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Computational Research Needs in Alternative and Renewable Energy

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Computational Research Needs in Alternative and Renewable Energy Howard_CRNARE_Final_Report_v2_2-6-08-final draft.doc ii Cover graphics, clockwise from left: • Developing systems for high-density storage of hydrogen is crucial to successful hydrogen technology deployment. Numerous promising possibilities are being pursued, and high-performance computer modeling can play a key role. The depicted Ti14C13 titanium carbide nanoparticle displays aspects of both hydrogen spillover and dihydrogen bonding, and can adsorb 68 hydrogen atoms for nearly 8% weight hydrogen storage. • Exoglucanases, also known as cellobiohydrolases, are key catalysts in the enzymatic breakdown of cellulose to sugars, perhaps the most critical step in developing the capability to economically produce fuels and chemicals from fibrous biomass as well as sugar or starch. • Quantum dots are nanoscale photovoltaic crystals that can be "tuned" to particular wavelengths by varying their size, leading to potentially far greater efficiency than bulk materials. • A two-dimensional section extract of a wind turbine flow field developed with computational fluid dynamics modeling; the intricate structure of the flow field is responsible for powerful aerodynamic loads and complex aeroacoustic emissions. Graphic courtesy of P. Morris, L. Long, and K. Brentner, Pennsylvania State University. • Many transmission lines of the future electrical grid may look similar to those of today, but they will likely carry information as well as energy, allowing the control of electrical appliances and electrical generators, to better match the real-time needs of the system. All of these next-generation energy technologies require a vastly increased understanding and manipulation of fundamental processes—capabilities that can be greatly enhanced by high- performance, computing-based models and simulations. Computational Research Needs for Alternative and Renewable Energy DOE/GO-102008-2611 COMPUTATIONAL RESEARCH NEEDS FOR ALTERNATIVE AND RENEWABLE ENERGY U.S. Department of Energy Workshop Report Co-Chairs Greg Bothun, University of Oregon Steve Hammond, National Renewable Energy Laboratory Stephen Picataggio, Synthetic Genomic Solutions, Inc. Organizing Committee Ross Guttromson, Pacific Northwest National Laboratory Mike Heben, National Renewable Energy Laboratory Mike Himmel, National Renewable Energy Laboratory Kai-Ming Ho, Iowa State University and Ames Laboratory Moe Khaleel, Pacific Northwest National Laboratory Shawn-Yu Lin, Rensselaer Polytechnic Institute Costas Maranas, Pennsylvania State University Phani Nukala, Oak Ridge National Laboratory Scott Schreck, National Renewable Energy Laboratory DOE Office of Science Contact Gary Johnson, Office of Advanced Scientific Computing Research DOE Office of Energy Efficiency and Renewable Energy Contact Sam Baldwin, Chief Technology Officer Administration Joree O’Neal, Oak Ridge Institute for Science and Education Publication National Renewable Energy Laboratory ii EXECUTIVE SUMMARY America and the world face significant and urgent challenges rooted in the way we power and fuel our economies. The scale of the challenge requires an unprecedented response. Global energy demand is projected to grow dramatically in the coming decades, driven by rising standards of living and by continued worldwide population increases. Developing cost-effective renewable energy sources to meet future energy demand in an environmentally responsible manner is critical to achieving both energy security and overall sustainability. According to the Energy Information Administration (EIA) report, Annual Energy Outlook 2006, renewable energy sources represent only 6.8% of the U.S. energy supply. In spite of this very modest level, 28 states and the District of Columbia have established renewable portfolio standards (RPSs), which mandate that electric utilities generate a certain percentage of electricity from renewable sources within the next one to two decades. The percentages vary by state, from 11% to 30%. In addition to the state mandates, ambitious national goals have been set as well. For example, the President’s 2007 State of the Union Address set a goal to produce sufficient biofuels to reduce domestic gasoline usage by 20% in 10 years. The current state of our energy portfolio, coupled with concerns about climate change and projections that world energy demand will double by 2050, make meeting future energy needs in an affordable, reliable, and environmentally sensitive manner a true grand challenge. Realizing the full potential of alternative and renewable energy will require advances in the underlying technologies as well as adaptations in the existing energy infrastructure. High- performance computing capabilities and state-of-the-art numerical simulation models will play a key role in accelerating the scientific and engineering progress necessary to fulfill this potential and is critical to advancing our understanding of the fundamental phenomena involved, from the smallest spatial and temporal scales to the integration and design of full systems. Advances in high-performance computing, numerical methods, algorithms, and software design now enable scientists and engineers to solve large-scale problems that were once thought intractable. In response to these challenges, the U.S. Department of Energy (DOE) Office of Science (SC) and the DOE Office of Energy Efficiency and Renewable Energy (EE) convened a workshop on Computational Research Needs for Alternative and Renewable Energy. The workshop was held September 19–20, 2007, in Rockville, Maryland. It brought together leading renewable energy researchers and computational scientists to identify computational research needs and opportunities in alternative and renewable energy, with a focus on EE mission objectives and SC capabilities. The workshop was divided into five parallel breakout panels: Renewable Fuels—Hydrogen; Renewable Fuels—Bioenergy Conversion; Renewable Electricity—Photovoltaic Solar Energy Conversion; Renewable Electricity—Wind Energy; and Energy Distribution—Grid Futures and Reliability. Each panel developed a set of priority research directions for a program of computational research in alternative and renewable energy. iii • The Hydrogen panel identified five challenges requiring high-performance computing and associated computational research needs, including the simulation of rate processes, new materials, long-term performance of materials, and multicellular devices. • The Bioenergy Conversion panel focused on challenges and computational research needs for cost-effective enzymatic and thermochemical deconstruction of biomass. In both approaches, numerical simulation is vital to understanding and improving the processes. • The Photovoltaic Solar Energy panel’s priorities correlated to a number of different photovoltaic device technologies. Whether developing novel materials with specific optical and electrical properties or optimizing processes for different solar energy conversion technologies, computer simulation is a key part of planned research efforts. • The Wind Energy panel’s priorities center on research needs based on using large-scale computer simulations to reliably predict complex parameters of wind turbine performance over the turbines’ lifetimes—a key need for reducing the cost of energy and risks associated with investment in multimillion-dollar machines. • The Grid Futures and Reliability panel envisioned the future electrical grid—one that operates more efficiently and better accommodates the intermittent nature of renewable energy electrical generation. The challenge of efficiently and reliably operating a vast network composed of traditional centralized power generation, as well as perhaps millions of distributed renewable energy sources, requires high-performance computing in and of itself. The panel’s priorities addressed the impact of policy on such a grid, as well as the transition to it and the related systems needed for it. The challenge is daunting—to enable alternative and renewable energy technologies to achieve their potential in meeting future energy needs. However, high-performance computing and modeling can play a significant and dramatic role in accelerating the required research. Fortunately, we are seeing continued rapid growth in computational capability and favorable reductions in the cost of large-scale simulation. Together, these two trends are enabling substantial simulation-based research and development breakthroughs in numerous fields of science, technology, and engineering. Addressing the computational research needs identified in this workshop report will reap tremendous benefits in terms of advancing the basic science underlying alternative and renewable energy technologies. This will lay the groundwork for, and greatly accelerate, the scientific and technological advances that will play a major role in meeting global energy needs—sustainably and cost effectively. iv CONTENTS Executive Summary....................................................................................................................... iii Introduction and Background ..........................................................................................................1 Workshop Logistics .........................................................................................................................6 Summary of Key Priority Research Directions ...............................................................................7 Common Themes.............................................................................................................................9
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