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  • richardmitnick 12:17 pm on July 7, 2014 Permalink | Reply
    Tags: , , D.O.E. Pulse,   

    From DOE Pulse: “Satisfying metals’ thirst vital for high-capacity batteries” 

    pulse

    See the full article here.

    July 7, 2014
    Kristin Manke, 509.372.6011,
    kristin.manke@pnnl.gov]

    Imagine a cell phone battery that worked for days between charges. At DOE’s Pacific Northwest National Laboratory, scientists are answering fundamental science questions that could make batteries work more efficiently. Replacing lithium, which is in the +1 oxidation state, with metals that can carry multiple charges could potentially increase battery capacity.

    PNNL Campus
    PNNL Campus

    “Our initial efforts focused on understanding the behavior of metals that have +2 or +3 oxidation states in an aqueous solution,” said Dr. Sotiris Xantheas, who led the research at PNNL. “This would double or triple the amount of charge that could be stored in a battery, but before this study, we had no insights on how the charge on the ions is either stabilized or destabilized when their local environment changes.”

    A roadblock to this future is understanding how to keep multiply charged ions stable with respect to hydrolysis channels.

    When a multiply charged ion, such as aluminum (Al+3), encounters a single water molecule, the result can be explosive. The metal ion rips an electron from the water molecule, causing a molecular-level explosion due to Coulombic forces. But multiply charged metal cations exist in water in countless ways, such as the calcium ions in your chocolate milkshake.

    The PNNL scientists, post-doctoral fellow Evangleos Miliordos and Laboratory Fellow Sotiris Xantheas, determined the paths that lead to either the hydrolysis of water or the creation of stable metal ion clusters peaceably surrounded by water. It comes down to the pH of the solution, the number of water molecules nearby and the energy needed to remove electrons from the metal, known as the ionization potential.

    This research was featured on the cover of Physical Chemistry Chemical Physics and in a special issue of Theoretical Chemistry Accounts dedicated to Prof. Thomas H. Dunning, Jr. on the occasion of his 70th birthday.

    “This paper describes an elegant use of computational modeling to understand a phenomena that is of fundamental importance in chemistry, yet has many practical applications as well,” said Dunning, co-director of the Northwest Institute for Advanced Computing, operated by PNNL and the University of Washington.

    What’s next? The researchers are now working to extend their computational protocol to the solution phase and at interfaces. Extending the methodology will allow the team to better understand the dynamic interactions occurring, eventually leading to better battery technologies.

    This research was sponsored by DOE’s Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Resources at the National Energy Research Scientific Computing Center were used.

    DOE Pulse highlights work being done at the Department of Energy’s national laboratories. DOE’s laboratories house world-class facilities where more than 30,000 scientists and engineers perform cutting-edge research spanning DOE’s science, energy, National security and environmental quality missions. DOE Pulse is distributed twice each month.

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  • richardmitnick 9:05 am on October 22, 2013 Permalink | Reply
    Tags: , , D.O.E. Pulse, ,   

    From D.O.E. Pulse: “A toolbox to simulate the Big Bang and beyond” 

    pulse

    October 14, 2013
    Submitted by DOE’s Fermilab

    The universe is a vast and mysterious place, but thanks to high-performance computing technology scientists around the world are beginning to understand it better. They are using supercomputers to simulate how the Big Bang generated the seeds that led to the formation of galaxies such as the Milky Way.

    blob
    Courtesy of Ralf Kaehler and Tom Abel (visualization); John Wise and Tom Abel (numeric simulation).

    A new project involving DOE’s Argonne Lab, Fermilab and Berkeley Lab will allow scientists to study this vastness in greater detail with a new cosmological simulation analysis toolbox.

    Modeling the universe with a computer is very difficult, and the output of those simulations is typically very large. By anyone’s standards, this is “big data,” as each of these data sets can require hundreds of terabytes of storage space. Efficient storage and sharing of these huge data sets among scientists is paramount. Many different scientific analyses and processing sequences are carried out with each data set, making it impractical to rerun the simulations for each new study.

    This past year Argonne Lab, Fermilab and Berkeley Lab began a unique partnership on an ambitious advanced-computing project. Together the three labs are developing a new, state-of-the-art cosmological simulation analysis toolbox that takes advantage of DOE’s investments in supercomputers and specialized high-performance computing codes. Argonne’s team is led by Salman Habib, principal investigator, and Ravi Madduri, system designer. Jim Kowalkowski and Richard Gerber are the team leaders at Fermilab and Berkeley Lab.

    See the full article here.

    DOE Pulse highlights work being done at the Department of Energy’s national laboratories. DOE’s laboratories house world-class facilities where more than 30,000 scientists and engineers perform cutting-edge research spanning DOE’s science, energy, National security and environmental quality missions. DOE Pulse is distributed twice each month.

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  • richardmitnick 5:17 pm on April 25, 2011 Permalink | Reply
    Tags: D.O.E. Pulse,   

    From D.O.E. Pulse: “Oldest objects in solar system indicate a turbulent beginning” 

    Submitted by DOE’s Lawrence Livermore National Laboratory

    “Scientists have found that calcium, aluminum-rich inclusions (CAIs), some of the oldest objects in the solar system, formed far away from our sun and then later fell back into the mid-plane of the solar system.

    The findings may lead to a greater understanding of how our solar system and possibly other solar systems formed and evolved.

    CAIs, roughly millimeter-to-centimeter in size, are believed to have formed very early in the evolution of the solar system and had contact with nebular gas, either as solid condensates or as molten droplets. Relative to planetary materials, CAIs are enriched with the lightest oxygen isotope and are believed to record the oxygen composition of solar nebular gas where they grew. CAIs, at 4.57 billion years old, are millions of years older than more modern objects in the solar system, such as planets, which formed about 10-50 million years after CAIs.

    i1
    Compositional X-ray imageof the rim and margin of a 4.6 billion year old calcium aluminum refractory inclusion (CAI) from the Allende carbonaceous chondrite.
    Core extending well beyond the field of view to the upper left consists of melilite, spinel and perovskite. Rim consistsof a sequence of mono-mineral layers a few micrometers thick
    (hibonite, perovskite, spinel, melilite/sodalite, pyroxene, and olivine). A spinel-rich micro-inclusion appears to have been entrapped whilethe rim was forming.

    Using Lawrence Livermore’s NanoSIMS (nanometer-scale secondary-ion mass spectrometer) – an instrument that can analyze samples with nanometer-scale spatial resolution – LLNL scientists, in conjunction with NASA Johnson Space Center, University of California, Berkeley and the University of Chicago measured the concentrations of oxygen isotopes found in the CAIs. “

    See the full article here.

     
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