Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

SDSC’s Trestles Supercomputer Speeds Clean Energy Research

25.04.2012
A team of Harvard University researchers has been allocated time on the Trestles supercomputer at the San Diego Supercomputer Center (SDSC) at the University of California, San Diego to perform computational calculations with the goal of creating the next generation of organic solar cells as an inexpensive and efficient source of energy.

The allocation is a key part of the team’s efforts to conduct larger, data-intensive computations related to its Clean Energy Project (CEP), which combines the group’s computational chemistry expertise with the large, distributed computing power of IBM’s World Community Grid (WCG).

Specifically, the CEP combines theory, computation, experiments, and grid computing by harvesting idle computing time from donors around the world using the WCG to perform ab initio computational quantum chemistry calculations on a large number of candidate molecules that could potentially form the next generation of solar cells. The complete CEP database will soon be made publicly available to the scientific community.

Despite the success of the CEP – more than 6 million molecular motifs of potential interest have been characterized and thousands of new molecules are being added to its database every day – the program’s research of larger, more complex datasets has been limited because the majority of WCG compute resources consist of home or office PCs and are on public networks, which create issues such as hardware heterogeneity, data transfer speeds, and tailoring of computing times according to the needs and interests of donors.

Enter SDSC’s Trestles system, a resource for modest-scale researchers who need to be as computationally productive as possible. Alán Aspuru-Guzik, an associate professor with Harvard University’s Department of Chemistry and Chemical Biology and head of the CEP initiative, was allocated more than 1.36 million service units, or core-hours, on Trestles through the National Science Foundation’s (NSF) Extreme Science and Engineering Discovery Environment, or XSEDE program, to perform these high-volume computations.

“Trestles allowed us to perform calculations on larger molecular systems that are difficult to calculate elsewhere,” said Aspuru-Guzik. “We were able to perform more complex calculations of systems with more than 300 electrons, which are currently impossible to run on smaller systems. As well as large molecules, the computing power of Trestles let us gather most interesting and promising candidate molecules at a higher level of theory, resulting in a much improved molecular characterization of those systems of interest.”

“Trestles is targeted to users such as Dr. Aspuru-Guzik, who have a large number of long-running, modest core-count jobs,” said Richard Moore, SDSC deputy director and head of SDSC’s data-enabled scientific computing program. “Our ability to provide flexible scheduling without long wait times enables XSEDE users to increase their research productivity.”

The ultimate goal of Aspuru-Guzik’s research is to reduce global dependency on fossil fuel-based economies by developing renewable energy-related technologies such as organic photovoltaics to provide inexpensive solar cells, polymers for the membranes used in fuel cells for electricity generation, and how best to assemble the molecules to make those devices.

“Solar cells are environmentally friendly but still very expensive investments,” said Aspuru-Guzik. “Highly engineered materials are needed, as well as novel designs for solar cells and fuel cells based on organic molecules, which often require compounds with very specific characteristics to efficiently capture and/or storage energy. To make them cost-competitive and more widely accessible, we need new, inexpensive materials that perform better than existing technologies.”

Solar cells built from organic compounds also have the potential of being inexpensive, non-hazardous, lightweight, and semi-transparent. Moreover, they can be easily processed and molded into any desired shape. But synthesizing organic molecules and characterizing them in a lab has been a difficult and time-consuming task, and only a few examples can be experimentally studied per year.

The data-intensive computational runs on SDSC’s Trestles are just one part of a larger effort to develop a broad database for the CEP during the next several months. Aspuru-Guzik and his team then plan to analyze the data for high-performance materials that could potentially lead to new energy technologies.

“Our challenge is to find the right class of molecules that absorb a broad spectrum of sunlight, and efficiently convert it into an easily usable form of energy, such as electricity,” said Suleyman Er, a postdoctoral research fellow at Harvard University and a member of Aspuru-Guzik’s team. “The CEP database provides on-demand access to specific compounds with a wide range of desired properties and electronic structures, but more powerful systems such as Trestles will both increase the speed and expand the scope of our research going forward, and our findings will be appreciated in many other fields of organic electronics.”

Additional CEP researchers include Sule Atahan-Evrenk, Roberto Olivares-Amaya, and Johannes Hachmann, postdoctoral research fellows at Harvard University, as well as Supriya Shrestha and Leon Liu, graduate students at Harvard. In addition to Harvard University and IBM’s WCG, the CEP is supported by the Stanford Global Climate and Energy Project (GCEP), and Molecular Networks GmbH, of Erlangen, Germany.

For a list of current CEP-related publications, please visit http://aspuru.chem.harvard.edu/the-clean-energy-project/.

Jan Zverina | Newswise Science News
Further information:
http://www.sdsc.edu

More articles from Power and Electrical Engineering:

nachricht Linear potentiometer LRW2/3 - Maximum precision with many measuring points
17.05.2017 | WayCon Positionsmesstechnik GmbH

nachricht First flat lens for immersion microscope provides alternative to centuries-old technique
17.05.2017 | Harvard John A. Paulson School of Engineering and Applied Sciences

All articles from Power and Electrical Engineering >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Wafer-thin Magnetic Materials Developed for Future Quantum Technologies

Two-dimensional magnetic structures are regarded as a promising material for new types of data storage, since the magnetic properties of individual molecular building blocks can be investigated and modified. For the first time, researchers have now produced a wafer-thin ferrimagnet, in which molecules with different magnetic centers arrange themselves on a gold surface to form a checkerboard pattern. Scientists at the Swiss Nanoscience Institute at the University of Basel and the Paul Scherrer Institute published their findings in the journal Nature Communications.

Ferrimagnets are composed of two centers which are magnetized at different strengths and point in opposing directions. Two-dimensional, quasi-flat ferrimagnets...

Im Focus: World's thinnest hologram paves path to new 3-D world

Nano-hologram paves way for integration of 3-D holography into everyday electronics

An Australian-Chinese research team has created the world's thinnest hologram, paving the way towards the integration of 3D holography into everyday...

Im Focus: Using graphene to create quantum bits

In the race to produce a quantum computer, a number of projects are seeking a way to create quantum bits -- or qubits -- that are stable, meaning they are not much affected by changes in their environment. This normally needs highly nonlinear non-dissipative elements capable of functioning at very low temperatures.

In pursuit of this goal, researchers at EPFL's Laboratory of Photonics and Quantum Measurements LPQM (STI/SB), have investigated a nonlinear graphene-based...

Im Focus: Bacteria harness the lotus effect to protect themselves

Biofilms: Researchers find the causes of water-repelling properties

Dental plaque and the viscous brown slime in drainpipes are two familiar examples of bacterial biofilms. Removing such bacterial depositions from surfaces is...

Im Focus: Hydrogen Bonds Directly Detected for the First Time

For the first time, scientists have succeeded in studying the strength of hydrogen bonds in a single molecule using an atomic force microscope. Researchers from the University of Basel’s Swiss Nanoscience Institute network have reported the results in the journal Science Advances.

Hydrogen is the most common element in the universe and is an integral part of almost all organic compounds. Molecules and sections of macromolecules are...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Dortmund MST Conference presents Individualized Healthcare Solutions with micro and nanotechnology

22.05.2017 | Event News

Innovation 4.0: Shaping a humane fourth industrial revolution

17.05.2017 | Event News

Media accreditation opens for historic year at European Health Forum Gastein

16.05.2017 | Event News

 
Latest News

New approach to revolutionize the production of molecular hydrogen

22.05.2017 | Materials Sciences

Scientists enlist engineered protein to battle the MERS virus

22.05.2017 | Life Sciences

Experts explain origins of topographic relief on Earth, Mars and Titan

22.05.2017 | Physics and Astronomy

VideoLinks
B2B-VideoLinks
More VideoLinks >>>