Developing renewable raw materials for chemicals

image: Marianthi Ierapetritou, Bob and Jane Gore Centennial Professor of Chemical and Biomolecular Engineering, received $3 million in funding from the National Science Foundation’s Future Manufacturing Program to explore renewable feedstocks for chemical manufacturing .
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Credit: Photo by Evan Krape

To solve the climate crisis, it is not enough for everyone to drive electric vehicles and install solar panels on our homes. It’s about rethinking the way we live, including sweeping changes in how we make everyday products.

As researchers strive to find the latest and greatest technologies the world needs to be more resilient and sustainable, a team of educators from the University of Delaware aims to create a blueprint for a future of more renewable manufacturing thanks to a $3 million grant from the National Science Foundation.

“It’s important to educate the next generation of engineers to try to change the mindset of how we use the limited resources we have,” said Marianthi Ierapetritou, Chair of the Bob and Jane Gore Centennial of Chemical and Biomolecular Engineering. of the DU. She will lead the project working with Department of Chemical and Biomolecular Engineering Professors Dionisios Vlachos and Raul Lobo, Department of Electrical and Computer Engineering Associate Professor Hui Fang and Joseph R. Biden, Jr. School of Public Policy and Administration Assistant Professor Kalim Shah will launch the future fabrication project in 2022.

The aim is to thoroughly review the existing literature on renewable products and processes in manufacturing, which will help researchers synthesize existing data and identify knowledge gaps. From this, researchers can develop a framework to examine the potential economic, environmental, and trade impacts of alternative products and processes, while assessing the realistic likelihood of introducing new “green” solutions into supply chains and markets. existing consumer markets.

“The big idea here is how to better use the available information,” Ierapetritou said. “It’s a collaboration between chemical engineering, computer science and public policy.”

Several undergraduate and graduate students from the College of Engineering and the Biden School will participate in some computational work, research, and design while collaborating with real-world chemical companies and with the American Institute of Chemical Engineers Rapid Advance in Process Intensification Deployment (RAPID) Institute as a manufacturing partner. Funding for the project is expected to span four years.

By using computers to extract innovations from existing studies – a task that would take graduate students months or years – these researchers can extract the information needed to better understand what it will take to change the way we produce and consume. some products.

“We are kind of a support team, while the chemical engineering team has to use the information we extract,” Fang said. “It’s as if we were bringing together all the recipes available to allow the chef to create new dishes.”

Since many products used every day are created from petrochemicals (fossil fuels), researchers are looking for ways to create more renewable products that require less energy and produce less waste. A consensus of scientists around the world says that greenhouse gas emissions must reach zero globally to avoid a level of global warming is expected to result in climate catastrophes more catastrophic than the deadly floods, fires and storms seen in recent years around the world.

But finding renewable and realistic substitutes for the way companies make products means being innovative at the molecular level, explained Vlachos, Unidel Dan Rich Chair in Energy, professor of chemical and biomolecular engineering, director of the Catalysis Center for Energy Innovation and director of Delaware Energy Institute.

This task can be tackled much more efficiently when computational intelligence is involved. Instead of using expensive lab equipment, chemicals, molecules, and catalysts, researchers can use computer programs based on chemistry and data science to point them in the right direction.

“You don’t want to build a $20 billion factory and then it fails. It would be a disaster,” Vlachos said. “I want my computer programs to make better predictions. So how do you build the new chemical pathway to get from here to there? We need the computer to tell us.

It also means teaching computer chemistry, which means models can only be as good as they are trained to be. Yet these programs will be able to process information exponentially faster than a group of human researchers engaged in trial-and-error experiments, while eliminating the need for physical resources.

For example, computer programs could extract everything from the existing scientific literature on how a molecule like the sugar glucose reacts. With this information, the model could then explore how different combinations of different molecules work and what new results the varying combinations might have, such as how sugar and salt combinations might impact a cake mix.

“We transform this whole process and use computer science and computer simulations to understand the options and provide you with the best alternative without even stepping into the lab,” Ierapetritou said. “That’s why we talk about ‘manufacturing of the future’. It does not address current manufacturing needs, but rather future needs and the direction we would like to take.

Beyond finding the ideal molecules and processes to create more sustainable products, the project will also examine the feasibility of producing these items. If, for example, the raw materials to create something are only seasonally available in certain places, such as usable corn waste after the fall harvest, would it be more efficient and cost effective to have manufacturing units modular units that can be moved at certain times of the year instead of building a huge manufacturing plant that would require additional transportation of raw materials?

“I think it could revolutionize the way we think about supply chain,” Ierapetritou said. “Especially now that we are all paying the price for not optimizing supply chains.”

This same interdisciplinary team is also working on a similar project funded by the NSF and in collaboration with the University of Kansas and Pittsburg State University to find sustainable substitutes for plastics.

To possibly work, these solutions must also be reality-based, which means that these options must also take into account the logistics and costs of production and processing, real markets, consumer attitudes and potential environmental impacts.

“The second element is the market element,” said Shah, an assistant professor at the Biden School. “How do we market this green or eco-responsible approach to industry? »

The modeling Shah will work with in this project — called “agent-based modeling” — will allow researchers to simulate real-world circumstances to determine whether a certain product would perform at a higher level, he explained. But human behavior is not exactly easy to model.

“We’re not going to assume that we know how different types of actors are going to act,” Shah said. “We’re going to do behavioral surveys of people, communities, businesses and use behavioral and physical principles and ideas to try to translate what we get from surveys into rules that we can program.”

This project focuses on optimizing the future processes that will be needed to develop new products that can deliver climate-related benefits, whether it’s how source materials are harvested, how these chemicals are processed or how the products are actually made. This includes end-to-end supply chain processes, as well as the role that bringing a new “green” solution to market will play.

Using agent-based modeling, researchers can simulate how a product and its related treatment would fit into particular industries, or where their proposed idea might encounter unexpected obstacles.

“Think of it like anything that goes into Sims game programming,” Shah said, noting that their model outputs will be a collection of numbers, diagrams and statistics, not as aesthetically pleasing as a virtual game of several million dollars.

As scientists try to communicate an urgent need for rapid change to address the climate crisis, simulations like the one Shah plans to develop for this project could also be applied to other projects. The calculation and modeling work carried out by Fang could also be applied to other similar projects.

“There are multi-scale and multi-level models, and ultimately we want to bring it all together,” Vlachos said. “Then we need to bring society and decision-making in, not just science itself, and see where we’re going.”

“A scientific, evidence-based, data-driven model can help move the country in the right direction with the right science. Now we have to deliver. We will deliver.


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