Christopher E. Wilmer, PhD

903 Benedum Hall | 3700 O’Hara Street | Pittsburgh, PA 15261 P: 412-624-9154

wilmer@pitt.edu www.wilmerlab.com Associate Professor

The Hypothetical Materials Lab

What is the best possible material for hydrogen storage? For longer lasting batteries? For carbon capture? As experimental chemists and materials scientists approach the ability to synthesize any material, the question becomes which material should we be making? The Wilmer Lab tackles this question head on by using supercomputers to simulate the properties of millions of hypothetical materials and find the most promising ones for experimental groups to synthesize. Our research group is particularly interested in using this strategy to solve energy and environmental problems, and so we search for materials that can enable better carbon capture technologies and improve fuel cell technologies, for example.

We also investigate materials that can improve the energy efficiency of industrial processes, such as the production of pure xenon gas. Xenon and krypton gas are usually found mixed together, and they are very difficult to separate. By screening thousands of hypothetical filter geometries (pictured on left), we are able to find ones that can potentially trap the krypton while allowing the xenon gas to pass through.

Can an Electronic Nose Beat a Dog’s Nose?

Although we now have cameras that can see better than human eyes, we still lack an electronic device that can replicate the sensitivity and accuracy of the mammalian nose. A biological nose uses hundreds of distinct olfactory receptors to distinguish different odors. An electronic nose needs, correspondingly, hundreds of materials that each respond in a unique way to different odors. This is a classic “big data” problem, and our lab is exploring thousands of materials to find the combination that will out-smell a dog.

What porous material would let you make the most energy efficient carbon capture technology? By computationally simulating CO2 capture in each of over a hundred thousand porous materials (pictured above), we are able to ignore ineffective candidates (grey) and focus on promising ones (colored).