Robert Q. Topper, professor of chemistry, and Andrew Kim, a dual-degree chemical engineering student, were awarded a grant by the National Science Foundation's Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (NFS ACCESS) program. The program provides access to NSF-funded supercomputers, specialty computing systems, cloud services, and other state of the art computing systems. 

Kim, who is advised by Professor Topper, developed a series of calculations to study the effect of different solvents on electrode adsorption for next-generation sulfur batteries. These series of calculations are in support of his master's thesis and calculations are being carried out using JDFTx; an advanced, open-source software package for quantum density functional theory calculations. 

For this work, Kim found that he needed access to more advanced computing platforms. This in turn led to the discovery of the NSF ACCESS by Professor Topper. Together, the pair drafted and submitted a proposal, successfully securing an initial allocation known as an "Explore Project." 

"It is a valuable experience for a student to participate in writing a proposal to get support for their research and project needs," says Professor Topper. "This program is a terrific way for the nation's NSF-funded computing centers to give greater access to high-performance computing systems and support the next generation of engineers and scientists." 

With this grant, Kim will gain access to GPU-integrated computer clusters, an architecture fully supported by JDFTx, allowing him to perform the complex simulations required for his thesis. If this project yields promising results, Topper envisions seeking further support from NSF for his research in computational chemistry.