7/21/2022 Claire Benjamin
Professor Alex Mironenko has received a grant from the National Science Foundation Division of Chemistry and a Doctoral New Investigator (DNI) grant from the American Chemical Society Petroleum Research Fund.
Written by Claire Benjamin
Chemical and Biomolecular Engineering professor Alex Mironenko has received a grant from the National Science Foundation Division of Chemistry to simulate chemical reactions with less computing power and a Doctoral New Investigator (DNI) grant from the American Chemical Society Petroleum Research Fund (ACS PRF) to identify superior catalysts.
NSF Division of Chemistry Grant
“Chemical engineers are laboring to develop new environmentally friendly and economically viable technologies, often relying on simulations with a high computational cost to understand complex catalytic phenomena or screen various materials,” Mironenko said. “This high-cost bottleneck hinders scientific advancements driven by computations, increasing the time from the inception of a hypothesis to the eventual scientific discovery.”
Mironenko has introduced a new method, referred to as a “minimally empirical reactive potential,” based on quantum mechanics principles. This method uses a minimum number of assumptions and operates with as few parameters as possible — in contrast to popular machine learning methods that rely on many parameters and large datasets. This feature will make the method particularly appealing to the field of computational catalysis, where generating large databases of chemical reactions and materials is extremely expensive.
Mironenko received nearly $400,000 over three years from the NSF Division of Chemistry to generalize his method to many combinations of elements from the periodic table. The project is entitled “Minimally Empirical, First Principles-Derived Reactive Potential for Accelerated Simulations of Chemically Interacting Systems.”
“We will be developing interatomic potentials to simulate chemical reactions reliably and at a much lower computational cost,” Mironenko said. “Currently, we need supercomputers for such simulations — but with our method, we should be able to carry them out on a laptop.”
Mironenko’s goal is to help democratize computational discoveries in chemical engineering. “Using our method, anyone with a personal computer will be able to describe the formation and breaking of chemical bonds in molecules with sufficiently high accuracy to identify solutions to environmental problems much more quickly.”
Doctoral New Investigator Award from ACS Petroleum Research Fund
In the chemical industry, heterogeneous catalysts are preferable to homogeneous ones due to the ease of separation and high stability under harsh reaction conditions. Yet, no economically viable heterogeneous catalysts have been discovered for a few crucial industrial processes — such as acetic acid production — and homogeneous catalysts are still being used, Mironenko said.
Mironenko received a DNI award from the ACS Petroleum Research Fund to explore “Reaction Mechanism and Kinetics of Heterogeneous Carbonylation on Atomically Dispersed Sites from First Principles.”
“With the ACS PRF DNI funding, we aim to discover design principles of heterogeneous equivalents of homogeneous catalysts using first-principles computational tools and acetic acid synthesis from methanol as an industrially relevant probe reaction,” Mironenko said. “Ultimately, the generated knowledge will lead to new catalysts that will reduce the cost of production of several key chemicals and minimize the environmental impact.”
DNI awards provide start-up funding for scientists and engineers within the first three years of their first academic appointment. DNI grants illustrate proof of principle or concept, test a hypothesis, or demonstrate an approach's feasibility. The program aims to promote the careers of young faculty and their students and postdoctoral associates through research experience.