Alex Mironenko
- Assistant Professor
Develops theories and computational methods to lower the cost of simulations and facilitate predictions in heterogeneous catalysis and electroseparations.
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Biography
Dr. Mironenko is an assistant professor at the Department of Chemical and Biomolecular Engineering. He develops theory-driven quantum mechanical methods to lower the cost of structure and chemical reactivity predictions of molecules and materials. Current chemistries of interest include oxidation catalyzed by metal carbide surfaces and liquid-filled porous zeolite materials, carbonylation on single-atom catalysts, and alkane/alkene electroseparations. Dr. Mironenko has been recognized with a number of honors, including ACS Petroleum Research Fund Doctoral Investigator Award (2021), Allan P. Colburn Outstanding Dissertation Prize in Mathematical and Engineering Sciences (2019), and Kadanoff-Rice Postdoctoral Fellowship (2018-2020). He joined the department in August 2020.
Education
- Kadanoff-Rice Postdoctoral Scholar, Department of Chemistry, University of Chicago, 2018-2020
- PhD Chemical Engineering, University of Delaware, 2018
- MS Chemical Engineering, University of Kansas, 2012
- Diploma of Engineer, Chemical Engineering, Omsk F.M. Dostoevsky State University, Russia, 2009
Research Interests
- Minimally Empirical, Quantum-Based Reactive Interatomic Potentials
- Computational Heterogeneous Catalysis
- Molecular Simulations of Catalyst Environments
- Computational Modeling of Electroseparations
- Structure-Property Relationships of Low-Dimensional Materials
- Microkinetic Modeling
Research Statement
Dr. Mironenko develops models, theories, and mechanisms of chemical reactions for sustainable production of fuels and chemicals.
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Selected Articles in Journals
- Mironenko, A. V. Analytical and Parameter-free Hückel Theory Made Possible for Symmetric Hx Clusters. The Journal of Physical Chemistry A Article ASAP (September 2023).
- Cotty, S.; Jeon, J.; Elbert, J.; Jeyaraj, V. S.; Mironenko, A. V.; Su, X. Electrochemical Recycling of Homogeneous Catalysts. Science Advances, 2022, 8(42), eade3094.
- Potts, D.; Jeyaraj, V. S.; Kwon, O.; Ghosh, R.; Mironenko, A. V.; Flaherty, D. W. Effect of Interactions Between Alkyl Chains and Solvent Structures on Lewis-Acid Catalyzed Epoxidations. ACS Catalysis, 2022, 12(21), 13372-13393.
- Mironenko, A. V.; Voth, G. A. Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation. Journal of Chemical Theory and Computation, 2020, 16(10), 6329-6342.
- Goulas, K. A.*; Mironenko, A. V.*; Jenness, G. R.; Mazal, T.; and Vlachos, D. G. Fundamentals of C-O Bond Activation on Metal Oxide Catalysts. Nature Catalysis, 2019, 2, 269-276 *Equal contribution
- Mironenko, A. V.; Vlachos, D. G. Conjugation-Driven Reverse Mars-van Krevelen-Type Radical Mechanism for Low-Temperature C-O Bond Activation. Journal of the American Chemical Society, 2016, 138(26), 8104-8113
- Luo, J.*; Yun H.*; Mironenko, A. V.*; Goulas, K.; Lee, J. D.; Monai, M.; Wang, C.; Vorotnikov, V.; Murray,C. B.; Vlachos, D. G.; Fornasiero, P.; and Gorte, R. G. Mechanisms for High Selectivity in theHydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals. ACS Catalysis, 2016, 6 (7), 4095-4104 *Equal contribution
- Mironenko, A. V.; Gilkey, M. J.; Panagiotopoulou, P.; Facas, G.; Vlachos, D. G.; and Xu, B. Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts. The Journal of Physical Chemistry C, 2015, 119(11), 6075-6085
Honors
- ACS Petroleum Research Fund Doctoral New Investigator Award (2021 )
- Allan P. Colburn Outstanding Dissertation Prize in Mathematical and Engineering Sciences (2019)
- Kadanoff-Rice Postdoctoral Fellowship (2018-2020)
- William Fulbright Fellowship, Master’s Program at the University of Kansas (2010-2012)
- Saurabh A. Palkar Graduate Award for Mentoring (2018)
- Achievement Award, Energy Frontier Research Center, Catalysis Center for Energy Innovation, “for theoretical insights into complex reaction mechanisms of biomass upgrade” (2016)
- AIChE Catalysis and Reaction Engineering Division Travel Award (2016)
- Theodore A. Koch Award (Catalysis Club of Philadelphia) to attend the Car-Parrinello Molecular Dynamics Conference at University of Chicago (2016)
- Richard J. Kokes Award for the 24th North American Catalysis Society meeting (2015)
- FOMMS Travel Award for the Conference on Foundations of Molecular Modeling and Simulation (2014)