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2006 Theoretical Division Research Highlights
2005 Theoretical Division Research Highlights
2005-2006 Nuclear Weapons Highlights
2004-2005 Nuclear Weapons Highlights

2006 Theoretical Division Research Highlights

LALP-06-100

• The Rayleigh-Taylor Instability via Direct Simulation Monte Carlo
  John L. Barber and Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; and Berni Alder, Lawrence Livermore National Laboratory
• Coupling Grain Scale and Bulk Mechanical Response of PBXs via Numerical Simulation
  Scott Bardenhagen and Andrew Brydon, T-14
• Simulation and Analysis of Real Foam Microstructures
  Scott Bardenhagen, Andrew Brydon, and Lucas Wharton, T-14
• Influence of Supercoiling on the Disruption of dsDNA
  Shirish M. Chitanvis and Paul Welch, T-14
• Can Low-Power Electromagnetic Radiation Disrupt Hydrogen Bonds in dsDNA?
  Shirish M. Chitanvis, T-14
• Probing the Physics of Mix
  Shirish M. Chitanvis, T-14
• Multibillion-atom Molecular Dynamics Simulations of Shockwave Phenomena on BlueGene/L
  Timothy C. Germann and Brad L. Holian, X-1; and Kai Kadau and Peter S. Lomdahl, T-14
• Atomistic Studies of Quasi-Static Compression in α-HMX
  Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University
• Inelastic Deformation in Shock Loaded HMX
  Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University
• Direct Observation of the alpha-epsilon Transition in Shock-Compressed Iron via Nanosecond X-ray Diffraction
  Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; D.H. Kalantar and J. Hawreliak, Lawrence Livermore National Laboratory; and K. Rosolankova and J.S. Wark, University of Oxford
• Modeling Strategies for Containing Pandemic Influenza in the U.S.
  Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Norman L. Johnson, CHS; Tim McPherson, D-4; Ira M. Longini, Jr., Emory University; and Catherine A. Macken, T-10
• Detonation Wave Profile in PBX 9501
  Ralph Menikoff, T-14
• The Effects of Crowding in Dendronized Polymers
  Paul M. Welch, T-14; and Cynthia F. Welch, LANSCE-12
• Parameterizing Dynamic Field Simulations from Image Analysis
  Paul M. Welch and Thomas D. Sewell, T-14; Kim Ø. Rasmussen, T-11; Shirish M. Chitanvis, T-14; and Turab Lookman, T-11
• A Tunable Dendritic Molecular Actuator
  Paul M. Welch, T-14
• Atomistic Simulations of Chemical Reaction in Nanolaminates under Shock Loading
  Shijin Zhao, T-14; Timothy C. Germann, X-1; and Alejandro Strachan, Purdue University

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2005 Theoretical Division Research Highlights

LA-UR-05-1500

• Large-Scale Epidemiological Simulation: Building New Capabilities on Renowned Science Foundations
  Krastan Blagoev (T-11), Timothy C. Germann (X-7), Norman L. Johnson (T-3), Kai Kadau (T-14), Peter S. Lomdahl (T-11), Catherine A. Macken (T-10), and Timothy N. McPherson (D-3)
• Atomistic Studies of PBX-9501 Constituents and Interactions Among Them
  Eugenio Jaramillo and Thomas D. Sewell (T-14), Chee Kwan Gan and Matt Challacombe (T-12), and Hemali Davande, Dmitry Bedrov, Oleg Borodin, and Grant D. Smith (University of Utah)
• Large-Scale Simulations of Shock-Induced Transformations in Gallium, On the Way to Plutonium
  Kai Kadau (T-14), Timothy C. Germann (X-7), Peter S. Lomdahl (T-11), Brad L. Holian (T-12), Ramon J. Ravelo(University of Texas/X-7), Frank J. Cherne (DX-2), and Michael I. Baskes(MST-8)
• Nanohydrodynamics Simulations: An Atomistic View of the Rayleigh-Taylor Instability
  Kai Kadau (T-14), Timothy C. Germann (X-7), Peter S. Lomdahl (T-11), Brad L. Holian (T-12), Guy Dimonte (X-4), Nicolas G. Hadjiconstantinou (Massachusetts Institute of Technology), and Berni Alder(Lawrence Livermore National Laboratory)
• World Record: Large-Scale Molecular-Dynamics Simulation of 19 Billion Particles
  Kai Kadau (T-14), Timothy C. Germann(X-7), and Peter S. Lomdahl(T-11)
• Elastic-Plastic Response of HMX
  Ralph Menikoff (T-14)

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2005-2006 Nuclear Weapons Highlights

LA-UR-06-3716

• Simulation and Analysis of Real Foam Microstructures
  Scott Bardenhagen, Andrew Brydon, and Lucas Wharton, T-14
• Coupling Grain Scale and Bulk Mechanical Response of PBXs via Numerical Simulation
  Scott Bardenhagen and Andrew Brydon, T-14
• Atomistic Studies of Quasi-Static Compression in α-HMX
  Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University
• Molecular Bridging and Mechanical Properties
  Kim Ø. Rasmussen, T-11, Edward M. Kober, T-14, and R.J. Spontak, North Carolina State University
• A Rate-Dependent Damage Model for Brittle Materials under Dynamic Loading
  Q. Ken Zuo and Francis L. Addessio, T-3; and John K. Dienes, T-14
• Multibillion-Atom Molecular Dynamics Simulations of Shockwave Phenomena on BlueGene/L
  Timothy C. Germann and Brad Lee Holian, X-1; Kai Kadau and Peter S. Lomdahl, T-14
• Direct Observation of the α-ε Transition in Shock-Compressed Iron via Nanosecond X-ray Diffraction
  Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; D.H. Kalantar and J. Hawreliak, Lawrence Livermore National Laboratory; K. Rosolankova and J.S. Wark, University of Oxford
• The Rayleigh-Taylor Instability via Direct Simulation Monte Carlo
  John L. Barber and Kai Kadau, T-14; Timothy C. Germann, X-1; Peter S. Lomdahl, T-14; Brad L. Holian, X-1; and Berni Alder and Ed Alley, Lawrence Livermore National Laboratory
• Inelastic Deformation in Shock Loaded HMX
  Eugenio Jaramillo and Thomas D. Sewell, T-14; and Alejandro Strachan, Purdue University
• Detonation Wave Profile in PBX-9501
  Ralph Menikoff, T-14

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2004-2005 Nuclear Weapons Highlights

LA-UR-05-3853

• Damage Surface Based on the Critical Crack Orientation
  Q. Ken Zuo and Frank L. Addessio (T-3), John K. Dienes (T-14)
• Numerical Simulation of Realistic Foam Microstructures
  Andrew Brydon and Scott Bardenhagen (T-14)
• Viscoelastic Behavior of Polymers
  David Hall and Turab Lookman (T-11), and Edward Kober (T-14)
• Towards Modeling Elastic Properties of Estane ®
  Kim Ø. Rasmussen and Turab Lookman (T-11), Panagiotis Maniadis (CNLS/T-11), and Edward M. Kober (T-14)
• World Record: Large-Scale Molecular-Dynamics Simulation of 19 Billion Particles
  Kai Kadau (T-14), Timothy C. Germann (X-7), and Peter S.Lomdahl (T-11)
• Thermal Decomposition of Nitromethane using Reactive Molecular Dynamics
  Si-ping Han (T-14 and California Institute of Technology) and Alejandro Strachan (T-14)
• Energy Exchange between Mesoparticles and Their Internal Degrees of Freedom
  Brad Lee Holian (T-12) and Alejandro Strachan (T-14)
• Numerical Simulation of Plastic-Bonded Explosives
  Scott Bardenhagen and Andrew Brydon (T-14)
• The Nexus between Reactive MD Simulations of RDX and the Reactive Euler Equations
  Shirish M. Chitanvis (T-14)
• Atomistic Studies of PBX 9501 Constituents and Interactions Among Them
  Eugenio Jaramillo and Thomas D. Sewell (T-14); Chee Kwan Gan and Matt Challacombe (T-12); and Hemali Davande, Dmitry Bedrov, Oleg Borodin, and Grant D. Smith (University of Utah)
• Large-Scale Simulations of Shock-Induced Transformations in Gallium, on the Way to Plutonium
  Kai Kadau (T-14), Timothy C. Germann (X-7), Peter S. Lomdahl (T-11), Brad L. Holian (T-12), Ramon J. Ravelo (University of Texas/X-7), Frank J. Cherne (DX-2), and Michael I. Baskes (MST-8)
• Atomistic Investigations into the Dependence of Detonation Properties on Material Parameters using Molecular Dynamics
  Edward Kober and Andrew J. Heim (T-14)
• Detonation Products Equation of State
  M. Sam Shaw and C. J. Tymczak (T-14)
• Anisotropic Plasticity of NiAl under Dynamical Loading
  Alejandro Strachan (T-14) and Sheng-Nian Luo (P-24)
• Mesodynamical Simulations with Quantum Mechanical Description of the Thermal
  Alejandro Strachan (T-14) and Brad Lee Holian (T-12)
• Nanohydrodynamics Simulations: An Atomistic View of the Raleigh-Taylor Instability
  Kai Kadau (T-14), Timothy C. Germann (X-7), Peter S. Lomdahl (T-11), Brad L. Holian (T-12), Guy Dimonte (X-4), Nicolas G. Hadjiconstantinou (Massachusetts Institute of Technology), and Berni Alder (Lawrence Livermore National Laboratory)

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