Multiscale modeling of shock wave localization in porous energetic material

Wood, M. A.; Kittell, D. E.; Yarrington, C. D.; Thompson, A. P.

doi:10.1103/physrevb.97.014109

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

Journal Article · 30 January 2018 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.97.014109 · OSTI ID:1421618

Wood, M. A. ^[1]; Kittell, D. E. ^[2]; Yarrington, C. D. ^[2]; Thompson, A. P. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Computing Research
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.

View Accepted Manuscript (DOE)

Cite

Export

Save

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 (54)

Modeling heterogeneous energetic materials at the mesoscale Baer, M. R. Thermochimica Acta, Vol. 384, Issue 1-2 https://doi.org/10.1016/S0040-6031(01)00794-8	journal	February 2002
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX Strachan, Alejandro; van Duin, Adri C. T.; Chakraborty, Debashis Physical Review Letters, Vol. 91, Issue 9 https://doi.org/10.1103/PhysRevLett.91.098301	journal	August 2003
Dynamic Behavior of Materials Meyers, Marc Andre https://doi.org/10.1002/9780470172278	book	September 1994
CTH: A three-dimensional shock wave physics code McGlaun, J. M.; Thompson, S. L.; Elrick, M. G. International Journal of Impact Engineering, Vol. 10, Issue 1-4 https://doi.org/10.1016/0734-743X(90)90071-3	journal	January 1990
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E. Journal of Applied Physics, Vol. 117, Issue 18 https://doi.org/10.1063/1.4918538	journal	May 2015
Initiation of Detonation by the Interaction of Shocks with Density Discontinuities Mader, Charles L. Physics of Fluids, Vol. 8, Issue 10 https://doi.org/10.1063/1.1761113	journal	January 1965
Probabilistic models for reactive behaviour in heterogeneous condensed phase media Baer, M. R.; Gartling, D. K.; DesJardin, P. E. Combustion Theory and Modelling, Vol. 16, Issue 1 https://doi.org/10.1080/13647830.2011.606916	journal	February 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	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 Kim, Seokpum; Miller, Christopher; Horie, Yasuyuki Journal of Applied Physics, Vol. 120, Issue 11 https://doi.org/10.1063/1.4962211	journal	September 2016
Empirical interatomic potential for silicon with improved elastic properties Tersoff, J. Physical Review B, Vol. 38, Issue 14 https://doi.org/10.1103/PhysRevB.38.9902	journal	November 1988
QM/MM Methods for Biomolecular Systems Senn, Hans Martin; Thiel, Walter Angewandte Chemie International Edition, Vol. 48, Issue 7 https://doi.org/10.1002/anie.200802019	journal	January 2009
Charge optimized many-body potential for the Si ∕ SiO 2 system Yu, Jianguo; Sinnott, Susan B.; Phillpot, Simon R. Physical Review B, Vol. 75, Issue 8 https://doi.org/10.1103/PhysRevB.75.085311	journal	February 2007
Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive Shan, Tzu-Ray; Wixom, Ryan R.; Thompson, Aidan P. Physical Review B, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRevB.94.054308	journal	August 2016
Hot spot ignition mechanisms for explosives Field, John E. Accounts of Chemical Research, Vol. 25, Issue 11 https://doi.org/10.1021/ar00023a002	journal	November 1992
Detonations at nanometer resolution using molecular dynamics Brenner, D. W.; Robertson, D. H.; Elert, M. L. Physical Review Letters, Vol. 70, Issue 14 https://doi.org/10.1103/PhysRevLett.70.2174	journal	April 1993
The Role of Rapidly Compressed Gas Pockets in the Initiation of Condensed Explosives Chaudhri, M. M.; Field, J. E. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 340, Issue 1620 https://doi.org/10.1098/rspa.1974.0143	journal	September 1974
Modified embedded-atom potentials for cubic materials and impurities Baskes, M. I. Physical Review B, Vol. 46, Issue 5 https://doi.org/10.1103/PhysRevB.46.2727	journal	August 1992
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale Wood, Mitchell A.; Cherukara, Mathew J.; Kober, Edward M. The Journal of Physical Chemistry C, Vol. 119, Issue 38 https://doi.org/10.1021/acs.jpcc.5b05362	journal	September 2015
Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output from a Computer Code McKay, M. D.; Beckman, R. J.; Conover, W. J. Technometrics, Vol. 21, Issue 2 https://doi.org/10.1080/00401706.1979.10489755	journal	May 1979
A thermomechanical analysis of hot spot formation in condensed-phase, energetic materials Kang, J.; Butler, P. B.; Baer, M. R. Combustion and Flame, Vol. 89, Issue 2 https://doi.org/10.1016/0010-2180(92)90023-I	journal	May 1992
Probing the limits of metal plasticity with molecular dynamics simulations Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas Nature, Vol. 550, Issue 7677 https://doi.org/10.1038/nature23472	journal	September 2017
Sensitization of two-dimensional detonations in nitromethane by glass microballoons Bouton, E.; Khasainov, B. A.; Presles, H. N. Shock Waves, Vol. 9, Issue 2 https://doi.org/10.1007/s001930050148	journal	April 1999
Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials Brennan, John K.; Lísal, Martin; Moore, Joshua D. The Journal of Physical Chemistry Letters, Vol. 5, Issue 12 https://doi.org/10.1021/jz500756s	journal	June 2014
Static and Dynamic Pore‐Collapse Relations for Ductile Porous Materials Carroll, M. M.; Holt, A. C. Journal of Applied Physics, Vol. 43, Issue 4 https://doi.org/10.1063/1.1661372	journal	April 1972
On the effect of grain size on shock sensitivity of heterogeneous high explosives Khasainov, B. A.; Ermolaev, B. S.; Presles, H. -N. Shock Waves, Vol. 7, Issue 2 https://doi.org/10.1007/s001930050066	journal	April 1997
The Art and Science of an Analytic Potential Brenner, D. W. physica status solidi (b), Vol. 217, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(200001)217:1%3C23::AID-PSSB23%3E3.0.CO;2-N	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 Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.11	journal	March 2016
Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study Wood, Mitchell A.; van Duin, Adri C. T.; Strachan, Alejandro The Journal of Physical Chemistry A, Vol. 118, Issue 5 https://doi.org/10.1021/jp406248m	journal	January 2014
Computational aspects of many-body potentials Plimpton, Steven J.; Thompson, Aidan P. MRS Bulletin, Vol. 37, Issue 5 https://doi.org/10.1557/mrs.2012.96	journal	May 2012
A constitutive model for strain rates from 10 ⁻ ⁴ to 10 ⁶ s ⁻ ¹ Steinberg, D. J.; Lund, C. M. Journal of Applied Physics, Vol. 65, Issue 4 https://doi.org/10.1063/1.342968	journal	February 1989
Extended Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N. Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.123004	journal	March 2008
Microscopic View of Structural Phase Transitions Induced by Shock Waves Kadau, K. Science, Vol. 296, Issue 5573 https://doi.org/10.1126/science.1070375	journal	May 2002
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Daw, Murray S.; Baskes, M. I. Physical Review B, Vol. 29, Issue 12 https://doi.org/10.1103/PhysRevB.29.6443	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 Liu, Lianchi; Liu, Yi; Zybin, Sergey V. The Journal of Physical Chemistry A, Vol. 115, Issue 40 https://doi.org/10.1021/jp201599t	journal	October 2011
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Nanobubble Collapse on a Silica Surface in Water: Billion-Atom Reactive Molecular Dynamics Simulations Shekhar, Adarsh; Nomura, Ken-ichi; Kalia, Rajiv K. Physical Review Letters, Vol. 111, Issue 18 https://doi.org/10.1103/PhysRevLett.111.184503	journal	October 2013
A physically-based Mie–Grüneisen equation of state to determine hot spot temperature distributions Kittell, David Erik; Yarrington, Cole Davis Combustion Theory and Modelling, Vol. 20, Issue 5 https://doi.org/10.1080/13647830.2016.1201145	journal	June 2016
Electric Detonators: EBW and EFI Varesh, Ron Propellants, Explosives, Pyrotechnics, Vol. 21, Issue 3 https://doi.org/10.1002/prep.19960210308	journal	June 1996
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Effects of void size, density, and arrangement on deflagration and detonation sensitivity of a reactive empirical bond order high explosive Herring, S. Davis; Germann, Timothy C.; Grønbech-Jensen, Niels Physical Review B, Vol. 82, Issue 21 https://doi.org/10.1103/PhysRevB.82.214108	journal	December 2010
Collapse of void arrays under stress wave loading Swantek, A. B.; Austin, J. M. Journal of Fluid Mechanics, Vol. 649 https://doi.org/10.1017/S0022112009993545	journal	April 2010
Shock initiation of explosives: High temperature hot spots explained Bassett, Will P.; Johnson, Belinda P.; Neelakantan, Nitin K. Applied Physics Letters, Vol. 111, Issue 6 https://doi.org/10.1063/1.4985593	journal	August 2017
Differences between the detonation behavior of emulsion explosives sensitized with glass or with polymeric micro-balloons Mendes, R.; Ribeiro, J.; Plaksin, I. Journal of Physics: Conference Series, Vol. 500, Issue 5 https://doi.org/10.1088/1742-6596/500/5/052030	journal	May 2014
Constant-stress Hugoniostat method for following the dynamical evolution of shocked matter Ravelo, R.; Holian, B.; Germann, T. Physical Review B, Vol. 70, Issue 1 https://doi.org/10.1103/PhysRevB.70.014103	journal	July 2004
Real time ultrafast spectroscopy of shock front pore collapse Hambir, Selezion A.; Kim, Hackjin; Dlott, Dana D. Journal of Applied Physics, Vol. 90, Issue 10 https://doi.org/10.1063/1.1412831	journal	November 2001
Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives ^† Tarver, Craig M.; Chidester, Steven K.; Nichols, Albert L. The Journal of Physical Chemistry, Vol. 100, Issue 14 https://doi.org/10.1021/jp953123s	journal	January 1996
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons Brenner, Donald W.; Shenderova, Olga A.; Harrison, Judith A. Journal of Physics: Condensed Matter, Vol. 14, Issue 4 https://doi.org/10.1088/0953-8984/14/4/312	journal	January 2002
Detonations at Nanometer Resolution Using Molecular Dynamics Brenner, D. W.; Robertson, D. H.; Elert, M. L. Physical Review Letters, Vol. 76, Issue 12 https://doi.org/10.1103/physrevlett.76.2202	journal	March 1996
Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives ^† Tarver, Craig M.; Chidester, Steven K.; Nichols, Albert L. The Journal of Physical Chemistry, Vol. 100, Issue 14 https://doi.org/10.1021/jp953123s	journal	January 1996

Cited By (6)

Prediction of Probabilistic Detonation Threshold via Millimeter‐Scale Microstructure‐Explicit and Void‐Explicit Simulations Miller, Christopher; Kittell, David; Yarrington, Cole Propellants, Explosives, Pyrotechnics, Vol. 45, Issue 2 https://doi.org/10.1002/prep.201900214	journal	November 2019
Molecular dynamics simulations of shock loading of nearly fully dense granular Ni–Al composites Xiong, Yongnan; Li, Xiaofan; Xiao, Shifang Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/c9cp02920f	journal	January 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 Huang, Xiaona; Qiao, Zhiqiang; Dai, Xiaogan Journal of Applied Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.5086916	journal	May 2019
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale Mattox, Timothy I.; Larentzos, James P.; Moore, Stan G. Taylor & Francis https://doi.org/10.6084/m9.figshare.6265274	text	January 2018
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale Mattox, Timothy I.; Larentzos, James P.; Moore, Stan G. Molecular Physics, Vol. 116, Issue 15-16 https://doi.org/10.1080/00268976.2018.1471532	journal	May 2018
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale Mattox, Timothy I.; Larentzos, James P.; Moore, Stan G. Taylor & Francis https://doi.org/10.6084/m9.figshare.6265274.v1	text	January 2018

Figures / Tables (8)

Similar Records

Shock interactions with heterogeneous energetic materials

Journal Article · 2018 · Journal of Applied Physics · OSTI ID:1429729

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms

Journal Article · 2023 · Journal of Applied Physics · OSTI ID:1957931

Hamilton, Brenden William; Germann, Timothy Clark

Shock compression modeling of metallic single crystals: comparison of finite difference, steady wave, and analytical solutions

Journal Article · 2015 · Advanced Modeling and Simulation in Engineering Sciences · OSTI ID:1249149

Lloyd, Jeffrey T.; Clayton, John D.; Austin, Ryan A.; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
shock waves
viscoplasticity
molecular solids
hydrodynamics
molecular dynamics
multiscale modeling
fluid dynamics