Exploring the Periodic Table: Computational Chemist awarded $300K Discovery Grant for chemical research in green energy and high-performance materials

Georg Schreckenbach is a man who knows how to take advantage of an opportunity. Good thing, too, since he was recently awarded a $300,000 NSERC Discovery Grant. Not only will this money allow the computational chemist to fund four students in his lab, but to feel secure in the knowledge that his work will be adequately supported for the next several years.

“The nice thing about the Discovery Grant is that it gives you that stability for five years, which I really appreciate. I think that’s the real strength of that system in general terms. Then, from there on, part of the job is to continue writing grants and to try to see if we can branch out from there.”

It’s not the first time that Schreckenbach has been given a chance to better his circumstances. Growing up in Communist-run East Germany, the young Schreckenbach witnessed the fall of the Berlin Wall, that last iconic symbol of the Cold War and all its attendant restrictions. The year was 1989, and he was in his last year of university. The time was right to see what the rest of world had to offer. 

“We had these … people kind of standing up and losing their fear and saying ‘it’s enough’ and then the Wall opening and all that. That was our last semester, my then-girlfriend and I, and there comes a letter from someone in Canada looking for graduate students. A year and a half later we were in Canada. Just because there was that sense of adventure: ‘the road is open, we can go’.”

In contrast to his high school days when Schreckenbach’s main interest was math, his undergrad years focused on Physics. He earned his degree in the subject before changing again to Chemistry in response to that fateful invitation from Canada. However, the life-changing opportunity wasn’t without its’ challenges, mostly in the form of international red tape.

“Back then, there was no internet, so just figuring out what the TOEFL was took us several months; never mind taking it, just figuring it out. But in 1991, we came to Calgary and I did my PhD there with the late Tom Ziegler in computational chemistry.”

Next came three years’ worth of a post-doc at Los Alamos in the U.S., followed by a year in England and then two more years in Montreal. It was at that point that Schreckenbach and his wife made the decision to move their young family to Manitoba.

Flash forward to the present and a beautiful day in the fall of 2017:  Schreckenbach sits in his fifth-floor office in the Parker Building, surrounded by his books, his computer and his obviously well-used bicycle. He points out that unlike other ‘bench sciences’, computational chemistry doesn’t generate much in terms of overhead costs, before going on to explain his field of study in more detail.

“Chemistry is governed by the laws of quantum mechanics, which is the behaviour of matter at the microscopic level. This is very different from the way matter behaves in the normal macroscopic world. Basically, particles such as electrons and molecules behave very differently from, say, billiard balls or something. You can’t really know where they are, so you construct things like orbitals. These are regions of space where the electron is likely to be, but you don’t know where it is. It’s a fundamental limitation. For a billiard ball, in principle you can know ‘it’s right here and it’s moving this way’. So, you can know this and then you can predict it will be over there later. For a quantum mechanical particle, you can’t. You can only say there’s a probability that it’s in this particular sphere. ‘There’s a 95% probability of being in this sphere around the nucleus.’’ Schreckenbach smiles and chuckles, saying: “That’s quantum mechanics for you.”

Computational chemistry involves modelling chemistry using powerful supercomputers. While a regular PC has only one processor, supercomputers have a few hundred. Schreckenbach and his students use computers provided primarily by Compute Canada to assist in their collaborations with other scientists who do experiments, characterizing what they’ve synthesized and observed.

“We get complimentary information. Sometimes we can predict something that ‘maybe this would be a good target to synthesize’. That’s ideal. We don’t always do that. We explain what has been seen and try to understand it better.”

As for what Schreckenbach and his students will do now that he has his NSERC Discovery grant, the affable researcher has no shortage of potential avenues to explore. These are summarized in an orderly fashion in a PowerPoint presentation on Schreckenbach’s office computer.

“I have different projects. We model various parts of [the periodic table]. We do heavy elements, especially actionides. That’s uranium and its’ neighbours. We have been doing this for many years and I think I’m pretty well established in that, so that’s a small field, but it’s one where I think I’m pretty much one of the leaders. There’s both fundamental chemistry but also environmental chemistry of these things.”

“In a similar vein, we do other heavy elements – mercury. There I collaborated with Professor Feiyue Wang of the Faculty of Environment, Earth & Resources. We provide computational modelling of compounds and then provide data that goes into their environmental research. That’s not active right now, but that’s a topic we had and we might take up again.”

Schreckenbach goes on to describe another of his areas of interest: solar energy, specifically polymers that might be useful for novel solar cells. He’s also recently started a collaboration with former colleague Michael Freund on conducting polymers, which are related to the solar variety. These would be modelled on an atomistic level with a view to use in a variety of different devices, such as organic light-emitting diodes, electromagnetic shielding and biosensors.

“About two years ago, I started on what’s called two-dimensional materials. These are materials that are really atomically thin. Graphene is the best known of these but there are others, and we try to understand their properties. Because it’s two-dimensional, it has these hexagonal shapes, so it’s the “chicken-wire” molecule. I call it high-performance materials, or novel materials. This has been around for only ten years or so, so I don’t think it has really entered many devices yet. Right now, you can only make very small flakes, but if you could make it larger, it would be light but strong material. There’s a lot of promise there. There’s even novel effects that people don’t know yet what to do with. So, these are interesting materials, [although] right now they’re still mostly in the realm of basic research.”

Schreckenbach is well aware that his NSERC Discovery Grant is the beginning of a process. It comes with the responsibility to ensure the fundamental discoveries are available to benefit society and so larger-scale partnerships with industry and community are required to take the discoveries beyond the lab. At present, his list of contacts is based primarily on the 2-D materials he’s investigating. However, potential for collaboration is also strong in relation to heavy element chemistry. For example, the U.S Department of Energy is responsible for nuclear weapons and the waste they’ve produced over the decades, and are looking for help in how to deal with this build-up. Here in Canada, uranium mining operations such as those in northern Saskatchewan are interested in Schreckenbach’s work as they cope with the remediation of millions of tonnes of toxic tailings.

For right now, though, thoughts of potential collaborations and alternate sources of funding have taken a back seat to the day-to-day business of running his lab. Schreckenbach’s typically no-nonsense focus is on his research and his students.

“As science goes, we have two products: one is papers and the other is trained students. We try to write good papers…. Beyond that, I hope that my students go and find good jobs and do useful things in life.”

Research at the University of Manitoba is partially supported by funding from the Government of Canada Research Support Fund.

Jo Davies