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Methods For Computing Rovibrational Spectral Data With Applications To Inorganic Oxides And Hydrocarbons, Alexandria Watrous
Methods For Computing Rovibrational Spectral Data With Applications To Inorganic Oxides And Hydrocarbons, Alexandria Watrous
Honors Theses
Computational chemistry focuses on finding solutions to the time-independent Schrödinger equation for systems of interest to study their molecular properties such as rovibrational spectral data. Any molecule containing more than one electron cannot be solved explicitly but coupled cluster theory offers one of the best approximations. One such application of this method is to molecules of astrochemical interest to support observation and experimental data. Chapters 2, 3, and 4 look at the performance of new couple cluster theory methods including composite and hybrid methods for ground and excited state rovibrational data. Chapters 5 - 9 use the previously mentioned methods …
Assessing Interatomic Potentials For Molecular Dynamics Simulation Of Soybean Oil Pyrolysis, Tanner Garrett Rust
Assessing Interatomic Potentials For Molecular Dynamics Simulation Of Soybean Oil Pyrolysis, Tanner Garrett Rust
MSU Graduate Theses
The world today relies on hydrocarbon combustion for many reasons, including its high energy density that provides ease of transportation. However, hydrocarbons sourced from fossil fuels are not expected to last forever. Biodiesel, a renewable alternative, has many attractive benefits but comes with other downsides. Biodiesel can gel in cold environments and may leave residue in an engine. Pyrolysis of biodiesel has shown promise in addressing these common detriments. Inducing pyrolysis on biodiesel feedstock (commonly soybean oil in the USA) would be an attractive option presuming it continues to produce fossil fuel analogs similar to biodiesel pyrolysis. Herein, Langevin molecular …