Gasoline production from Soybean derived biodiesel will be Investigated computationally. "Green petroleum" has great marketing potential for Missouri soybean producers.

Simply stated, we will computationally simulate the pyrolysis of biodiesel into the chemical constituents of gasoline and other chemicals of interest to the chemical community (called fine chemicals, which would include, e.g., plastic precursors).

Year 1 (Academic Year 2020 – 2021)
i. Produce flexible 3D structure for computations
ii. Optimize flexibility of 3D structure
iii. Start preliminary simulations standardizing temperature
iv. Conclude preliminary simulations to standardize temperature
v. Start production simulations with flexible 3D structure and standardized temperature
vi. Continue production simulations
vii. Continue determination of statistical significance based on accumulated results
viii. Present preliminary results at Midwest regional meeting of the American Chemical Society
ix. Start pattern recognition of common products
x. Continue production simulations
xi. Continue determination of statistical significance based on accumulated results
xii. Present preliminary results (student and PI, separately) at National meeting of the American Chemical Society

Updated April 27, 2021:
Gasoline and diesel fuels make up the backbone of transportation in the U.S. Finding alternatives to petroleum will extend our finite supply, providing more choices at the pump and more opportunities for farmers.

Soybean oil can be used to produce biodiesel, an alternative fuel source for diesel engines.

There is a chemical process, termed “cracking”, that can convert soybean oil and soybean-based biodiesel into gasoline. The cracking process involves heating the raw input in an oxygen-deprived environment. The cracking process takes time and quite a lot of heating. We used quantum chemistry to simulate the cracking process – including the time required, the heat required, and even the identity of the raw input compounds. These simulations will help determine the patterns in the resulting product to optimize gasoline production from soybeans.

Our simulations match experimental works quite well in our comparisons (carbon monoxide and carbon dioxide are
critical components used to monitor the cracking). They showed varied ways that gasoline components can be created
from soybean oil in all its chemical detail. Amazingly we also see products critical to creating plastics.

Much more work is required to determine optimal temperature and pressure as well as ideal input material. This data will come fast as we push from our current realm of quantum chemistry into our future realm of artificial intelligence. We do all this with our focus on gasoline production from a carbon-neutral source like soybean oil so that we may continue use of gasoline and diesel engines.

Through support of this research, MSMC is supporting investigation of a “green” source of gasoline – clearly a high-impact topic with huge marketing potential. Further, presentation of results collected during the work described herein will be accompanied by attribution to MSMC. This attribution will increase exposure to MSMC within the chemistry community at Missouri State, in the Midwest region, and even on the national scale.