Factories, farms and landfills are functionally essential to our daily lives, but the less-than-desirable smells they often produce may be somewhat less necessary. Researchers from the University of New Orleans and the Jefferson Parish Department of Environmental Affairs in Jefferson, Louisiana, are leveraging supercomputing to investigate odor neutralizers — compounds that can ameliorate the olfactory reach of their pungent activities.
Specifically, the researchers were interested in how different odor-neutralizing compounds could be combined to more efficiently counteract a given smell. Doing that meant employing molecular dynamics simulations — and molecular dynamics at that scale meant supercomputing. The supercomputer in question: Comet, a 2.76 peak petaflops Intel- and Nvidia-based system at the San Diego Supercomputer Center (SDSC). Time on Comet was granted to the researchers through the Extreme Science and Engineering Discovery Environment (XSEDE).
The researchers used Comet to power AMBER (Assisted Model Building with Energy Refinement), a popular molecular dynamics tool. Using toluene, a sweet-smelling additive found in crude oil and as a solvent in materials like paint thinner and rubber cement. AMBER helped the researchers to study how different components in odor neutralizing compounds moved differently from one another in the air as they counteracted the odor of toluene.
The team found that some components of certain odor neutralizers moved faster, theorizing that the difference could be leveraged to develop longer-lasting odor neutralizers. They stressed that without supercomputing, such testing would entail great expense. “The computing resources that [XSEDE] granted to this study demonstrated that molecular dynamics could be a cost-effective means for testing the composition of candidate odor neutralizers prior to embarking on expensive industrial phases,” Sylvester Tumusiime, informatics manager for the Louisiana Public Health Institute, told SDSC’s Nathan Han and Kimberly Mann Bruch.
“Our preliminary study shows how supercomputers and molecular dynamics techniques enable cost-effective analysis of important societal/environmental issues that impact the daily lives of ordinary people,” Tumusiime added. “Without access to SDSC resources, we never would have been able to perform this work.”
To learn more about this research, read the coverage from SDSC’s Nathan Han and Kimberly Mann Bruch at this link.
The research discussed in this article was published in Academia Letters, an open-source journal, as “Using Molecular Dynamics to Assess the Mode of Odor Neutralization by Typical Odor Neutralizers”. The paper was written by Edwin Gomez, Richard Mayer, Laura Eschette Becker and Sylvester Tumusiime. It can be accessed at this link.