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Primeur weekly 2011-11-14

Special

International data Grids to be highlighted by RENCI at SC11 ...

Japan's K Computer tops 10 Petaflop/s to stay atop TOP500 List ...

NASA and DOE's Lawrence Livermore National Laboratory confirm Obsidian's BGFC first order functionality ...

Adaptive Computing delivers intelligent Grid resource management to Gaea, NOAA's new climate modelling and research system ...

Exascale supercomputing

NCAR selects IBM for key components of new Supercomputing Center ...

The Cloud

Terascala announces enhanced version of proven storage management solution for fast data analysis in the Cloud and in shared resource environments ...

Terascala announces support for Lustre 2,1 ...

The Green Grid and Open Data Center Alliance form strategic collaboration to drive efficient Cloud resource standards ...

EuroFlash

Submissions for ISC research papers and tutorials now being accepted ...

Post Doc position available at INAF in Catania, Sicily ...

DataDirect Networks' groundbreaking Storage Fusion Architecture (SFA) System selected to power Europe's fastest supercomputer ...

European industry and research centres join forces to create a European Technology Platform for High Performance Computing ...

Russian Academy of Sciences expands GPU supercomputing infrastructure to accelerate scientific research ...

PRACE to issue project access 4th call for proposals for Tier-0 and Synchronized Call for Tier-1 ...

USFlash

Terascala announces membership in OpenSFS ...

Supercomputers accelerate development of advanced materials ...

Kraken set to deliver 2 billionth CPU hour, sustains 96 percent utilization ...

NEC developing next generation vector supercomputer - aiming for the world's leading energy-efficient supercomputer ...

Blacklight goes to work at the Pittsburgh Supercomputing Center ...

Fujitsu launches PRIMEHPC FX10 supercomputer ...

Platform Computing announces support for upcoming Intel Many Integrated Core architecture-based products ...

NASA selects next-generation SGI ICE HPC platform for technology upgrade ...

SDSC's Triton Resource helps develop new model for forecasting California solar power production ...

U.S. Department of Energy Laboratory selects DataDirect Networks' SFA12K Storage to enable clean energy technology insight and discovery ...

Rensselaer Polytechnic Institute researchers use supercomputer to study effects of stacking graphene nanoribbons ...

Appro has been selected for the second time to support the High Performance Computing Modernization Programme (HPCMP) to improve supercomputing capabilities ...

Chinese researchers tap GPU supercomputer for world's first simulation of complete H1N1 virus ...

For the first time, IBM brings mainframe and Windows together ...

AMD processors power leading research and academic supercomputers ...

Mali-T658 GPU extends graphics and GPU compute leadership for high performance devices ...

ORNL fundamental discovery casts enzymes in new light ...

Altera's Stratix IV FPGAs deliver unprecedented acceleration for world's most powerful reconfigurable supercomputer ...

Supercomputers accelerate development of advanced materials

3 Nov 2011 Berkeley - New materials are crucial to building a clean energy economy - for everything from batteries to photovoltaics to lighter weight vehicles - but today the development cycle is too slow: around18 years from conception to commercialization. To speed up this process, a team of researchers from the U.S. Department of Energy's Lawrence Berkeley National Laboratory and the Massachusetts Institute of Technology (MIT) teamed up to develop a new tool, called the Materials Project, which launches this month.

"Our vision is for this tool to become a dynamic 'Google' of material properties, which continually grows and changes as more users come on board to analyze the results, verify against experiments and increase their knowledge", stated Kristin Persson, a Berkeley Lab chemist and one of the founding scientists behind the Materials Project. "So many scientists can benefit from this type of screening. Considering the demand for innovative clean energy technology we needed most of these materials yesterday."

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.

"First-principles calculations have reached the point of accuracy where many materials properties, relevant for photovoltaics, batteries and thermo-electrics, can be reliably predicted", stated Gerbrand Ceder, an MIT professor of materials science and engineering and founder of the Materials Project.

A better battery - one that is cheaper and has more power and energy while being safe - could finally make possible the dream of an electric vehicle reaching performance and cost parity with a gasoline-powered car. But beyond batteries, novel materials could transform a host of other industries, from food packaging to buildings. For example, the Materials Project is working with with several entities interested in making stronger, corrosion-resistant lightweight aluminum alloys, which could make possible lighter vehicles and airplanes.

"Materials innovation today is largely done by intuition, which is based on the experience of single investigators", stated Kristin Persson, who works in Berkeley Lab's Environmental Energy Technologies Division. "The lack of comprehensive knowledge of materials, organized for easy analysis and rational design, is one of the foremost reasons for the long process time in materials discovery."

President Obama has recognized the importance of advanced materials with his announcement in June of the Materials Genome Initiative "to double the speed with which we discover, develop, and manufacture new materials". Many of the concepts of that initiative were inspired by the Materials Project, Kristin Persson said.

"By accelerating the development of new materials, we can drive discoveries that not only help power clean energy, but also are used in common consumer products", stated Secretary of Energy Steven Chu. "This research tool will help the United States compete with other developers of new materials, and could potentially create new domestic industries."

Discovering new materials and strengthening the properties of existing materials are key to improving just about everything humans use - from buildings and highways to modern necessities. For example, advances in a group of materials called "critical materials" are more important to America's competitiveness than ever before - particularly in the clean energy field. Cell phones, wind turbines, solar panels and a variety of military technologies depend on these roughly fourteen elements (including nine "rare earth" elements). With about 90 percent coming from China, there are growing concerns about potential supply shortages and disruptions.

With the Materials Project, researchers can use supercomputers to characterize properties of inorganic compounds, including their stability, voltage, capacity, and oxidation state, which had previously not been possible. The results are then organized into a database that gives all researchers at DOE's national labs free access.

With the help of supercomputers at the Department of Energy's National Energy Research Scientific Computing Center (NERSC), the Berkeley Lab Lawrencium cluster and systems at the University of Kentucky, the Materials Project database currently contains the structural and energetic properties of more than 15,000 inorganic compounds, and up to hundreds more are added every day. Researchers are continuously adding new properties to enable true rational design of new materials for a wide variety of applications.

To build the Materials Project web tool, the team approached computer systems engineers at NERSC who have extensive experience building web-based interfaces and technologies - called science gateways - that make it easier for scientists to access computational resources and share data with the rest of their community.

"The Materials Project represents the next generation of the original Materials Genome Project, developed by Gerbrand Ceder's team at MIT", stated Shreyas Cholia, a NERSC computer engineer who helped develop the Materials Project tool. "The core science team worked with developers from NERSC and Berkeley Lab's Computational Research Division to expand this tool into a more permanent, flexible and scalable data service built on top of rich modern web interfaces and state-of-the-art NoSQL database technology."

Already, scientists are using the tool to work with several companies interested in making stronger, corrosion-resistant lightweight aluminum alloys, which could make it possible to produce lighter weight vehicles and airplanes. Scientists have also already successfully applied this tool for prediction and discovery of materials used for clean energy technologies, including lithium ion batteries, hydrogen storage, thermo-electrics, electrodes for fuel cells, and photovoltaics.

The Materials Project, which will be hosted on NERSC's science gateway infrastructure, was developed with support from the Department of Energy and a Laboratory Directed Research and Development grant from Berkeley Lab.

In addition to Kristin Persson and Shreyas Cholia, other Berkeley Lab contributors to this project include Michael Kocher, Daniel Gunter, Annette Greiner, David Skinner and David Bailey. MIT collaborators include Gerbrand Ceder, Shyue-Ping Ong, Anubhav Jain, Geoffroy Hautier and Evgueni Chtykov.

The Materials Project can be found at www.materialsproject.org
Source: DOE/Lawrence Berkeley National Laboratory

Back to Table of contents

Primeur weekly 2011-11-14

Special

International data Grids to be highlighted by RENCI at SC11 ...

Japan's K Computer tops 10 Petaflop/s to stay atop TOP500 List ...

NASA and DOE's Lawrence Livermore National Laboratory confirm Obsidian's BGFC first order functionality ...

Adaptive Computing delivers intelligent Grid resource management to Gaea, NOAA's new climate modelling and research system ...

Exascale supercomputing

NCAR selects IBM for key components of new Supercomputing Center ...

The Cloud

Terascala announces enhanced version of proven storage management solution for fast data analysis in the Cloud and in shared resource environments ...

Terascala announces support for Lustre 2,1 ...

The Green Grid and Open Data Center Alliance form strategic collaboration to drive efficient Cloud resource standards ...

EuroFlash

Submissions for ISC research papers and tutorials now being accepted ...

Post Doc position available at INAF in Catania, Sicily ...

DataDirect Networks' groundbreaking Storage Fusion Architecture (SFA) System selected to power Europe's fastest supercomputer ...

European industry and research centres join forces to create a European Technology Platform for High Performance Computing ...

Russian Academy of Sciences expands GPU supercomputing infrastructure to accelerate scientific research ...

PRACE to issue project access 4th call for proposals for Tier-0 and Synchronized Call for Tier-1 ...

USFlash

Terascala announces membership in OpenSFS ...

Supercomputers accelerate development of advanced materials ...

Kraken set to deliver 2 billionth CPU hour, sustains 96 percent utilization ...

NEC developing next generation vector supercomputer - aiming for the world's leading energy-efficient supercomputer ...

Blacklight goes to work at the Pittsburgh Supercomputing Center ...

Fujitsu launches PRIMEHPC FX10 supercomputer ...

Platform Computing announces support for upcoming Intel Many Integrated Core architecture-based products ...

NASA selects next-generation SGI ICE HPC platform for technology upgrade ...

SDSC's Triton Resource helps develop new model for forecasting California solar power production ...

U.S. Department of Energy Laboratory selects DataDirect Networks' SFA12K Storage to enable clean energy technology insight and discovery ...

Rensselaer Polytechnic Institute researchers use supercomputer to study effects of stacking graphene nanoribbons ...

Appro has been selected for the second time to support the High Performance Computing Modernization Programme (HPCMP) to improve supercomputing capabilities ...

Chinese researchers tap GPU supercomputer for world's first simulation of complete H1N1 virus ...

For the first time, IBM brings mainframe and Windows together ...

AMD processors power leading research and academic supercomputers ...

Mali-T658 GPU extends graphics and GPU compute leadership for high performance devices ...

ORNL fundamental discovery casts enzymes in new light ...

Altera's Stratix IV FPGAs deliver unprecedented acceleration for world's most powerful reconfigurable supercomputer ...