Professor Topper and Sangjoon Lee ChE’23 Share New Computational Methods for Atmospheric Nanoparticles Research

POSTED ON: September 15, 2022

Image of Sangjoon (Bob) Lee with his presentation at MQM 2022 at Virginia Tech.

Image of Sangjoon (Bob) Lee with his presentation at MQM 2022 at Virginia Tech.

Since January 2022, chemical engineering student Sangjoon (Bob) Lee ChE’23 has been carrying out research on the nucleation of atmospheric nanoparticles with Robert Q. Topper, professor of chemistry. Last May, while other students were preparing for finals, Lee presented his research at the 69th Annual Undergraduate Research Symposium of the New York section of the American Chemical Society (ASC). His talk was entitled “Mag-walking simulated annealing Monte Carlo study of nano-solvated ammonium chloride.” 

In June 2022, Professor Topper gave a talk on “Software for ergodic simulated annealing Monte Carlo calculations of atomic and molecular clusters and nanoparticles” at the 50th Middle Atlantic Regional Meeting (MARM 2022) of the ASC. The biennial meeting was held at The College of New Jersey. Lee and fellow chemical engineering student Neha Nichakawade ChE’25 also attended their first professional scientific conference, an experience they both enjoyed.

Following MARM 2022, Lee traveled to attend the 10th Triennial Conference on Molecular Quantum Mechanics at Virginia Tech in Blacksburg, Virginia. He presented a poster on behalf of the group entitled “TransRot: a portable and easy-to-use open-source software package for simulated annealing Monte Carlo geometry optimization of nanoparticles,” and was the only undergraduate student to present at the meeting.  

All three presentations highlighted the group’s development of freely available, machine portable software that researchers can use to study the formation of nanoparticles in the atmosphere and study micro-solvation and related phenomena. Together with Professor Topper and his son, Steven Topper, Lee is a co-author of a book chapter describing this software which will be published by the ASC later this year. 

More information about the TransRot project, including an animation of the structure determination of a small cluster of water molecules, can be found by visiting 

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