Publications

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The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

Significant progress has been made over the last few years in understanding properties of matter subject to strong shocks and other extreme conditions. High-accuracy multi-Mbar experiments and first-principles theoretical studies together provide detailed insights into the physics and chemistry of high energy-density matter. While comprehensive advances have been made for pure elements like deuterium, helium, and carbon, progress has been slower for equally important, albeit more challenging, materials like molecular crystals, polymers, and foams. Hydrocarbon based polymer foams are common materials and in particular they are used in designing shock- and inertial confinement fusion experiments. Depending on their initial density, foams shock to relatively higher pressure and temperature compared to shocked dense polymers/plastics. As foams and polymers are shocked, they exhibit both structural and chemical transitions. We will present experimental and theoretical results for shocked polymers in the Mbar regime. By shock impact of magnetically launched flyer plates on poly(4-methyl-1-pentene) foams, we create multi-Mbar pressures in a dense plasma mixture of hydrogen, carbon, at temperatures of several eV. Concurrently with executing experiments, we analyze the system by multi-scale simulations, from density functional theory to continuum magneto-hydrodynamics simulations. In particular, density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of the principal shock Hugoniot will be presented in detail for two hydrocarbon polymers: polyethylene (PE) and poly(4-methyl-1-pentene) (PMP).

Xenon is not only a technologically important element used in laser technologies and jet propulsion, but it is also one of the most accessible materials in which to study the metal-insulator transition with increasing pressure. Because of its closed shell electronic configuration, xenon is often assumed to be chemically inert, interacting almost entirely through the van der Waals interaction, and at liquid density, is typically modeled well using Leonard-Jones potentials. However, such modeling has a limited range of validity as xenon is known to form compounds under normal conditions and likely exhibits considerably more chemistry at higher densities when hybridization of occupied orbitals becomes significant. We present DFT-MD simulations of shocked liquid xenon with the goal of developing an improved equation of state. The calculated Hugoniot to 2 MPa compares well with available experimental shock data. Sandia is a mul-tiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. © 2009 American Institute of Physics.

Xenon is not only a technologically important element used in laser technologies and jet propulsion, but it is also one of the most accessible materials in which to study the metal-insulator transition with increasing pressure. Because of its closed shell electronic configuration, xenon is often assumed to be chemically inert, interacting almost entirely through the van der Waals interaction, and at liquid density, is typically modeled well using Leonard-Jones potentials. However, such modeling has a limited range of validity as xenon is known to form compounds under normal conditions and likely exhibits considerably more chemistry at higher densities when hybridization of occupied orbitals becomes significant. We present DFT-MD simulations of shocked liquid xenon with the goal of developing an improved equation of state. The calculated Hugoniot to 2 MPa compares well with available experimental shock data. Sandia is a mul-tiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. © 2009 American Institute of Physics.

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We present extensive simulations modeling the casting of multiblock polymer films by evaporation. The domain structure of the resulting film is strongly affected by varying the relative stiffness of the coblocks. The morphology changes from a bicontinuous lamellar phase when both blocks are flexible to a small-scale phase-separated phase with isolated domains as the stiffness of one of the blocks increases. As the relative stiffness of the blocks changes, the rate of evaporation, interfacial width, and morphology of the system changes. The findings can be used to tailor membrane morphology of interest to fuel-cell applications where the morphology is important for proton conduction.