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Livermore, CA, United States

Stukowski A.,Lawrence Livermore National Laboratory
Modelling and Simulation in Materials Science and Engineering | Year: 2012

We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries. © 2012 IOP Publishing Ltd. Source


Hau-Riege S.P.,Lawrence Livermore National Laboratory
Physical Review Letters | Year: 2012

X-ray free electron lasers hold the promise of enabling atomic-resolution diffractive imaging of single biological molecules. We develop a hybrid continuum-particle model to describe the x-ray induced damage and find that the photoelectron dynamics and electrostatic confinement strongly affect the time scale of the damage processes. These phenomena are not fully captured in hydrodynamic modeling approaches. © 2012 American Physical Society. Source


McMahon J.M.,University of Illinois at Urbana - Champaign | Morales M.A.,Lawrence Livermore National Laboratory | Pierleoni C.,University of LAquila | Ceperley D.M.,University of Illinois at Urbana - Champaign
Reviews of Modern Physics | Year: 2012

Hydrogen and helium are the most abundant elements in the Universe. They are also, in principle, the most simple. Nonetheless, they display remarkable properties under extreme conditions of pressure and temperature that have fascinated theoreticians and experimentalists for over a century. Advances in computational methods have made it possible to elucidate ever more of their properties. Some of these methods that have been applied in recent years, in particular, those that perform simulations directly from the physical picture of electrons and ions, such as density functional theory and quantum Monte Carlo are reviewed. The predictions from such methods as applied to the phase diagram of hydrogen, with particular focus on the solid phases and the liquid-liquid transition are discussed. The predictions of ordered quantum states, including the possibilities of a low- or zero-temperature quantum fluid and high-temperature superconductivity are also considered. Finally, pure helium and hydrogen-helium mixtures, the latter which has particular relevance to planetary physics, are discussed. © 2012 American Physical Society. Source


Zhou Y.,Lawrence Livermore National Laboratory
Physics Reports | Year: 2010

For the last several decades, renormalization group (RG, or RNG) methods have been applied to a wide variety of problems of turbulence in hydrodynamics and plasma physics. A comprehensive review of this work will be presented, covering RG methods in hydrodynamic turbulence and in turbulent systems with coupled fluctuating fields like magnetohydrodynamic (MHD) turbulence. This review will attempt to specifically consider several questions about RG: (1) Does RG provide an improvement over previous analytical theories like the direct interaction approximation, or is RG a useful simplification of those theories? (2) How are nonlocal, or 'sweeping' effects treated in RG formalisms, or are they ignored entirely? (3) Can RG theories treat both local and nonlocal interactions in turbulence? © 2009 Elsevier B.V. Source


Westbrook C.K.,Lawrence Livermore National Laboratory
Annual Review of Physical Chemistry | Year: 2013

This review describes major features of current research in renewable fuels derived from plants and from fatty acids. Recent and ongoing fundamental studies of biofuel molecular structure, oxidation reactions, and biofuel chemical properties are reviewed, in addition to combustion applications of biofuels in the major types of engines in which biofuels are used. Biofuels and their combustion are compared with combustion features of conventional petroleum-based fuels. Two main classes of biofuels are described, those consisting of small, primarily alcohol, fuels (particularly ethanol, n-butanol, and iso-pentanol) that are used primarily to replace or supplement gasoline and those derived from fatty acids and used primarily to replace or supplement conventional diesel fuels. Research efforts on so-called second- and third-generation biofuels are discussed briefly. Source

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