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From materials research to solar power, NERSC resources help shed light on new solutions to our energy needs
July 3, 2014
By Kathy Kincade
In 1974, President Gerald R. Ford signed the Energy Reorganization Act, paving the way for the Office of Basic Energy Sciences and NERSC.
Since the oil embargo of the 1970s, the quest for alternative energy resources has been a driving force behind the Department of Energy’s (DOE) Office of Basic Energy Sciences (BES).
BES was formed in 1977 as a response to the Energy Reorganization Act of 1974, which provided specifically for energy research in non-nuclear areas. The research disciplines that the BES program supports—condensed matter and materials physics, chemistry, geosciences, and aspects of physical biosciences—are those that explore the basic structures and processes with the goal of discovering new materials and designing new chemical processes. BES is divided into three divisions covering a broad range of energy-related science:
• Materials Sciences and Engineering
• Chemical Sciences, Geosciences and Biosciences
• Scientific User Facilities
The Energy Reorganization Act of 1974 also paved the way for NERSC. The energy crisis of the early 1970s led to increased funding for the DOE’s magnetic fusion energy program, and simulating the behavior of plasma in a fusion reactor required a computer center dedicated to this purpose. Founded in 1974 at Lawrence Livermore National Laboratory, the Controlled Thermonuclear Research Computer Center—what today we know as NERSC—was the DOE’s unclassified supercomputer center and was the model for those that followed.
Over the years the center's name was changed to the National Magnetic Fusion Energy Computer Center and later the National Energy Research Supercomputer Center. In 1983 NERSC's role was expanded beyond the fusion program, and it began providing a small percentage of its resources to programs funded by the DOE Office of Energy Research (now the Office of Science). In 1990 NERSC’s name was altered once again, to the National Energy Research Scientific Computing Center, and the facility was opened up to researchers in all Office of Energy Research program offices.
Then as now, NERSC works closely with BES to support its mission. BES-funded projects account for more projects at NERSC than any other Office of Science program office. In 2013, NERSC allocated computing time to 312 BES projects and saw those projects utilize more than 820,000 computing hours—37 percent of total usage for the year.
Through these projects, researchers at universities and national labs around the nation use NERSC’s supercomputing resources to explore the scientific foundations for clean and sustainable energy technologies and to develop new and improved materials to enable these technologies. In 2013 materials science research projects topped the list of NERSC usage with 266 million computing hours.
Here’s a look at how NERSC and BES have helped the research community gain new insights into renewable energy sources, new materials and related energy science technologies and applications.
Two protein assemblies in a plant cell's chloroplasts -- Photosystem II (blue and red) and light-harvesting complex II (green and purple) -- are key to initiating photosynthesis. Image: Anna Schneider, UC Berkeley, and Lester Hodges, Berkeley Lab
“Green” Energy
Concerns about energy supplies and climate change are pushing the research community to find safe, clean, sustainable alternatives to fossil fuels. For example, if we could unlock the sugars stored in plant cellulose, then hardy, high yielding, non-food crops like switchgrass could be turned into biofuels, rather than using corn or other food crops. Computer simulations carried out at NERSC helped researchers figure out how to do just that.
http://www.nersc.gov/news-publications/news/science-news/2011/turning-grass-into-gas-for-less/
Other efforts to develop “green” alternatives to fossil fuels involve harnessing the power of the sun through artificial photosynthesis. Understanding the inner workings of photosynthesis is key to building these new man-made energy resources, and simulations run on NERSC supercomputers shed new light on these molecular mysteries.
And while solar power has long been considered a viable clean energy option, it is still more expensive on average than fossil fuels. But scientists are making headway in their efforts to change this scenario.
More recently, computer simulations conducted at NERSC demonstrated how using a new type of material could enable thinner, more lightweight solar panels that provide power densities—watts per kilogram of material—orders of magnitude higher than current technologies.
And although greenhouse gases such as carbon dioxide (CO2) are considered a primary contributor to global climate change, some researchers contend that CO2 represents a virtually unlimited energy resource that can be recycled into carbon-neutral fuels and chemicals.
https://www.nersc.gov/news-publications/news/science-news/2013/turning-greenhouse-gases-into-gold/
Materials Science
Materials science deals with the study of matter and its properties and then using this knowledge to design new materials. It incorporates elements of physics and chemistry and is at the forefront of nanotechnology research.
Materials science studies conducted using NERSC resources cover a broad range of technologies and currently account for the largest segment of research projects at NERSC. Between 2003 and 2012, NERSC allocations to materials research projects nearly doubled, from 11 percent to 21.2 percent. Much of this research is designed to find new ways to improve the lifetimes and efficiencies of storage devices such as capacitors and batteries:
Over the last two decades, many NERSC projects have also sought to shed light on materials at the nanoscale—chemicals or objects in the 1-100 nanometer range (or about one-thousandth the size of a human hair)—such as quantum dots, nanorods, nanoparticles and other nanostructures used in a variety of applications:
http://www.nersc.gov/news-publications/news/science-news/2004/tuning-the-nanoworld/
This simulation of a 1 nanometer-wide indium nitride wire shows the distribution of an electron around a positively charged “hole.” Strong quantum confinement in these small nanostructures enables efficient light emission at visible wavelengths.
NERSC’s efforts to support materials science research aren’t just limited to hardware and software. The center also hosts the popular Materials Project science gateway, which aims to take the guesswork out of finding the best material for a job—be it a new battery electrode or a lightweight spacecraft body—by making the characteristics of inorganic compounds available to any interested scientist.
The Materials Project employs an approach to materials science inspired by genomics. But rather than sequencing genomes, researchers are using supercomputers to characterize the properties of inorganic compounds, such as their stability, voltage, capacity and oxidation state. The results are then organized into a database with a user-friendly web interface that gives all researchers free and easy access and searching.
Launched in 2011 as an experimental project developed by researchers from Berkeley Lab and MIT, the Materials Project database today boasts 35,000 materials and 5,000 users, making it the most sophisticated open materials database yet fielded.
For more information about BES and its energy research efforts, go to http://science.energy.gov/bes/.
About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, NERSC serves almost 10,000 scientists at national laboratories and universities researching a wide range of problems in climate, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.
