Energy – ACENET

Using Modelling to Make Energy Use More Efficient

Kush Bubbar came to academia from industry. Leveraging his extensive background in technology development, including semiconductors, biomedical engineering, telecommunications, manufacturing, and renewable energy, Bubbar leads the Sys-MoDEL lab within the Faculty of Engineering at the University of New Brunswick, where he focuses on delivering value to societal projects by applying methods at the forefront of innovation into his academic practice.

The lab’s mission is to understand complex systems and present their clients with feasible, yet optimal solutions to address their challenges.

The lab’s diverse project portfolio includes advanced vehicle dynamics, marine renewable energy, and renewable energy system optimization. As Bubbar explains, “Our work on integrating renewable energy sources into existing power systems and optimizing wave energy conversion processes requires substantial computational power, often at a scale that would be unmanageable without the resources ACENET provides.”

Currently, Sys-MoDEL is engaged in three pivotal projects – power system planning with NB Power, oceanic wave energy conversion with Sapphire Energy, and off-road vehicle design with Potential Motors.

For the NB Power project, “We’re trying to understand how to improve the planning process for power systems in the future with the knowledge that we are integrating more renewables in there,” he says. “We are looking into how we can incorporate energy storage as a means to supplement our transmission network.”

Bubbar says this project is very novel, but also very computationally heavy.

“Under normal operating conditions, it’s easy to understand, but it’s at those times and under the conditions where you have faults, reliability issues, when things break, that you want to ensure the system is as reliable as it can be,” he says, referring, for example, to a wind storm across the province. “We’re looking at these cases where there is huge opportunity to reduce cost, and to be more efficient, through implementing energy storage mechanisms into the transmission system.”

“These are computationally intensive tasks that require robust simulation capabilities. ACENET’s supercomputing systems enable us to perform these large-scale simulations efficiently, reducing both time and cost,” Bubbar states.

ACENET not only provides the necessary computational infrastructure but also offers a supportive ecosystem for research development. This includes training modules, expert support, and a network of resources that are instrumental in troubleshooting and refining research methodologies. “The value of ACENET extends beyond just hardware. Their training and support have been crucial in helping us set up and optimize our computational experiments,” Bubbar says. “If my students have trouble for any reason, they can connect with a local resource on the UNB campus.”

By collaborating with ACENET, Sys-MoDEL gains a strategic advantage, ensuring that Bubbar and his team can continue to push the boundaries of what is possible in researching complex systems. This partnership exemplifies the synergy between advanced computing resources and innovative research, highlighting ACENET’s role in accelerating scientific discovery and technological development across the Atlantic region.

Capturing Excess Heat as a New Energy Source

Jesse Maassen wants to understand how electrons and heat flow through materials so he can capture excess energy from heat sources and use it to generate electrical power. “My research group’s overarching theme is the study of electro-thermal transport in materials and devices — such as semi-conductors and metals — using theory and simulation,” says Maassen, a professor in the physics and atmospheric science department at Dalhousie University. “We focus on understanding what controls the movement of electrons and heat in materials, so we can design new materials with enhanced properties.” One of the materials he studies is called thermoelectrics. When thermoelectrics are placed in contact with heat sources, they can convert the thermal energy into useful electrical energy, that can be used for everything from charging our phones to powering our homes. For example, using heat from combustion in a car, you can power some of the car’s battery. “Thermoelectrics could have a big impact,” he says. “Roughly 60 per cent of the energy we produce is lost as waste heat — it just evaporates into the environment. On a global scale, this adds up to a huge amount of energy we’re throwing away. Thermoelectrics could harness this waste heat.” Maassen’s goal is to improve the efficiency of the energy conversion from thermal to electrical, so this technology can become more widespread. But that requires optimizing how the electrons and heat flow through these materials. “Heat corresponds to the vibrations of the atoms that make up the material — just like waves, the collective motion of the atoms carries thermal energy from one location to another,” Maassen says. “Since we need to resolve things on the atomic scale, our electron and thermal calculations are based on quantum mechanics simulations. This cutting-edge modeling also helps us identify or design materials with exceptional properties even if they don’t yet exist. This can guide experimental researchers towards new discoveries.” In addition to helping reduce global energy consumption, he’d like to improve the speed of computer processors. “The circuits driving our phones and computers are made from billions of tiny electronic devices,” he says. “They’ve been getting smaller, and are now below 10 nanometers. When an electrical current flows through these tiny devices, it generates heat, however heat doesn’t dissipate efficiently in such small structures because the physics are different. This results in higher temperatures that can prematurely burn out the circuit.” It’s a major challenge for the semiconductor industry and the main reason the speed of processors stopped increasing over a decade ago. “Understanding and controlling thermal generation and flow on the nanoscale could have an impact on information technology,” he says. “These insights can help us design new electronics with reduced heating that would run faster and more efficiently.” He uses simulations to gain insights into what controls electron and heat flow in existing and new materials. He does these calculations using ACENET’s super-computers. “Without good computing resources, we wouldn’t be able to make these calculations, and these insights that we’re getting would evaporate,” he says. Even with access to high-powered computing resources, the calculations take a long time. ACENET’s resources played a role in his return to Canada from the U.S. “I knew life would be easier having ACENET available to me,” he says. “The very tough calculations we do can take weeks, but without all these resources, we just wouldn’t do them.”

Recasting Residue Into Power

Kelly Hawboldt imagines a world where Atlantic Canadians can have their own energy sources or their own water filtration systems built entirely on the region’s own biomass residue. Hawboldt is a chemical engineer who works in Memorial University’s faculty of engineering. She focuses on converting biomass residue from the forestry and fishery sectors — sawmill and pulp and paper waste, sawdust, saw chips and shellfish residue, for example — into items of value. “There’s a lot of added value in those residues, so we try to recover that usefulness,” she says. “We’ve developed processes that are green and sustainable to extract value and then we try to develop by-products that have lifecycle — they either degrade to what they started with or can be used to make something else.” Pyrolysizing (burning without oxygen at high temperatures) such residue can result in three products: a gas that can be used for energy, a liquid that will also produce energy, or a solid in the form of carbon, which can be used as an absorbent for contaminants. She works with Stephanie MacQuarrie, an associate professor of chemistry at Cape Breton University. “She’s a chemist and I’m a chemical engineer, so it’s a nice mix,” Hawboldt says. “We mix the mussel shells and the forestry residue and it changes the quality of the by-products. They might, for example, have better absorption capacity for certain types of contaminants.” She focuses on Atlantic Canada because it’s a small place, with a small population and plenty of biomass. “Because of transport, it’s hard to get the biomass residues to a market,” she explains. “So we focus on developing products and processes that will build that community rather than trying to export everything. Forestry companies could be supplying their own energy or their own water-filtration source. That’s where we’d like to go.” Hawboldt has been working in this area for the past 15 years and uses high-powered computing through ACENET and Compute Canada to do her work. Once she establishes processes for her residue-revamping, she models them so she can modify the designs. “Experimentally, this kind of work would take a long time, but we can vary things within the model and once we’ve validated it, it’s much quicker and easier to change things,” she says. Along with with Dr. MacQuarrie, she creates biochar — the solid product of pyrolysis and a highly porous material with various functions that must be analyzed to get the best benefits. “With ACENET, we’ve modelled the surface of the char and then we see if there’s a tendency for various contaminants to absorb,” she says. “So, I might take hydrogen sulphide or a metal and the molecular model would do a series of calculations to see if, based on the surface of that char, there’s a tendency for our contaminant of interest to absorb. If it does, we can then do the more detailed experiment. It’s a very useful screening tool.” ACENET, she says, is essential for her work. “Some of these models can take days to run. Without ACENET, I don’t think we could run them. You’d be talking about months instead of days.”

Oil Sands Upgrading Methodogies

The Alberta oil sands are the world’s third largest proven source of oil in the world and comprise 140,200 square kilometres. The majority of oil extracted there involves pumping high bitumin concentrated underground deposits to the surface, where the bitumin is then extracted from other components. Once this is done, it is upgraded to Synthetic Crude Oil, which is then refined for products we use daily. However, the extraction process is dirty, containing harmful chemicals such as sulphur and nitrogen. Upgrading and refining the oil for fuel and heat consumption means removing those dirty components. At the moment, the process of upgrading oil from Alberta’s oil sands is neither as efficient, nor as environmentally friendly as it should be. This has led to domestic and international criticism. For the past year and a half, Dr. Kai Ylijoki at Saint Mary’s University has been working with a team at the Institute for Oil Sands Innovation (IOSI) at the University of Alberta. IOSI’s vision is to have “Oil sands operations with a reduced environmental footprint by minimizing water use, consuming less energy, lowering greenhouse gas and other emissions, yielding high quality products at lower cost.” (http://www.iosi.ualberta.ca) Key to achieving this vision is understanding the complexes in the oil – what they are, their molecular structure, and the mechanism by which they work in upgrading. Dr. Ylijoki is, among other things, a computational chemist and his work involves studying these complexes with a view to identifying better catalysts. He does this by studying their properties to better understand their behaviour. The large size of the molecules renders them impossible to study on standard desktop computers, so he uses ACENET and Compute Canada’s advanced computing resources. Once he understands the complexes, then it’s a matter of finding very active catalysts for bond activation that don’t require large quantities, do the job more efficiently and are more environmentally friendly. IOSI has had success in this area – breaking certain complexes selectively – and finding ways to quicken the catalyst. Through the computational work of Dr. Ylijoki and his two students, the IOSI team is excited to be seeing some other unique aspects to the complexes that could be applied to other industries. Finding more efficient, environmentally better ways of cleaning oil from Alberta’s oil sands will help Canada economically, environmentally, and internationally. Dr. Ylijoki has received additional computing resources for 2015 through Compute Canada’s national Resource Allocation Competition.

Edible Oils

Have you ever wondered why foods contain trans fats, or why dough needs so much salt, or why cheese tastes so good? Dr. David Pink at St. Francis Xavier University is a theoretical physicist working on edible oils, with the intent of making them healthier for people to eat. Food companies will have to replace certain trans fats in their products and the big question is “by what can they be replaced?” The problem arises from the fact that (solid) trans fats help create liquid oil-binding structures in products such as shortenings. Without their “Oil Binding Capacity”, shortenings and similar products just won’t work. But, industrially-manufactured trans fats created via hydrogenation have been shown to damage human health and the US Food & Drug Administration (USFDA) will require producers to cease using them. Accordingly, to replace them, we need alternatives that are inexpensive, edible and behave the same way as trans fats so that consumers won’t be able to tell the difference. Working in collaboration with Dr. Alejandro Marangoni, Professor of Food Science at the University of Guelph, the process begins with trying to understand what solid fats structures arise in edible oils and why they trap the oil so as to exhibit the desired Oil Binding Capacity. Without understanding those fundamental things, researchers can only make, at best, educated guesses as to what ingredient can be used to successfully replace them – an inefficient way to try to solve a multimillion dollar problem. Instead, Pink began by modelling crystalline nanoplatelets, the most stable small solid fats in the oils, then simulated their interactions to study them. Because of the models’ complexity – edible oils involve many components – he had to make use of computer simulations, working with his Research Associate, Bonnie Quinn, and using ACENET. The goal was to predict what structures develop in edible oils. Pink says, “If it wasn’t for ACENET, I wouldn’t even be able to begin.”. Pink predicted the experimental structures which arise in systems using ultra-small angle X-ray scattering (USAXS). He also predicted the existence of stacks of crystalline nanoplatelets, called TAGwoods. His predictions were all confirmed by his PhD student. He then made predictions about solid fats which become coated with semi-liquid oil components. He, Dr. Shajahan Razul of ACENET and Pink’s undergraduate student carried out atomic scale molecular dynamics simulations and showed that Pink’s assumptions about coated solid fats were justified and that they will indeed bind oil. Subsequent projects will address how larger structures get formed, so that he can begin searching for replacements for trans fats. One such project will probe the dynamics of edible oils using dissipative particle dynamics, a simulation technique that can study larger scale systems over longer timescales. In recent months, Pink has branched out. With Dr. Marangoni’s leadership and an industry collaboration, he is modelling cheeses to discover the essential aspects of their structures. Pink is also modelling dough. Bread makers will be required to reduce the amount of salt and this can make the dough sticky. Working with Dr. Erzsebet Papp-Szabo, who provides input about the chemistry of dough, he has just finished developing models and has some preliminary results. Now in his 70s, by most people’s standards, David Pink should be retired. “But,” he said, “I’m simply having too much fun working with Alejandro, with my other colleagues and with my students.” And he is pleased that his work has been recognized by the 2015 Distinguished Service/Outstanding Achievement Award from the Edible Applications Technology division of the American Oil Chemists’ Society.