Sometimes A Salty Nanoparticle Is Only “Sort Of” Salty… And Sometimes Engineers Are Interested in Theoretical Chemistry

POSTED ON: September 9, 2021

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Screenshot of TransRot coding on GitHub.

Screenshot of TransRot programing on GitHub.

Robert Q. Topper, Professor of Chemistry, recently gave a research talk at the Fall 2021 meeting of the American Chemical Society (ACS) as part of a special session focused on physical chemistry research at predominantly undergraduate institutions. 

Prof. Topper presented results from his group’s recent series of papers on ammonium halide nanoparticles, which were published in the Journal of Physical Chemistry A, as well as new calculations by Prof. Topper and Anna Konvicka EE’23. His research talk was focused on intermolecular forces within nanoparticles of acid-base salts, using methods in computational molecular simulation developed by the group. These salts have anomalous bonding properties in some cases, due to varying extents of hydrogen bonding and proton-transfer phenomena within the clusters between the acid and base constituents. In addition to improving our understanding of intermolecular forces, the work has implications with respect to the formation of atmospheric aerosol particles. Read the publication here

“After taking general chemistry during her freshman year, Anna approached me about pursuing an independent study project during the 2020-21 year,” Prof. Topper shares. “She and I worked together online, and the result was a program which systematically tests and tweaks our Monte Carlo algorithms when applied to model systems.”

In addition, a new program called TransRot for molecular Monte Carlo simulations was announced at the ASC meeting. This code was developed during the pandemic by Prof. Topper and his eldest son, Steven Topper. Steven recently finished his B.S. in Computer Science at the University of South Carolina and was looking for challenging projects to work on. TransRot is now available for the use of the international computational chemistry community on GitHub. “This was a very unusual father-son project, but we had a great time working on it together. I was very fortunate that Steven took an interest in our work and developed software that will allow us to study a much wider variety of systems than was previously possible,” says Prof. Topper.

Prof. Topper’s presentation was dedicated to the memory of his mother Elizabeth Kingston, who passed away recently. As a young woman, she carried out undergraduate research in the field with her maternal grandfather Maurice G. Mehl, a paleontologist at the University of Missouri-Columbia. “My mother eventually became a professional musician and never pursued science in her career, but she enjoyed research and understood its importance to society,” Prof. Topper adds.

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