Workshop on Modeling and Simulation of Energetic Materials

A workshop on multiscale, multiphysics modeling and simulation of energetic materials was held on October 29-30, 2008, on the campus of the University of Illinois at Urbana-Champaign. The purpose of the workshop was to bring together researchers from industry, government, and academia interested in modeling, simulation, and experimental validation studies of heterogeneous energetic materials.

Solid energetic materials are used in a wide variety of applications, including rocket propellants, munitions, explosives for construction and demolition, automotive airbags, and pyrotechnic fasteners and actuators for space applications. An understanding of their potential initiation and explosion is vital for their safe storage, handling, and transportation, as well as their effectiveness for their intended purposes.

The workshop brought together researchers interested in predicting the behavior of heterogeneous energetic materials—specifically the properties and dynamics of their initiation and resulting energy release—through multiscale, multiphysics simulations using validated models on emerging petascale computing platforms.

Please use the menu of topics at left to learn more about the workshop.

Pre-Workshop Seminar

For those arriving early for the workshop, Dan Hooks of Los Alamos National Laboratory gave a talk entitled “Characterization of Plasticity Mechanisms in Organic Single Crystals” at 2:00 P.M. on Tuesday, October 28, 2008 in room 2240 of the Digital Computer Laboratory.

Workshop Schedule

Wednesday, October 29, 2008

8:00 am   Michael Heath, UIUC – Welcome and Overview
8:10 am   Dimitri Kusnezov, NNSA – View from HQ
Session 1 Macroscale Modeling and Simulation
8:30 am   Ash Kapila, RPI – Detonation Propagation in High-Energy Explosives: Phenomenological Modeling, Computational Predictions and Scientific Challenges
9:00 am   Peter Vitello, LLNL – Reactive Flow Modeling of Transient Detonations in Insensitive High Explosives
9:30 am   Bob Schmitt, SNL – Modeling Fragment Impact Initiation of High Explosives
10:00 am   Break
Session 2 Mesoscale Modeling and Simulation
10:15 am   Mel Baer, SNL – Mesoscale Simulation of Energetic Material Dynamic Processes
10:45 am   Fady Najjar, LLNL – Mesoscale Simulations of Hot Spot Initiation in High-Energetic Material: Non-Reactive Mechanisms Analysis
11:15 am   Jon Freund, UIUC – Numerical Simulation of Shock Induced Detonations in Energetic Materials Using an Adaptive Mesh Redistribution Method
11:45 am   Karel Matous, UIUC – Hierarchical Multiscale Modeling of Heterogeneous Solid Propellants: From Microtomography to Material Failure and Combustion
12:15 pm   Lunch
Session 3 Atomistic Modeling and Simulation
1:15 pm   Tommy Sewell, U. Missouri – Atomic-Scale Predictions of Fundamental Properties and Processes in Energetic Molecular Crystals
1:45 pm   Riad Manaa, LLNL – Atomistic Simulations of Chemical Reactivity of Energetic Materials Under Thermal and Shock Conditions
2:15 pm   Aidan Thompson, SNL – Molecular Simulation of Initial Chemical Response to Shock-Loading in PETN
2:45 pm   Break
Session 4 Group Discussion
3:00 pm   What are the critical remaining challenges in achieving validated predictive simulations of energetic materials?
5:00 pm   Adjourn
6:30 pm   Dinner – Tang Dynasty, Lincoln Square Mall, Urbana

Thursday, October 30, 2008

8:00 am   Coffee
Session 5 Bridging Scales
8:30 am   Ed Kober, LANL – Reactive Pseudo-Atomistic Simulations of Energetic Materials
9:00 am   Larry Fried, LLNL – Multiscale Modeling of High Explosive Detonation and Supporting Experiments
9:30 am   John Brennan, ARL– Particle-Based Mesoscale Modeling of Energy Release Processes: Dissipative Particle Dynamics Simulations of Shear Initiated Behavior
10:00 pm   Grant Smith, U. Utah – EOS and Viscoelastic Constitutive Models for PBX-9501 from Multiscale Simulations
10:30 pm   Break
Session 6 Kinetics and Packing
10:45 am   Craig Tarver, LLNL – Chemical Kinetic Modeling of Safety and Performance of Condensed Explosives
11:15 am   Rich Behrens, SNL – Understanding Reaction Processes at the Boundary of Chemistry and Material Science: Reactions of Energetic Materials
11:45 am   Shane Stafford and Tom Jackson, UIUC – Random Packs and Their Use in Modeling High Speed Porous Flow
12:15 pm   Lunch
Session 7 Validation Experiments
1:15 pm   Larry Hill, LANL – A Survey of Heterogeneous Effects in High Explosive Materials
1:45 pm   Nick Glumac, UIUC – Small Scale Energetic Materials Validation Experiments at Illinois
2:15 pm   John Lambros and Joanna Austin, UIUC – Real-Time Diagnostics for High Speed Thermomechanical and Hydrodynamic Processes
2:45 pm   Break
Session 8 Group Discussion
3:00 pm   What are the next steps in defining, funding, and advancing an agenda for achieving validated predictive simulations of energetic materials?
5:00 pm   Workshop Adjourns

Workshop Organizers


The workshop is sponsored by the Computational Science and Engineering Program and the Center for Simulation of Advanced Rockets (CSAR) at the University of Illinois at Urbana-Champaign. CSAR is funded by the Academic Strategic Alliance Program of the Advanced Simulation and Computing Program of the National Nuclear Security Administration of the U.S. Department of Energy, whose support is gratefully acknowledged.

The organizers would also like to thank Jodi Dorsett, Penny Carpenter, and Sheryl Hembrey for their assistance with logistical arrangements for the workshop.