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Catching Carbon with Computer Simulations

CRD and Material Sciences Researchers Receive $2 Million to Develop Efficient Carbon Capture Simulation Tools

September 30, 2010

By Linda Vu
Contact: cscomms@lbl.gov

Fossil fuel burning power plants currently produce about 40 percent of all human generated carbon dioxide (CO2) gas in the United States. Because CO2 keeps Earth's heat from dissipating into space, experts believe that its increased presence in the atmosphere is directly causing global temperatures to rapidly rise. Meanwhile many researchers also believe that this warming trend could be greatly mitigated if technologies, which capture and separate CO2 gas before it reaches the atmosphere, were incorporated into the design of new power plants.

Although these "carbon capture" technologies exist today, they currently consume too much energy to be costeffective. Like a car's air-conditioning system, these tools are "power parasites" that feed off of electricity generated by their "host." And experts predict that in the existing research and development workflow, it will take at least another 10 to 30 years for novel solutions to be developed, commercialized and widely deployed.

To speed up this workflow, the Department of Energy is dedicating $40 million in American Recovery and Reinvestment Act funds to develop an integrated suite of computer simulation tools that will validate technological concepts for carbon capture and storage technologies. Researchers in the Lawrence Berkeley National Laboratory's Computational Research and Material Science Divisions will receive $2 million from the Carbon Capture Simulation Initiative (CCSI) to build a software framework that enables communications between existing modeling tools and provide software development support.

factory exhaling fumes"Power plants are very expensive to build, and the complexity of the structure significantly increases with the implementation of a carbon capture system. So before investors decide to build a power plant that employs this technology, they need assurances that everything will work the way it is supposed to," says Juan Meza, head of the Berkeley Lab's High Performance Computing Research Department (HPCRD).

He notes that advanced modeling and simulation capabilities have the potential to significantly reduce the time, capital, and operational costs required for the development and deployment of novel carbon capture technologies. Using computer simulations researchers can watch the molecular-level dynamics of carbon capturing materials, then scale up to explore how this material functions at the device-level and see how the device functions in a production power plant—within weeks and months. This workflow essentially reduces and possibly avoids costly intermediate scale testing, like building several prototypes.

"This is a proven process, recently General Motors credits the use of 3D mathematical modeling with time savings in the validation of factory design that allowed them to build the Grand River Assembly plant in only 21 months," adds Meza, who will lead the Berkeley Lab contingent of the CCSI.

The initiative brings together five DOE National Laboratories—Los Alamos, National Energy Technology, Pacific Northwest, Lawrence Berkeley and Lawrence Livermore—as well as partners in academia and industry. According to Meza, the partnership with industry is particularly important to "ensure that the computational tools being developed are both effective and useful for the end customers."

"If the people who are designing and building power plants do not find our tools useful, then all of our hard work is for nothing," he adds.

Putting the Simulation Pieces Together

Scientists must run several different levels of simulations to determine whether a carbon capture device will work successfully in a fully functioning power plant.

"There are the basic-level computer models that explore the molecular-level dynamics of carbon capturing materials, the device-level that validates technology design, the static power plant simulations that dissect how the device will actually capture CO 2, and finally the system-level simulations that observe how the carbon capture system works in a fully-functioning power plant," says Paolo Calafiura of Berkeley Lab's Computational Research Division who will be leading the CCSI's software development support. Because these model experts are located at National Laboratories and Universities around the country, Calafiura's work will be crucial for coordinating this work.

He notes that most of these modeling tools from the basic-to system-level currently exist, but they are written in different languages and use different file formats. Thus to scale up from a basic-to device-level simulation, researchers must manually convert the data into a format and scale that the next simulations can read, and so on. This process is not only tedious and time-consuming, but it makes it difficult for experts to validate and quantify the technology's effectiveness as the designs scale up.

This is where Deb Agarwal of Berkeley Lab comes in. She is leading the development of a software framework that enables each of these existing models to automatically communicate with each other. "This framework is essentially the glue that binds existing simulations tools together, allowing researchers to scale up technology concepts and see the big picture in months instead of decades," says Agarwal.

"We ultimately want to enable investors to skip intermediate prototyping steps, which are expensive and stretch out the research, development and deployment process for new technologies into decades," she adds.

In addition to Agarwal, Califiura and Meza, Berend Smit of the Berkeley Lab's Material Science Division and the Chemical and Biomolecular Engineering Department at UC Berkeley will also contribute to the CCSI. Additionally, Berkeley Lab's Don DePaolo, Curt Oldenburg and Jens Birkholzer will also receive approximately $2 million in funding from the American Recovery and Reinvestment Act to explore effective methods for storing CO2.

Read Secretary Chu's Announcement about the new Capture and Storage Simulation Initiative.

About Computing Sciences at Berkeley Lab

High performance computing plays a critical role in scientific discovery. Researchers increasingly rely on advances in computer science, mathematics, computational science, data science, and large-scale computing and networking to increase our understanding of ourselves, our planet, and our universe. Berkeley Lab’s Computing Sciences Area researches, develops, and deploys new foundations, tools, and technologies to meet these needs and to advance research across a broad range of scientific disciplines.