Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

Hamilton, Brenden W.; Kroonblawd, Matthew P.; Strachan, Alejandro

doi:10.1021/acs.jpclett.2c01798

Title: Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

Journal Article · 14 July 2022 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.2c01798 · OSTI ID:1886150

^[1];

^[2]; Strachan, Alejandro ^[1]

Purdue University, West Lafayette, IN (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We report regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large intramolecular strains induced via the interactions between the shock wave and microstructure. However, definite evidence mapping intramolecular strain to accelerated or altered chemical reactions has so far been elusive. From a large-scale reactive molecular dynamics simulation of the energetic material 1,3,5-triamino-2,4,6-trinitrobenzene, we map decomposition kinetics to molecular temperature and intramolecular strain energy prior to reaction. Both temperature and intramolecular strain are shown to accelerate chemical kinetics. A detailed analysis of the atomistic trajectory shows that intramolecular strain can induce a mechanochemical alteration of decomposition mechanisms. The results in this paper could inform continuum-level chemistry models to account for a wide range of mechanochemical effects.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: Office of Naval Research (ONR); US Army Research Laboratory (USARL); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1886150

Report Number(s):: LLNL-JRNL-834510; 1052459

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 29 Vol. 13; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

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
On the shock induced failure of brittle solids Bourne, Neil; Millett, Jeremy; Rosenberg, Zvi Journal of the Mechanics and Physics of Solids, Vol. 46, Issue 10 https://doi.org/10.1016/S0022-5096(98)00046-5	journal	October 1998
A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces Kroonblawd, Matthew P.; Mathew, Nithin; Jiang, Shan Computer Physics Communications, Vol. 207 https://doi.org/10.1016/j.cpc.2016.07.007	journal	October 2016
Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis Stauch, Tim; Dreuw, Andreas Chemical Reviews, Vol. 116, Issue 22 https://doi.org/10.1021/acs.chemrev.6b00458	journal	October 2016
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX) Sakano, Michael N.; Hamed, Ahmed; Kober, Edward M. The Journal of Physical Chemistry A, Vol. 124, Issue 44 https://doi.org/10.1021/acs.jpca.0c07320	journal	October 2020
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) Hamilton, Brenden W.; Steele, Brad A.; Sakano, Michael N. The Journal of Physical Chemistry A, Vol. 125, Issue 8 https://doi.org/10.1021/acs.jpca.0c10946	journal	February 2021
Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes Kroonblawd, Matthew P.; Goldman, Nir; Lewicki, James P. The Journal of Physical Chemistry B, Vol. 123, Issue 37 https://doi.org/10.1021/acs.jpcb.9b07159	journal	August 2019
Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots Kroonblawd, Matthew P.; Hamilton, Brenden W.; Strachan, Alejandro The Journal of Physical Chemistry C, Vol. 125, Issue 37 https://doi.org/10.1021/acs.jpcc.1c05599	journal	September 2021
The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation Hamilton, Brenden W.; Kroonblawd, Matthew P.; Strachan, Alejandro The Journal of Physical Chemistry C, Vol. 126, Issue 7 https://doi.org/10.1021/acs.jpcc.1c10226	journal	February 2022
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
Irreversible Deformation Mechanisms for 1,3,5-Triamino-2,4,6-Trinitrobenzene Single Crystal through Molecular Dynamics Simulations Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard The Journal of Physical Chemistry C, Vol. 122, Issue 26 https://doi.org/10.1021/acs.jpcc.8b02983	journal	May 2018
Role of Molecular Disorder on the Reactivity of RDX Sakano, Michael; Hamilton, Brenden; Islam, Md Mahbubul The Journal of Physical Chemistry C, Vol. 122, Issue 47 https://doi.org/10.1021/acs.jpcc.8b06509	journal	November 2018
Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects Hamilton, Brenden W.; Kroonblawd, Matthew P.; Islam, Md Mahbubul The Journal of Physical Chemistry C, Vol. 123, Issue 36 https://doi.org/10.1021/acs.jpcc.9b05409	journal	August 2019
A Hotspot’s Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics Hamilton, Brenden W.; Kroonblawd, Matthew P.; Li, Chunyu The Journal of Physical Chemistry Letters, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jpclett.1c00233	journal	March 2021
Covalent Mechanochemistry: Theoretical Concepts and Computational Tools with Applications to Molecular Nanomechanics Ribas-Arino, Jordi; Marx, Dominik Chemical Reviews, Vol. 112, Issue 10 https://doi.org/10.1021/cr200399q	journal	June 2012
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
First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene Ong, Mitchell T.; Leiding, Jeff; Tao, Hongli Journal of the American Chemical Society, Vol. 131, Issue 18 https://doi.org/10.1021/ja8095834	journal	May 2009
Shock Wave Energy Absorption in Metal–Organic Framework Zhou, Xuan; Miao, Yu-Run; Shaw, William L. Journal of the American Chemical Society, Vol. 141, Issue 6 https://doi.org/10.1021/jacs.8b12905	journal	January 2019
Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATB Wu, Christine J.; Fried, Laurence E. The Journal of Physical Chemistry A, Vol. 104, Issue 27 https://doi.org/10.1021/jp001019r	journal	July 2000
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
Modified Chemistry of Siloxanes under Tensile Stress: Interaction with Environment Lupton, Elizabeth M.; Achenbach, Frank; Weis, Johann The Journal of Physical Chemistry B, Vol. 110, Issue 30 https://doi.org/10.1021/jp0607059	journal	July 2006
Prebiotic Chemistry within a Simple Impacting Icy Mixture Goldman, Nir; Tamblyn, Isaac The Journal of Physical Chemistry A, Vol. 117, Issue 24 https://doi.org/10.1021/jp402976n	journal	May 2013
Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity Guo, Dezhou; An, Qi; Goddard, William A. The Journal of Physical Chemistry C, Vol. 118, Issue 51 https://doi.org/10.1021/jp5093527	journal	December 2014
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
Inducing and quantifying forbidden reactivity with single-molecule polymer mechanochemistry Wang, Junpeng; Kouznetsova, Tatiana B.; Niu, Zhenbin Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2185	journal	February 2015
Synthesis of glycine-containing complexes in impacts of comets on early Earth Goldman, Nir; Reed, Evan J.; Fried, Laurence E. Nature Chemistry, Vol. 2, Issue 11 https://doi.org/10.1038/nchem.827	journal	September 2010
Nanosecond formation of diamond and lonsdaleite by shock compression of graphite Kraus, D.; Ravasio, A.; Gauthier, M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10970	journal	March 2016
A transient semimetallic layer in detonating nitromethane Reed, Evan J.; Riad Manaa, M.; Fried, Laurence E. Nature Physics, Vol. 4, Issue 1 https://doi.org/10.1038/nphys806	journal	December 2007
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
Ultrafast shock synthesis of nanocarbon from a liquid precursor Armstrong, Michael R.; Lindsey, Rebecca K.; Goldman, Nir Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14034-z	journal	January 2020
Mechanochemistry for ammonia synthesis under mild conditions Han, Gao-Feng; Li, Feng; Chen, Zhi-Wen Nature Nanotechnology, Vol. 16, Issue 3 https://doi.org/10.1038/s41565-020-00809-9	journal	December 2020
Rate enhancement of the Morita–Baylis–Hillman reaction through mechanochemistry Mack, James; Shumba, Maxwell Green Chem., Vol. 9, Issue 4 https://doi.org/10.1039/B612983H	journal	January 2007
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions Kroonblawd, Matthew P.; Lindsey, Rebecca K.; Goldman, Nir Chemical Science, Vol. 10, Issue 24 https://doi.org/10.1039/C9SC00155G	journal	January 2019
Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell Steele, Brad A.; Goldman, Nir; Kuo, I-Feng W. Chemical Science, Vol. 11, Issue 30 https://doi.org/10.1039/D0SC00755B	journal	January 2020
Shear-induced metallization of triamino-trinitrobenzene crystals Riad Manaa, M. Applied Physics Letters, Vol. 83, Issue 7 https://doi.org/10.1063/1.1603351	journal	August 2003
The mechanical strength of a covalent bond calculated by density functional theory Beyer, Martin K. The Journal of Chemical Physics, Vol. 112, Issue 17 https://doi.org/10.1063/1.481330	journal	May 2000
Mechanochemistry for shock wave energy dissipation Shaw, William L.; Ren, Yi; Moore, Jeffrey S. SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.4971484	conference	January 2017
Hotspot formation due to shock-induced pore collapse in 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): Role of pore shape and shock strength in collapse mechanism and temperature Li, Chunyu; Hamilton, Brenden W.; Strachan, Alejandro Journal of Applied Physics, Vol. 127, Issue 17 https://doi.org/10.1063/5.0005872	journal	May 2020
Virtual melting as a new mechanism of stress relaxation under high strain rate loading Levitas, V. I.; Ravelo, R. Proceedings of the National Academy of Sciences, Vol. 109, Issue 33 https://doi.org/10.1073/pnas.1203285109	journal	July 2012
Shear-induced metallization Gilman, John J. Philosophical Magazine B, Vol. 67, Issue 2 https://doi.org/10.1080/13642819308207868	journal	February 1993
Mechanochemistry: The Last Energetic Frontier Eckhardt, Craig J. Molecular Crystals and Liquid Crystals, Vol. 456, Issue 1 https://doi.org/10.1080/15421400600786249	journal	October 2006
Anisotropic strength behavior of single-crystal TATB Kroonblawd, Matthew P.; Steele, Brad A.; Nelms, Matthew D. Modelling and Simulation in Materials Science and Engineering, Vol. 30, Issue 1 https://doi.org/10.1088/1361-651X/ac3ca4	journal	December 2021
Detonation-induced transformation of graphite to hexagonal diamond Stavrou, Elissaios; Bagge-Hansen, Michael; Hammons, Joshua A. Physical Review B, Vol. 102, Issue 10 https://doi.org/10.1103/PhysRevB.102.104116	journal	September 2020
Atomistic simulations of shock-induced transformations and their orientation dependence in bcc Fe single crystals Kadau, Kai; Germann, Timothy C.; Lomdahl, Peter S. Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064120	journal	August 2005
Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations Ravelo, R.; Germann, T. C.; Guerrero, O. Physical Review B, Vol. 88, Issue 13 https://doi.org/10.1103/PhysRevB.88.134101	journal	October 2013
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
Multiscale modeling of shock wave localization in porous energetic material Wood, M. A.; Kittell, D. E.; Yarrington, C. D. Physical Review B, Vol. 97, Issue 1 https://doi.org/10.1103/PhysRevB.97.014109	journal	January 2018
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite Kroonblawd, Matthew P.; Goldman, Nir Physical Review B, Vol. 97, Issue 18 https://doi.org/10.1103/PhysRevB.97.184106	journal	May 2018
High Explosive Ignition through Chemically Activated Nanoscale Shear Bands Kroonblawd, Matthew P.; Fried, Laurence E. Physical Review Letters, Vol. 124, Issue 20 https://doi.org/10.1103/PhysRevLett.124.206002	journal	May 2020
Molecular Dynamics of Shock Waves in Three-Dimensional Solids: Transition from Nonsteady to Steady Waves in Perfect Crystals and Implications for the Rankine-Hugoniot Conditions Holian, Brad Lee; Straub, Galen K. Physical Review Letters, Vol. 43, Issue 21 https://doi.org/10.1103/PhysRevLett.43.1598	journal	November 1979
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
Energy Exchange between Mesoparticles and Their Internal Degrees of Freedom Strachan, Alejandro; Holian, Brad Lee Physical Review Letters, Vol. 94, Issue 1 https://doi.org/10.1103/PhysRevLett.94.014301	journal	January 2005
The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene Cady, H. H.; Larson, A. C. Acta Crystallographica, Vol. 18, Issue 3 https://doi.org/10.1107/S0365110X6500107X	journal	May 1965
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
Brownian Dynamics Simulations Without Gaussian Random Numbers DÜNweg, Burkhard; Paul, Wolfgang International Journal of Modern Physics C, Vol. 02, Issue 03 https://doi.org/10.1142/S0129183191001037	journal	September 1991
Chemistry Under Shock Conditions Hamilton, Brenden W.; Sakano, Michael N.; Li, Chunyu Annual Review of Materials Research, Vol. 51, Issue 1 https://doi.org/10.1146/annurev-matsci-080819-120123	journal	July 2021
Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry Hamilton, Brenden; Strachen, Alejandro Theoretical and Computational Chemistry https://doi.org/10.26434/chemrxiv-2022-bvdmp	journal	February 2022
Deviatoric Stress Driven Transient Melting Below the Glass Transition Temperature in Shocked Polymers Macatangay, Jalen; Hamilton, Brenden W.; Strachan, Alejandro arXiv https://doi.org/10.48550/arXiv.2204.02459	text	January 2022

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