Anna Sviripa recently won first place in the graduate student poster competition at the 2022 Gordon Research Conference on Catalysis.
Sviripa, a Ph.D. student in assistant professor Chris Paolucci's computational catalysis research group, presented her research, Bayesian Forcefield Driven Monte Carlo and Molecular Dynamics Simulations of O- and Cl-promoted Ag Surface Reconstruction.
Ethylene epoxidation is a chemical reaction used in industry to produce ethylene oxide, an essential ingredient in the manufacture of detergents, solvents, plastics, etc. Different types of oxygen “promoters” are added to the silver catalyst to increase reaction selectivity, which is the formation of the desired product ethylene oxide and simultaneous decrease in the formation of carbon dioxide. Although this reaction has been studied for decades, several aspects of the reaction, including reaction mechanism and the state of the catalyst surface during the reaction, remain disputed in the literature, Sviripa said.
Sviripa is using computer simulations to study the effects of changes that occur to the silver catalyst surface under reaction conditions relevant to industry. Her findings will be used to understand the ethylene epoxidation reaction mechanism with different types of oxygen and promoter effects on ethylene oxide selectivity.
Due to the large scale of these processes, even a small increase in reaction selectivity will make a significant difference in industry, Sviripa said. More efficient ethylene oxide production has the potential to reduce the formation of carbon dioxide, a potent greenhouse gas.Sviripa is one of several Ph.D. students and faculty members at UVA Engineering working on heterogeneous catalysis research to address sustainability challenges in energy, transportation and manufacturing.
The labs, run by Paolucci, department chair and Alice M. and Guy A. Wilson Professor of Chemical Engineering William Epling and William Stansfield Calcott Professor of Engineering and Applied Science Robert J. Davis, frequently collaborate, teaming their respective expertise in experimental catalysis and computational modeling. The labs meet regularly to discuss their research, exchange ideas and learn from one another.
Paolucci, who joined the department in 2018, recently won a prestigious National Science Foundation CAREER Award.
The 2022 Gordon Research Conference on Catalysis brought together leaders and future leaders from academia, industry and government laboratories, to discuss the transition to more sustainable technologies in chemical manufacturing through catalysis.
According to the conference website: “The long-standing basis for chemical manufacturing has been thermal conversion of fossil carbon to useful building blocks, eventually leading to functional and structural materials that have enhanced our standard of living tremendously at an enormous energy cost. As researchers in this area look to the future, we begin to imagine what chemical manufacturing will look like without fossil carbon as its origin. What types of new feedstocks will be available? What kinds of energy inputs will be used? How can materials be manufactured with a greatly reduced environmental footprint?
“New types of catalysts and catalytic processes will be central to the future of a sustainable chemical industry.”