Gust thz

Posted 2025-05-13
Updated 2025-07-07

goal

• Work on characterizing diesel oil composition through computational models of alkene conformers and terahertz time-domain spectroscopy
• Implement machine learning to classify spectral patterns and predict molecular structures in diesel oil samples

output

R. Torres, Characterizing diesel oil composition using computational pentane-hexane data (unpublished, w. 2025), class paper

This paper characterizes diesel oil's molecular composition by computationally generating and optimizing pentane-hexane conformers with varied orientations. Vibrational analysis yields infrared spectra which are compared to experimental terahertz time-domain spectroscopy data. The goal is to identify possible molecular structures of diesel oil based on spectral similarity acknowledging that pentane-hexane configurations are simplified models.