New software developed at Wayne State University will help study chemical and biological systems

(Press-News.org) DETROIT — Physics-based computer simulations are essential tools for understanding the relationship between atomic-level interactions and physically observable properties of materials. It is from knowledge of these structure-property relationships that new materials can be designed with properties specifically tailored to address the problem of interest. 

With the help of a new grant from the National Science Foundation (NSF), a team of Wayne State University College of Engineering researchers are developing new software to support computational materials design. Built on a 15-year collaborative effort, Jeffrey Potoff, Ph.D., chair of chemical engineering and materials science will lead the study, alongside his co-principal investigator, Loren Schwiebert, Ph.D., professor of computer science.

This three-year, $600,000 grant from the Office of Advanced Cyberinfrastructure of the NSF, “ELEMENTS: py-MCMD: software for hybrid Monte Carlo/molecular dynamics simulations,” focuses on the development of the high-performance Monte Carlo software known as GOMC (https://gomc-wsu.org/). The goals of this effort are to reduce latency in Monte Carlo/molecular dynamics (MC/MD) cycles and enable rigorous multi-scale simulations, where the resolution of the molecular models may be changed quickly to optimize sampling efficiency. 

Ultimately, this work will provide open-source software to the research community that will allow researchers to simulate systems of larger scale and fidelity than is possible with current software.

“Monte Carlo and molecular dynamics algorithms are very different, but each has unique features that users would like to combine in a single simulation,” said Potoff. “However, the code bases are complex and challenging to integrate.  Our approach to use a separate Python driver program to control interactions between two separate codes, which remain largely unchanged, is designed to substantially reduce development time while providing respectable code performance. We expect our software to be used in a wide variety of fields, from the design of novel adsorbents for gas separation and storage, to the development of new surfactants for rare earth element separation.”

In addition to open-source software, the project aims to lower barriers for new users by producing training materials, including as Python workflows and videos, that provide instructions on how to perform common molecular dynamics, Monte Carlo and hybrid MC/MD simulations.  

“Drs. Potoff and Schwiebert’s cutting-edge work is an example of innovative collaborative research at Wayne State University that may have an impact in numerous industries,” said Ezemenari M. Obasi, Ph.D., vice president for research & innovation at Wayne State University. “I look forward to the results of their diverse perspectives that aim to address complex problems.”

The award number for this grant from the Office of Advanced Cyberinfrastructure of the National Science Foundation is 2410153.

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About Wayne State University

Wayne State University is one of the nation’s pre-eminent public research universities in an urban setting. Through its multidisciplinary approach to research and education, and its ongoing collaboration with government, industry and other institutions, the university seeks to enhance economic growth and improve the quality of life in the city of Detroit, state of Michigan and throughout the world. For more information about research at Wayne State University, visit research.wayne.edu.

Wayne State University’s research efforts are dedicated to a prosperity agenda that betters the lives of our students, supports our faculty in pushing the boundaries of knowledge and innovation further, and strengthens the bonds that interconnect Wayne State and our community. To learn more about Wayne State University’s prosperity agenda, visit president.wayne.edu/prosperity-agenda.

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