Siebert


petroleum, biodiesel, pyrolysis, DFT, Ergodicity, molecular dynamics, simulation, computation

Subject Categories

Organic Chemistry | Physical Chemistry


Petroleum products are found in all walks of life. From the plastic casing on a cell phone to the gasoline that runs most vehicles, a lot is derived from petroleum. Ubiquitous use of petroleum has adversely affected the environment. Toxic substances such as SOx and NOx are released into the atmosphere during the processing and usage of petroleum products, which contributes to global warming. Inevitable oil spills cause devastating effects to marine ecosystems. The rate of regeneration of petroleum is much slower than the rate of usage that would lead to it being exhausted in the recent future. Hence, a more sustainable and ecological source of energy is needed. Biodiesels are one of the common sources of alternate fuel. They are mainly composed of Fatty Acid Methyl Esters (FAMEs) and are synthesized by transesterification of triglycerides found in various food oils for example soybean oil and canola oil in presence of methanol. Biodiesels claim some advantages over conventional fuels namely lower SOx and CO2 emissions, high flash point and cetane number, biodegradable characteristics and non-toxic nature. But there are various disadvantages to it as well. FAMEs have higher NOx emission than petroleum fuel, they gel at temperatures routinely reached in the United States (leading to clogged fuel filters), they dislodge previously deposited carbon due to surfactant properties, and they are more expensive to produce. A solution to usability of FAMEs is pyrolysis or thermal cracking. Pyrolysis or thermal cracking into smaller compounds that include petroleum products like plastic precursors and gasoline. Simulations at the (DFT) M06-2X/6-31G+(d,p) level of theory show promising correlation to experimental work. Herein, the FAME methyl oleate is studied. Methyl oleate is the most abundant FAME in canola oil, the largest source of biodiesel in Europe. Results from the simulations show formation of long alkyl chains, some containing a free radical, carbon monoxide and cyclic products including 3-membered rings.


© Arkanil Roy

Open Access