RESEARCH
Current research projects
gas-phase chemical physics
I am one of the many researchers on this long-standing program at Sandia. In my group, we study the reaction kinetics of gas-phase chemical reactions, and develop new methods to calculate rate coefficients more accurately and automatically. Much of our work in this area is done by using our automated kinetics code called KinBot. However, there are many other aspects of gas-phase chemistry research that I'm involved in within this broad program, for instance, photoionization studies, detection of elusive species, autooxidation chemistry, uncertainty quantification, and many more.
Funding: US Department of Energy, Basic Energy Sciences, Gas-Phase Chemical Physics Program
Exascale catalytic chemistry (ECC) project
I am the Project Director of this collaborative project that started in 2017. We study chemical reactions that happen on heterogeneous catalysts that interact with gaseous reactants. We develop methods and codes to be able to provide a consistent description for such systems using large computers. The project has its own website.
Funding: US Department of Energy, Basic Energy Sciences, Computational and Theoretical Chemistry Program
Machine Learning for Understanding Heavy Hydrocarbon Clustering
Our ultimate goal in this project, lead by Habib Najm, is to identify the leading mechanism contributing to soot inception. We are using machine learning and automated kinetics to accelerate the exploration of the vast chemical space, and also work with experimentalists to validate our findings.
Funding: US Department of Energy, Basic Energy Sciences, Gas-Phase Chemical Physics Program
past research projects at sandia
Rapid Assessment of Autoignition Propensity in Novel Fuels and Blends
In this project, lead by Leonid Sheps, we developed a machine-learning framework that allows the extrapolation of fuel properties based on dilute experiments to conditions that are much closer to practically important environments, such as engines. The result of the work is described in this publication.
Funding: Laboratory Directed Research and Development (LDRD) funding of Sandia National Laboratories
In-Cylinder Diagnostics to Overcome Efficiency Barriers in Natural Gas Engines
In this project, lead by Mark Musculus, we used a combined experiment and theory approach to study engine knock.
Funding: Laboratory Directed Research and Development (LDRD) funding of Sandia National Laboratories
early research projects and what I learned from them
Experimental work in discharge flow reactor
Believe it or not, I have also done experimental work. Lead by Sádor Dóbé, we measured the kinetics of the CH3CO + O2 → products and CH3C(O)CH2 + O2 → products reactions. This project made me truly appreciate experimental physical chemical research, and helped me immensely later on when I had to communicate with experimentalist colleagues. Chemistry is wonderful, but sometimes you spend your whole day trying to dislodge a stuck screw from a delicate instrument!
Funding: Hungarian Scientific Research Foundation (OTKA)
UNCERTAINTY QUANTIFICATION IN CHEMICAL KINETICS
I studied a range of chemical models with mathematical tools to determine the sources of uncertainties in them related to poorly known kinetic and thermodynamic parameters. This work was important for me to turn towards more fundamental research, where we can either measure or calculate these parameters.
Funding: Hungarian Scientific Research Foundation (OTKA)
Investigation of chamber radical sources
I spent a year in Leeds, working with Mike Pilling, as an undergraduate. We worked on characterizing the (unwanted) radical sources in photochemical chambers that are used to build and test atmospheric chemistry models. This was a fascinating project, where I picked up some of the ways theory, modeling, and experiment can work together.
Funding: Hungarian Scientific Research Foundation (OTKA) and IALSI
Investigation of the Correlation of Sensitivity Vectors in combustion models
This was my intro to chemical kinetics as an undergraduate, a research project I started under the guidance of Tamás Turányi. This was a somewhat abstract view of chemical kinetic models that involved time-scale analysis. It was interesting to see this work also be relevant in biological systems.
Funding: Hungarian Scientific Research Foundation (OTKA)