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High Explosives

High Explosives. S. Dasgupta, R. Muller, D. Chakraborty, G. Caldwell, E. Pifarre, S. Sundaram, W. Knauss , M. Arienti, C. Eckett, R. Fedkiw, P. Hung, E. Morano, J. Shepherd, M. Aivazis. HE Group Activities. Material Properties and Chemical Reactions

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High Explosives

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  1. High Explosives S. Dasgupta, R. Muller, D. Chakraborty, G. Caldwell, E. Pifarre,S. Sundaram, W. Knauss, M. Arienti, C. Eckett, R. Fedkiw, P. Hung, E. Morano, J. Shepherd, M. Aivazis

  2. HE Group Activities • Material Properties and Chemical Reactions • molecular models of explosives and reactions • reactive flow hydrodynamics with detailed chemistry • Engineering models of explosives • Molecular dynamics and rheology of explosives • Micro-mechanics of plastic-bonded explosive • Engineering models of high-explosive reaction zones • Integrated Simulations • Mixed Eulerian-Lagrangian computations • Explosives pushing metals, fluids • 2D VTF prototype ASCI-ASAP Research Review May 17, 1999

  3. FY99 Accomplishments to Date • Revised equation of state of HMX • Dasgupta • Realistic Reaction network modeling for RDX, HMX • Muller, Chakraborty • QM/MD modeling of shock-induced reaction • Dasgupta, Muller • 1D detonation simulations with reduced chemistry • Eckett • Molecular and continuum modeling of binders • Pifarre, Caldwell, Sundaram, Knauss • Virtual Test Facility Prototype • Aivazis, Arienti, Fedkiw, Hung, Morano, ASCI-ASAP Research Review May 17, 1999

  4. Presentations • Chemistry • Rick Muller • Chris Eckett • Binder Properties • Enrique Pifarre • Sairam Sundaram • Virtual Test Facility • Eric Morano • Marco Arienti • Patrick Hung ASCI-ASAP Research Review May 17, 1999

  5. Virtual Test Facility - Mark I Marco Arienti, Ron Fedkiw, Patrick Hung Eric Morano, Joe Shepherd ASCI Research Review May 17, 1999

  6. Toward VTF ASCI-ASAP Research Review May 17, 1999

  7. Modular Architecture Make_Grid Time_Step Init_Solid Init_Phi GFM Fluid_Solver Solid_Solver Init_Fluid EoS ASCI-ASAP Research Review May 17, 1999

  8. Fluid Mechanics Module (ruu +IP) = 0 • Euler equations • Finite volume discretization • TVD Runge-Kutta 3rd order time scheme • 2nd order ENO flux approximation . ASCI-ASAP Research Review May 17, 1999

  9. Solid Mechanics Modules • Solid model: Distributed Spring-Mass Elements • 3rd Order Runge-Kutta TVD integration • Rigid-wall module. • Allows arbitrary velocity profile and shape. • Applications: moving and stationary walls • Euler-Bernoulli Beam module • Allows quick runs for debugging the VTF. • Linear-Elastic, small strain, small displacement. • Newmark time integration. • Finite-deformation Lagrangian method (e.g., Adlib) ASCI-ASAP Research Review May 17, 1999

  10. Ghost Fluid Method Boundary Condition f > 0 From solid: - Boundary location, - V.n & Pressure (P). From fluid: - V.t, - Entropy (s) or density. ASCI-ASAP Research Review May 17, 1999

  11. Signed Distance Function - Levelset 1. Determine Sign 2. Compute Distance ASCI-ASAP Research Review May 17, 1999

  12. D At + n . A = 0 A = (V,s)T GFM - Step I ASCI-ASAP Research Review May 17, 1999

  13. GFM - Step II Correct ghostfluid velocity for slip b.c. VGF= VE + (VS . n - VE . n) n ASCI-ASAP Research Review May 17, 1999

  14. Solution at Boundary after one Update ASCI-ASAP Research Review May 17, 1999

  15. VTF Accomplishments to date • Proof-of-principle codes and computations completed • 1d and 2d compressible fluid dynamics • ghostfluid method at boundary • 1D Eulerian and Lagrangian solid solvers • 2D spring-mass systems • verification with shock-interface interaction problems • 2D Prototype code and computations • fully modular VTF implemented • tested with rigid wall, spring mass systems • convergence and stability studies with 1D spring-mass problems • 2D convergence studies in progress • Ready to start on integration with FEM solid solvers ASCI-ASAP Research Review May 17, 1999

  16. Path Forward • Complete test problem studies • convergence rate for 1D spring-mass-tube • convergence for 2D spring-mass shock wave • pressure gradient extrapolation study • Intergrate Euler-Bernoulli FEM solver into VTF • Convert VTF top level to Python from Fortran • Use Adlib as solid solver in Python environment • Integrate parallel fluid mechanics solver (Samtaney) • GOAL for FY99 - Demonstrate integrated simulation with Adlib and parallel VTF. ASCI-ASAP Research Review May 17, 1999

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