Have you ever wondered how toxic elements are screened out of drinking water? You might be surprised to find out that the same basic process is used in a number of essential industry applications, like recycling precious solvents used in pharmaceutical production or even removing salt from water to make it drinkable.
The process to remove unwanted elements is called chemical separation. The term sounds simple, but chemical separation is notoriously challenging, energy-intensive and expensive. In fact, these steps consume a staggering 10 to 15 percent of the world’s total energy supply.
A research team from North Carolina State University used their ACCESS-allocated time on Pittsburgh Supercomputing Center’s (PSC) powerful Bridges-2 supercomputer to develop a new computer simulation tool that promises to simplify the design of materials needed for these separations. Their innovative PHAST 2.0 force field holds the potential to usher in an era of less expensive and vastly more efficient chemical recovery and purification.
The key lies in a class of materials called metal-organic frameworks (MOFs). These carbon and metal structures act like molecular sponges or meshes which, by fine-tuning their chemistry, scientists can design to be highly selective, allowing unwanted substances to pass through while capturing and holding onto a desired gas or liquid.
As Dr. Brian Space, associate head of the Department of Chemistry at NC State, explains, the challenge isn’t just capturing the right molecule, but finding that “Goldilocks spot” where the material can also release the captured chemical without a huge energy penalty. MOFs hold that promise, but designing the perfect framework for any given task traditionally involves a tedious, wasteful and time-consuming process of trial and error in the lab. However, supercomputers like Bridges-2 can accurately simulate these processes, speeding up the time to discovery.
The amount of computation that you have to do these days, or that you can do, is unbelievable. Right? So the training set is 40 molecules. But also, there are huge cross interactions between all these things … we couldn’t do it without high performance computing. The force field development, force field testing, validation, and all the periodic electronic structure calculations … are done on high performance computers like Bridges. So we do rely on it almost entirely.
—Brian Space, NC State
You can find more details about this research in the original story here: Simulations Can Reduce Cost of Purification and Waste Treatment.
Resource Provider Institution(s): Pittsburgh Supercomputing Center (PSC)
Resources Used: Bridges-2
Affiliations: North Carolina State University
Funding Agency: NSF
Grant or Allocation Number(s): CHE230105
The science story featured here was enabled by the U.S. National Science Foundation’s ACCESS program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296.