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November 2012

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Filling in the blanks

November 27th, 2012 Updated: November 27th, 2012

To prevent important information from being missed, a Berkeley Lab team is improving how supercomputers divvy up the ponderous tasks surrounding large simulations’ analytics and visualization.

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Going deep

November 27th, 2012 Updated: November 27th, 2012

The discovery of that our universe is expanding at an accelerating rate garnered a 2011 Nobel Prize for Saul Perlmutter of the Supernova Cosmology Project at Lawrence Berkeley National Laboratory, but the finding also opened up a plethora of new questions about what is happening in the far reaches of deep space. There, researchers glimpse [...]

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October 2012

The NDM-1 enzyme's structure revealed a large cavity (dark gray) capable of binding a variety of known antibiotics (shown in different colors). Once bound, the enzyme can cut the carbapenem ring, destroying the compound's antibiotic activity. Modeling the interactions computationally can allow researchers to design compounds that will readily adhere to NDM-1 and prevent it from binding with antibiotics. (Argonne National Laboratory.)

Overcoming resistance

October 18th, 2012 Updated: October 18th, 2012

To find a path around antibiotic resistance, a team working with the Intrepid supercomputer at Argonne National Laboratory is simulating molecular binding interactions to rapidly vet new infection-fighting candidates.

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A timely death

October 18th, 2012 Updated: October 18th, 2012

Speed kills, as the slogan says, and in computers what it kills could be disease. Argonne National Laboratory researcher Andrew Binkowski’s calculations of protein structure help find ligands – smaller molecules – that attach to them, to deliver drugs that stop dangerous infections. But without supercomputers it could take months to model a single ligand, [...]

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September 2012

A spontaneous collaboration

September 6th, 2012 Updated: September 6th, 2012

In 2007, when Oak Ridge National Laboratory (ORNL) researchers calculated that adding boron would bend carbon nanotubes, they did little with the information. Boron was one of several elements the computational scientists plugged into their model as they investigated ways to induce useful changes in nanotube structures. There were experiments to compare with the results [...]

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nanosponge boomerang

Kinky nanotubes

September 6th, 2012 Updated: September 6th, 2012

With the help of Oak Ridge computations, scientists are probing the properties of macroscale sponges made of nanoscale carbon-boron tubes. The material could soak up oil spills, help store energy or meet other needs.

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August 2012

A visualization of a Vlasov-Poisson simulation for a bump-on-tail instability problem, where a non-equilibrium distribution of electrons drives an electrostatic wave. The image shows particle density as a function of space and velocity. (Jeffrey Hittinger, Lawrence Livermore National Laboratory.)

A passion for pressure

August 15th, 2012 Updated: August 15th, 2012

Plasmas are the purview of Livermore scientist and Computational Science Graduate Fellowship alumnus Jeffrey Hittinger. He works both sides of the fusion street – inertial confinement and magnetic confinement – while simulating aspects of these tremendously hot, fast-moving particle clouds.

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July 2012

A still from an animation of methane, the blue and silver molecules, escaping from a methane hydrate, the red and silver molecules water molecules that form a cage around methane molecules. (Pacific Northwest National Laboratory.)

Twice-stuffed permafrost

July 31st, 2012 Updated: July 31st, 2012

A Pacific Northwest National Laboratory computation suggests that the water-gas compounds found in ocean permafrost can provide energy and store it, too – and then trap carbon dioxide.

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June 2012

Time evolution of the primary convective activity (white) and lightning (red dots) for Hurricane Rita. (Image: Jon Reisner, Los Alamos National Laboratory.)

Enlightening predictions

June 6th, 2012 Updated: June 7th, 2012

Computer simulations of hurricane lightning could be the key to predicting and avoiding the storms’ real-world punch.

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March 2012

University of Massachusetts Amherst researchers are using X-ray scans and computational models to learn the secrets of mantis shrimp, crustaceans who fire their appendages with amazing speed and force to ward off enemies and capture prey. On the left is a freeze frame from a high-speed video of an experiment in which a materials-testing machine compresses a mantis shrimp appendage to mimic the way the crustacean would prepare to strike. On the right is a finite element computer model of the appendage under similar loading conditions. Blue, or cold, regions represent areas with low calculated strain energy density. Red, or hot, regions have high calculated strain energy density. The comparisons show the model’s predicted behavior resembles the appendage’s physical behavior. (Images: Michael Rosario, University of Massachusetts Amherst. A video, "An inside look at the mantis shrimp's punching mechanism," is available in the Related Links box at right.)

Prime-time punch

March 26th, 2012 Updated: February 22nd, 2013

The mantis shrimp packs one of the strongest punches on Earth. Computational Science Graduate Fellow Michael Rosario is investigating the physics, design and material properties behind the crustacean’s prey-crunching wallop. His research has landed him on the National Geographic Wild channel.

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February 2012

Multi-scale model of arterial blood flow.

Inside the skull

February 14th, 2012 Updated: February 14th, 2012

Modeling the elements of blood flow in the brain could help neurosurgeons to predict when and where an aneurysm might rupture – and when to operate.

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January 2012

(a) Traditional approaches to address volume-change in battery materials use acetylene black as the conductive additive and PVDF polymer as the mechanical binder. (b) Conductive polymer with dual functionality, as a conductor and binder, could keep both the electric and mechanical integrity of the electrode during the battery cycles. (c) PF-type conductive polymers' molecular structure, with two key function groups in PFFOMB (carbonyl and methylbenzoic ester) tailor the conduction band and improve the mechanical binding force. (Click to enlarge schematic, courtesy of Lin-Wang Wang, Lawrence Berkeley National Laboratory.)

Power boost

January 19th, 2012 Updated: January 19th, 2012

Berkeley scientists have combined computational modeling and advanced materials synthesis to devise a low-cost anode that bolsters the feasibility of long-life lithium-ion batteries.

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