Brandon Rotavera
University of Georgia, GA·Chemistry
When a fuel burns, it does not go straight from molecule to exhaust. It passes through a crowd of short-lived chemical intermediates that exist for fractions of a second yet determine when the fuel ignites and what pollutants come out.
- Fields
Chemistry
Engineering
Computer Science
- Topics
combustion chemistry
chemical kinetics
cyclic ethers
- Grants
- 3 known grants, through Feb 2029
What they work on
- Measure product formation from six constitutional isomers and stereoisomers of three- and four-membered cyclic ethers using high-pressure jet-stirred reactor experiments, over varied temperature, pressure and oxygen concentration.
- Obtain isomer-resolved species concentrations with vacuum ultraviolet absorption spectroscopy coupled to mass spectrometry, and use them as targets for new combustion mechanisms built with the Reaction Mechanism Generator and AutoMech codes.
- Determine how alkyl chain length and stereochemistry in cyclic ethers influence product formation, and how these structural effects change the fidelity of combustion models sensitive to cyclic ether reactions.
- Transform and scale the AutoMech software suite so it can generate high-accuracy kinetic models from scratch and populate databases that improve machine-learning rate predictions, extending open-source tools for parallel workflow orchestration and quantum chemistry operation.
- Publish electronic structure and master equation results as FAIR data through a JSON exchange file with a public schema, including provenance sufficient to reproduce a full mechanism development workflow.
- Train deep neural networks, boosted decision trees and support vector machines to identify functional groups and structural motifs from vacuum ultraviolet spectra, targeting above 95% accuracy on molecules of known structure.
- Assign previously unassigned VUV absorption spectra to specific isomers and stereoisomers of species such as substituted cyclic ethers and organic hydroperoxides, for which authentic standards are unavailable.
More about the research
Engineers design engines with computer simulations, and those simulations are only as good as the chemistry fed into them. Research here measures and computes that missing chemistry — identifying elusive intermediates, pinning down their reaction rates, and building the software and machine-learning tools that turn this information into usable models for combustion, atmospheric chemistry and astrochemistry.
Why it matters
Accurate combustion chemistry underpins the co-design of cleaner fuels and engines, including biofuels and aviation fuels, and the same kinetic data feed atmospheric and astrochemical models. Better identification of fleeting intermediates and better automated kinetic models could reduce the guesswork in simulating ignition and pollutant formation, while the openly shared software and FAIR datasets give other researchers reusable tools for predicting gas-phase reaction chemistry.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Quantifying Stereochemical Differences in Alkyl-Substituted Cyclic Ethers
NSF · Mar 2026 – Feb 2029
High-Throughput Calculation of Ab Initio Data for Automated Kinetic Model Development
NSF · Oct 2025 – Sep 2028
Machine Learning Models for Interpreting Molecular Structure from Vacuum Ultraviolet Spectra
NSF · Sep 2023 – Aug 2027
Closest labs
Srinivasan Iyengar
Indiana University, IN·Chemistry
Implement the graph-theory-based fragmentation method asynchronously on hybrid quantum/classical hardware, sending the steepest-scaling calculations to quantum processors and the molecular decomposition to classical computers.
Arthur Suits
University of Missouri-Columbia, MO·Chemistry
Develop uniform-flow photoacoustic spectroscopy (UF-PAS), which senses molecules through sound waves produced when they absorb infrared light, as a broadly applicable probe of reactive intermediates in cold supersonic flows.
Jonas Baltrusaitis
Lehigh University, PA·Chemistry
Synthesize struvite microcrystals with tailored iron content and characterize their chemical composition and physical properties, to predict how this wastewater-derived fertilizer behaves in the environment.
The school
University of Georgia: 27 labs on PI Pages, $628M a year on research, 598 research doctorates a year.
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