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SOFTWARE INFRASTRUCTURE FOR WEB-ENABLED CHEMICAL-PHYSICS SIMULATIONS

Description:

Please Note that a Letter of Intent is due Tuesday, September 06, 2016

Program Area Overview

OFFICE OF BASIC ENERGY SCIENCES

The Office of Basic Energy Sciences (BES) supports fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels in order to provide the foundations for new energy technologies and to support DOE missions in energy, environment, and national security. The results of BES-supported research are routinely published in the open literature.

A key function of the program is to plan, construct, and operate premier scientific user facilities for the development of novel nanomaterials and for materials and chemical characterization through x-ray and neutron scattering; the former is accomplished through five Nanoscale Science Research Centers and the latter is accomplished through the world's largest suite of light source and neutron scattering facilities. These national resources are available free of charge to all researchers based on the quality and importance of proposed nonproprietary experiments.

A major objective of the BES program is to promote the transfer of the results of our basic research to advance and create technologies important to Department of Energy (DOE) missions in areas of energy efficiency, renewable energy resources, improved use of fossil fuels, the mitigation of the adverse impacts of energy production and use, and future nuclear energy sources. The following set of technical topics represents one important mechanism by which the BES program augments its system of university and laboratory research programs and integrates basic science, applied research, and development activities within the DOE.

For additional information regarding the Office of Basic Energy Sciences priorities, click here.

 

13. SOFTWARE INFRASTRUCTURE FOR WEB-ENABLED CHEMICAL-PHYSICS SIMULATIONS

Maximum Phase I Award Amount: $150,000

Maximum Phase II Award Amount: $1,000,000

Accepting SBIR Applications: YES

Accepting STTR Applications: YES

The Office of Basic Energy Sciences (BES), within the DOE’s Office of Science, seeks to advance the standards for predictive computational modeling in chemical physics, which is a key for research conducted by researchers in universities, laboratories and industry.

Grant applications are sought in the following subtopics:

 

a. Webware and Depot for Chemical-Physics Simulations and Data

The Department of Energy seeks to speed delivery of new molecular and material systems for clean energy by enabling prediction of functionalities and processes of such systems prior to synthesis. Such computational predictive capabilities are also of importance to atomic and molecular physics, chemistry and chemical biology, coherent control of chemical reactions, materials sciences, magnetic- and electric-field phenomena, optics, and laser engineering. Recent advances in theory, algorithms, and hardware in materials and chemical sciences are yet to be widely available to the majority of scientifically and technically capable communities in the United States, especially those in the commercial sector. This topic seeks to reverse this situation and contribute to one goal of the Materials Genome Initiative which includes enhancing the rate of breakthroughs in complex materials chemistry and materials design. Creation of national web-enabled infrastructure for predictive theory and modeling is needed to facilitate the coordination and sharing of information and data, scalable codes, and for their implementation on or transfer to new architectures. In addition, a web-based infrastructure is needed to impose universal standards for data inputs and outputs in the multitude of codes and methodologies or to capitalize upon semantic strategies for bypassing the need for universal standards altogether. Industrial needs that are dependent on rapid insertion of capabilities developed by basic energy scientists include:

 -        Commercially viable transitioning and/or sustainably availing of validated computational approaches that span vast differences in time and length scales.

 -        Commercially viable transitioning and/or sustainably availing of robust and sustainable computational infrastructure, including software and applications for chemical modeling and simulation.

Resulting infrastructure should provide economically feasible means that allow networks consisting of specialized simulation groups to be linked with researchers in academia, industry, and government.

Grant applications are sought to develop and improve web-based tools for access to predictive theory and modeling.

Questions – Contact: Mark Pederson, mark.pederson@science.doe.gov

 

b. Other

In addition to the specific subtopic listed above, the Department invites grant applications in other areas that fall within the scope of the topic description above.

Questions – Contact: Mark Pederson, mark.pederson@science.doe.gov

 

References:

1.     Executive Office of The President National Science and Technology Council, 2011, Materials Genome Initiative for Global Competitiveness, p. 18. (www.whitehouse.gov/sites/default/files/microsites/ostp/materials_genome_initiative-final.pdf)  

 

2.     Galli, G., and Dunning, T., U.S. Department of Energy, 2009, Discovery in Basic Energy Sciences: The Role of Computing at the Extreme Scale, Scientific Grand Challenges, p. 117. (http://science.energy.gov/~/media/ascr/pdf/program-documents/docs/BES_exascale_report.pdf)

 

3.     Crabtree, G., Glotzer, S., McCurdy, B., U.S. Department of Energy, 2010, Computational Materials Sciences and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science, Report of the Department of Energy Workshop, p. 32. (http://science.energy.gov/~/media/bes/pdf/reports/files/Computational_Materials_Science_and_Chemistry_rpt.pdf)  

 

4.     U.S. Department of Energy, 2011, A Workshop to Identify Research Needs and Impacts in Predictive Simulation of Internal Combustion Engines (PreSICE), Sponsored by the Office of Basic Energy Sciences, Office of Science and the Vehicle Technologies Program, Office of Energy Efficiency and Renewable Energy, p. 54. (http://science.energy.gov/~/media/bes/pdf/reports/files/PreSICE_rpt.pdf)  

 

5.     U.S Department of Energy, 2010, Basic Research Needs for Carbon Capture: Beyond 2020, Report based on SC/FE Workshop, p. 196. (http://science.energy.gov/~/media/bes/pdf/reports/files/Basic_Research_Needs_for_Carbon_Capture_rpt.pdf)  

 

Subcommittee on Theory and Computation of the Basic Energy Sciences Advisory Committee, U.S. Department of Energy, 2005, Opportunities for Discovery: Theory and Computation in Basic Energy Sciences, Report based on BESAC Deliberations. (http://science.energy.gov/~/media/bes/besac/pdf/Theory-and-Computation_rpt.pdf

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