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“High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning” published in The Journal of Chemical Physics, selected as VINSE Spotlight Publication

Posted by on Tuesday, August 2, 2022 in News, Spotlight Publications.

Co_JCP_2022 copy

About the author: Co D. Quach is a Ph.D. candidate in the Chemical and Biomolecular Engineering department under the direction of Dr. Peter Cummings and Dr. Clare McCabe. In this article, Quach and colleagues performed high-throughput screening of thin-film coating to seek designs that could provide favorable tribological properties. Such findings could remove design constraints and improve the functionalities of nano- and micro-electromechanical systems (NEMS and MEMS). To accelerate the screening process, Quach and colleagues utilized molecular dynamics simulation and machine learning techniques, which allow for the examination of nearly 13,000 designs. The work was able to determine designs worthy of further investigation and demonstrates the feasibility of combining molecular dynamics and machine learning techniques to perform high-throughput screening study.


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