http://science.energy.gov/ascr/highlights/The Office of Science is the single largest supporter of basic research in the physical sciences in the United States, providing more than 40 percent of total funding for this vital area of national importance. It oversees - and is the principal federal funding agency of - the Nation's research programs in high-energy physics, nuclear physics, and fusion energy sciences.en{399347DD-5EA6-4C8C-BE0B-D281D1BE0DF4}http://science.energy.gov/ascr/highlights/2013/bes-2013-02-c/<img src='/~/media/214E9D85FBC64973AC4D23F2E487EF31.ashx' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Charge-discharge chemistry for lithium ion batteries elucidated by theoretical calculations.Fri, 10 May 2013 16:49:27 -0400<p>Ethylene carbonate (EC) electrolytes and manganese spinel (Li_xMn₂O₄) positive electrodes are commonly used in lithium ion batteries.&nbsp;A comparison of the electrochemical potentials of EC and bulk Li_xMn₂O₄ suggests that decomposition of the electrolyte would not occur directly by electrons being transferred from EC to the electrode material, but the surface of a solid can have very different properties than its interior bulk.&nbsp;Researchers at Sandia National Laboratories, as part of the Nanostructures for Electrical Energy Storage (NEES) EFRC, have completed detailed coupled simulations of the molecules of the electrolyte and the surface of the positive electrode showing that the oxygen atoms on a Li_0.6Mn₂O₄ surface can deform and weakly bind the EC molecule when it is near the electrode surface. This initial interaction does not involve the transfer of electrons (i.e., oxidation) but does enable breaking of the carbon-oxygen bond and subsequent molecular rearrangements that result in two electrons and a proton being transferred to the electrode surface.&nbsp; Therefore, a predicted series of five steps breaks down the electrolyte molecule, leaving the oxidized EC fragment still bound to the now acidified electrode surface.&nbsp; Acidification of positive electrodes is widely believed to initiate corrosion of the electrode surface and possible dissolution of manganese atoms.&nbsp;The proposed acidification mechanism&nbsp;illustrates the importance of modeling the electrolyte and the electrode surface together.</p>{55CEF659-B461-4369-AA05-8AB2E8BFEF23}http://science.energy.gov/ascr/highlights/2012/ascr-2012-10-a/<img src='/~/media/ascr/images/highlights/2012/10/100g-sim-thumb.jpg' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>The Advanced Networking Initiative testbed is allowing researchers to develop radical new technologies for the next generation Internet.Fri, 10 May 2013 16:35:48 -0400 <p>The 100 Gbps dark fiber testbed provides a facility for researchers to address the challenges of deploying and operating high speed optical networks. This includes research into disruptive technologies and approaches that are not ready to mingle with production traffic. “Just because the network is 10 times faster does not mean the protocols and middleware will be 10 times faster,” said Brian Tierney of the Energy Science network (ESnet). Such discrepancies could create bottlenecks that slow down the network, frustrating fulfillment of its potential.  The testbed, which is open to industry, government labs and academia, allows a user project to be the only traffic on the testbed, enabling experiments in a truly controlled environment. One of the challenges in network research is repeatability, so giving a researcher complete control of a 100 Gbps testbed allows the experiment to be re-run multiple times, enabling them to adjust the experiment if needed, leading to more exact results. For the networking research community, there is no other test environment like this that provides researchers the ability to experiment with their ideas “at scale” on a national backbone. And none of the U.S. research groups in industry or academia could afford to build an environment like this on their own. Eric Dube, Senior Product Manager of Systems at Bay Microsystems, Inc., stated  “This is the first time Remote Direct Memory Access (RDMA) over distance has been proven to work at full bandwidth for 40 Gbps data rates. Gaining access to a 40 Gbps wide area optical circuit is very costly and had prohibited this kind of research in the past. Using the ANI testbed, we are now able to prove these concepts in a live network environment setting the stage for deploying scalable RDMA-enabled applications over 100G networks. This is especially important as more geographically dispersed data centers and science sites will require this type of bandwidth and capability.” </p> {4C9F237A-9310-40D9-BC5F-BB7C8AAA8212}http://science.energy.gov/ascr/highlights/2012/ascr-2012-10-b/<img src='/~/media/ascr/images/highlights/2012/10/91212-supercomputer-universe-thumb.jpg' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Simulating the evolution of the universe on the Argonne Leadership Computing Facility’s IBM Blue Gene/Q.Mon, 18 Mar 2013 10:33:10 -0400 <p>Cosmology—the science of the origin and development of the universe—is entering one of its most scientifically exciting phases. Two decades of surveying the sky have culminated in the celebrated Cosmological Standard Model. While the model describes current observations to accuracies of several percent, two of its key pillars, dark matter and dark energy—together accounting for 95% of the mass energy of the universe—remain mysterious. Scientists would love to be able to rewind the universe and watch what happened from the start. Since that's not possible, researchers must create their own mini-universes inside computers and unleash the laws of physics on them, to study their evolution. Using the Argonne Leadership Computing Facility’s IBM Blue Gene/Q, researchers have simulated the evolution of the universe through the first 13 billion years after the big bang. The simulation tracks the movement of trillions of particles as they collide and interact with each other, forming structures that transform into galaxies. This simulation is part of a project led by physicists Salman Habib and Katrin Heitmann of Illinois' Argonne National Laboratory resolving galaxy-scale mass concentrations over observational volumes representative of state-of-the-art sky surveys. This initiative targets an approximately two- to three-orders-of-magnitude improvement over currently available resources. The simulation is based on the new HACC (Hardware/Hybrid Accelerated Cosmology Code) framework aimed at exploiting emerging supercomputer architectures such as the IBM Blue Gene/Q at the ALCF. HACC is the first (and currently the only) large-scale cosmology code suite worldwide that can run at this scale and beyond on all available supercomputer architectures. To achieve this versatility, the researchers had to build the code from scratch working closely with advanced computing researchers. One of the main mysteries they hope to solve with the simulations is the origin of the dark energy that's causing the universe to accelerate in its expansion.</p> {58B28D5A-2CEB-42AC-ACEB-21738879AB51}http://science.energy.gov/ascr/highlights/2012/ascr-2012-10-c/<img src='/~/media/ascr/images/highlights/2012/10/baudry-thumb.jpg' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Researchers use Oak Ridge Leadership Computing Facility to accelerate drug discovery.Fri, 15 Mar 2013 17:37:58 -0400 <p>Jerome Baudry, an assistant professor at the University of Tennessee (UT) and member of the Center for Molecular Biophysics at Oak Ridge National Laboratory (ORNL) and his team of computational biophysicists use supercomputers much like other scientists use microscopes. After making alterations to publicly licensed software from the Scripps Research Institute, they were able to create 3D biological simulations of compounds docking with receptors in the body and run it on one of the world’s fastest computers to screen millions of candidates in a few days. The simulations the team created are based upon the process by which molecular compounds function within the body. Pharmaceuticals work because they bind specifically to certain cellular receptors that play roles in health and disease; similar to the way a key fits a lock. When that key opens too many locks, however, side effects occur. Baudry and his collaborators want to be able to predict the specific binding of a drug to a receptor to avoid cross-reactivity. Knowing this behavior will help researchers generate drug candidates likely to survive clinical trials. Thanks to the efficient and massive computations possible using the Oak Ridge Leadership Computing Facility, Baudry and his collaborators can screen drug candidates against multiple receptors and the dynamic structural variations of those receptors. The ability to run simulations greatly reduces the sample size as poor drug candidates get eliminated and ultimately produces a more specifically binding, and therefore more efficient, drug.</p> {2E5A8E94-748F-4C47-A217-35D56E87E8BD}http://science.energy.gov/ascr/highlights/2012/bes-2012-08-a/<img src='/~/media/A7C71133E9E44C73BDB4C360EDFEF132.ashx' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Squeezing creates new class of material built from clusters of carbon atoms.Fri, 10 May 2013 16:44:22 -0400<p>How do you dent diamond, one of the Earth&rsquo;s hardest materials? Researchers supported by the Energy Frontier Research in Extreme Environments EFRC&nbsp;created a new substance that can do just that. To make the new material, the researchers started with &lsquo;buckyballs,&rsquo; soccer-ball shaped cages composed of sixty carbons, and mixed them in a liquid solvent called xylene.&nbsp; The molecules of xylene served to &ldquo;link&rdquo; the buckyballs together in a regular, crystalline pattern like beads on a string. Finally, they squeezed the mixture in a diamond anvil cell in-situ in the synchrotron beam of the Advanced Photon Source. &nbsp; Something extraordinary happened around 320,000 times atmospheric pressure; the buckyballs collapsed and formed disordered, amorphous clusters but the xylene molecules held fast and still tethered the amorphous pieces together in a pattern like before. The resulting, never-before-seen structure was surprisingly hard; strong enough to dent the diamond anvil. The material stayed in the same structure even after the pressure had been released, which makes it potentially useful for a variety of different devices, especially future electronics. (<a href="/news/in-focus/2012/08-27-12/">Excerpt from DOE-SC's "In&nbsp;Focus"</a>)</p>{F4D603E0-21F6-45BF-976C-0CA60BF307B0}http://science.energy.gov/ascr/highlights/2012/bes-2012-07-b/<img src='/~/media/34DCFCF74E5649CDA7424992D2865AA9.ashx' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Nanoscale features in rocks enable more carbon dioxide to be trapped as a solid carbonate material underground.Fri, 10 May 2013 16:35:00 -0400<p>Advanced experiments and computations have shown that underground carbonate mineral nucleation and growth is strongly dependent on nanoscale features such as the pore structure and surface topography of permeable rocks and the interfacial energies between rock surfaces and solid carbonates. This research at the Lawrence Berkeley National Laboratory&rsquo;s Center for Nanoscale Control of Geologic CO₂, Washington University in St. Louis, and Oregon State University provides the quantitative parameters necessary to develop advanced models that describe how nucleation and growth of carbonate occur in porous media that contain multiple minerals with different surface properties and micro- to nanoscale pores. In carbon capture and storage, CO₂ is captured from power plant exhaust and other sources and injected underground into porous rock formations where it mixes with ambient salt water and may remain for 1000&rsquo;s of years. Although it is expected that CO₂ can be transformed to carbonate minerals, it is unknown how fast this will occur and how the addition of new carbonate mineral in the rock formations will affect the short and long-term behavior of the system. This research will enable more realistic modeling of mineral formation from the injected CO₂ and thus increase the pace of deployment of this critical energy technology.</p>{827B7490-9130-45F4-9738-7AA505E6863D}http://science.energy.gov/ascr/highlights/2012/ascr-2012-06-a/<img src='/~/media/ascr/images/highlights/2012/06/gtoc-thumb.jpg' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>Researchers use NERSC to Create Carbon Dioxide-Separating Polymer.Fri, 10 May 2013 16:35:53 -0400 <p>Using supercomputers at the Department of Energy’s National Energy Research Scientific Computing Center (NERSC), researchers from Haverford College have come up with a new type of two-dimensional polymer, PG-ES1, which allows, in theory, for highly efficient separation of carbon dioxide. Based on simulations, PG-ES1 is predicted to be more than 100-times as permeable to carbon dioxide than the best existing materials, while maintaining a rejection of nitrogen and methane gases that meets or exceeds the best existing materials. This allows it to act as a molecular filter that lets the carbon dioxide to pass through easily, while preventing other gases from escaping. Haverford Assistant Professor of Chemistry Joshua Schrier authored a paper on this new material in the most recent issue of ACS Applied Materials and Interfaces. He says the key to the new process is to utilize both the preferential adsorption of carbon dioxide gas molecules on the surface and the ability to create small, nanometer-sized pores in the surface. “Nitrogen and carbon dioxide are linear molecules, and the holes are too small to allow them to enter in any way other than along their ‘skinniest’ dimensions,” says Schrier. “As it turns out, carbon dioxide is a little skinnier than nitrogen, which allows it to pass through the hole more readily. Although it is unlikely that a random molecule would have the correct orientation, the surface adsorption helps increase the local concentration of carbon dioxide and allows each carbon dioxide molecule to try several attempts at different orientations until it finds the correct one, which ‘stacks the deck’ in favor of carbon dioxide passage. Nobody has previously considered the role of surface adsorption on the barrier crossing process, but it is absolutely crucial for performing this type of separation.”</p> {A5BC3BF9-BFDA-4030-81B9-C06A32DC58E7}http://science.energy.gov/ascr/highlights/2012/ascr-2012-04-a/<img src='/~/media/ascr/images/highlights/2012/04/desal-thumb.jpg' align='left' style='height:75px;width:135px;margin-right:10px;margin-bottom:10px;'/>NERSC helps researchers design new desalination technology.Fri, 10 May 2013 16:35:31 -0400 <p>Guided by advanced molecular modeling at the National Energy Research Supercomputing Center, Massachusetts Institute of Technology scientists are investigating how to turn atom-thick carbon layers into membranes for a new and improved desalination method in places with inadequate fresh water. “Without any actual experimental demonstration, what our calculations tell us is that the performance of the graphene membrane for water desalination would be very high,” says Jeffrey Grossman, a materials scientist who is MIT’s Carl Richard Soderberg, associate professor of power engineering and leader of the investigation. Graphene, first described in 1962 and the focus of a 2010 Nobel Prize in physics, is a chicken-wire mesh of carbon atoms that provide the underpinnings for graphite, charcoal, carbon nanotubes and buckyballs. What has sparked Grossman’s group’s interest is graphene’s phenomenal structural strength and chemical attributes that might make it ideal for filtering salt from seawater. The goal is to drill just-the-right-width, billionth-of-a-meter nanopores into graphene’s normally impenetrable surface so pressurized water alone could get through without damaging the ultrathin structure. That might make it more efficient than the reverse osmosis process that now offers the best performance of all seawater desalination options. The problem is reverse osmosis has comparatively high costs and energy use. Those faults mean that although seawater is widely available, “dramatically new technologies” are needed to make desalination “a sustainable water supply option,” Grossman and graduate student David Cohen-Tanugi reported earlier this year in the journal Nano Letters. Computer modeling is increasingly essential to modern-day chemistry and materials science because, according to Grossman “it sits in between theory and experiment,” so that “we can do actually what an experiment would have a hard time doing, which is to peel away the levels of complexity one by one.”</p>