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Title: Multiscale modeling of shock wave localization in porous energetic material

Journal Article · · Physical Review. B
 [1];  [2];  [2];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Computing Research
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Engineering Sciences Center

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (< 6 GPa), atomistic simulations of pore collapse are used here to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock waves interacting with pores as a function of this viscoplastic material response. Finally, we find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0003525
OSTI ID:
1421618
Alternate ID(s):
OSTI ID: 1418718
Report Number(s):
SAND2017-12295J; 658690; TRN: US1801532
Journal Information:
Physical Review. B, Vol. 97, Issue 1; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 68 works
Citation information provided by
Web of Science

References (51)

Modeling heterogeneous energetic materials at the mesoscale journal February 2002
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX journal August 2003
Dynamic Behavior of Materials book September 1994
Charge equilibration for molecular dynamics simulations journal April 1991
Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal journal May 2015
Initiation of Detonation by the Interaction of Shocks with Density Discontinuities journal January 1965
Probabilistic models for reactive behaviour in heterogeneous condensed phase media journal February 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal February 2008
Computational prediction of probabilistic ignition threshold of pressed granular octahydro-1,3,5,7-tetranitro-1,2,3,5-tetrazocine (HMX) under shock loading journal September 2016
Empirical interatomic potential for silicon with improved elastic properties journal November 1988
QM/MM Methods for Biomolecular Systems journal January 2009
Charge optimized many-body potential for the Si SiO 2 system journal February 2007
Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive journal August 2016
Hot spot ignition mechanisms for explosives journal November 1992
Detonations at nanometer resolution using molecular dynamics journal April 1993
The Role of Rapidly Compressed Gas Pockets in the Initiation of Condensed Explosives journal September 1974
Modified embedded-atom potentials for cubic materials and impurities journal August 1992
A Method for Tractable Dynamical Studies of Single and Double Shock Compression journal June 2003
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale journal September 2015
Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output from a Computer Code journal May 1979
A thermomechanical analysis of hot spot formation in condensed-phase, energetic materials journal May 1992
Probing the limits of metal plasticity with molecular dynamics simulations journal September 2017
Sensitization of two-dimensional detonations in nitromethane by glass microballoons journal April 1999
Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials journal June 2014
Static and Dynamic Pore‐Collapse Relations for Ductile Porous Materials journal April 1972
On the effect of grain size on shock sensitivity of heterogeneous high explosives journal April 1997
The Art and Science of an Analytic Potential journal January 2000
Ignition Mechanisms of Explosives during Mechanical Deformation
  • Field, J. E.; Swallowe, G. M.; Heavens, S. N.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 382, Issue 1782 https://doi.org/10.1098/rspa.1982.0099
journal July 1982
The ReaxFF reactive force-field: development, applications and future directions journal March 2016
Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study journal January 2014
Computational aspects of many-body potentials journal May 2012
A constitutive model for strain rates from 10 4 to 10 6 s 1 journal February 1989
Extended Born-Oppenheimer Molecular Dynamics journal March 2008
Microscopic View of Structural Phase Transitions Induced by Shock Waves journal May 2002
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal June 1984
ReaxFF- l g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials journal October 2011
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
Nanobubble Collapse on a Silica Surface in Water: Billion-Atom Reactive Molecular Dynamics Simulations journal October 2013
A physically-based Mie–Grüneisen equation of state to determine hot spot temperature distributions journal June 2016
Electric Detonators: EBW and EFI journal June 1996
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
Effects of void size, density, and arrangement on deflagration and detonation sensitivity of a reactive empirical bond order high explosive journal December 2010
Collapse of void arrays under stress wave loading journal April 2010
Shock initiation of explosives: High temperature hot spots explained journal August 2017
Differences between the detonation behavior of emulsion explosives sensitized with glass or with polymeric micro-balloons journal May 2014
Real time ultrafast spectroscopy of shock front pore collapse journal November 2001
Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives journal January 1996
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons journal January 2002
Detonations at Nanometer Resolution Using Molecular Dynamics journal March 1996

Cited By (5)

Prediction of Probabilistic Detonation Threshold via Millimeter‐Scale Microstructure‐Explicit and Void‐Explicit Simulations journal November 2019
Effects of different types of defects on ignition mechanisms in shocked β-cyclotetramethylene tetranitramine crystals: A molecular dynamics study based on ReaxFF-lg force field journal May 2019
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale text January 2018
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale journal May 2018
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale text January 2018

Figures / Tables (8)