Take the Best, Leave the Rest

It's called the office candy dish problem. You grab a jellybean, but it's not the flavor you want. Pawing through for your favorites is irritating in terms of time, energy, and efficacy. It also annoys your office mates. In an odd way, it's the same problem for those in manufacturing, power generation, and elsewhere. They want a specific subset of molecules or other bits; however, getting that subset can consume vast amounts of energy.

Chemical separation accounts for 10 to 15 percent of the nation's energy consumption, according to an article in Nature. Industries spend up to half of their energy budget on separations. The associated price tag is in the billions. That energy use has environmental costs, including tons of carbon dioxide released each year.

Researchers funded by the Department of Energy's (DOE) Office of Science are tackling the energy demands of separation by focusing on the underlying science. They are answering questions about "how" and "why" the targeted materials behave.

A cooler way to refine valuable chemicals. In today's oil refineries, engineers take crude oil and produce a mix of desirable chemicals. They then refine the mix to create separate streams of pure chemicals, rather like sorting the big bowl of candy into smaller dishes of desired sweets. New separation processes could reduce the economic and environmental costs of separations, making it faster and easier to get what you want.

How? An iron-based sieve, known as a metal-organic framework (MOF). By flowing gas through the sieve, the scientists saw the desirable hydrocarbons adhere to the MOF. Impurities passed through. In early tests, the material, designed at the Center for Gas Separations (CGS), resulted in streams of desirable hydrocarbons that can meet industry's requirements. More importantly, it works at room temperature, eliminating the need for extreme temperature changes.

"Separations can work either way—catching the desired product or letting it pass. Generally which of these is preferable depends whether the target is a minority species—catch—or the majority—let pass," says University of California, Berkeley's Jeffrey Long, who leads the CGS.

The center is one of DOE's Energy Frontier Research Centers, a collaborative center where teams from universities, laboratories, or industry converge on the scientific problems vital to our nation's future. DOE's Office of Science funds 36 such centers.

The group at CGS also showed how changing the shape of the "holes" in another porous MOF material lets scientists separate molecules by shape. Why does shape matter? Whether a six-carbon molecule called hexane has branches, looking like the letters "x" or "y", or is branch-free is the difference between your car running smoothly and hearing that expensive knocking sound.

X-shaped hexane molecules pass through first, then y-shaped molecules. Finally, the linear form passes through. By knowing when and how the different forms of hexane are passed through or are caught by the MOF's triangular pores, the team separated the troublemakers and purified the high-octane, x-shaped molecules.

Sort data, separate chemicals. Just as crude oil requires refining, so does the biofuel ethanol. Fermentation turns poplar trees, grasses, and other forms of biomass into a mix of the alcohol ethanol and water. Absorbent materials called zeolites pick out the ethanol molecules, but water can interfere with the separation process. Altering the chemical structure of the zeolite lets it better reject water. But which structure works best? There are many options.

Narrowing down options to just the best is the task taken up by researchers at the Nanoporous Materials Genome Center (NMGC) at the University of Minnesota. They knew that the challenge was the equivalent of finding a needle in a field of haystacks, so they turned to the Argonne National Laboratory's Leadership Computing Facility.

The researchers performed millions of virtual experiments to screen 402 zeolites and find a promising ethanol-preferring, water-rejecting structure. The result is a process that can reduce the time and cost in finding a new separations material for ethanol.

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