Rapid activation of non-oriented mechanophores via shock loading and spallation

Hamilton, Brenden William; Strachan, Alejandro

doi:10.1103/physrevmaterials.7.045601

Title: Rapid activation of non-oriented mechanophores via shock loading and spallation

Journal Article · 17 April 2023 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.7.045601 · OSTI ID:1975042

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

Purdue Univ., West Lafayette, IN (United States)

Mechanophores (MPs), stimuli-responsive molecules that respond chromatically to mechanochemical reactions, are important for understanding the coupling between mechanics and chemistry as well as in engineering applications. However, the atomic-level understanding of their activation originates from gas phase studies or under simple linear elongation forces directly on molecules or polymer chains containing MPs. The effect of many-body distortions, pervasive in condensed-phase applications, is not understood. Therefore, we performed large-scale molecular dynamics (MD) simulations of a poly(methyl methacrylate)-spiropyran copolymer under dynamic mechanical loading and studied the activation of the MP under various conditions from dynamical compression to tension during unloading. Detailed analysis of the all-atom MD trajectories shows that the MP blocks experience significant many-body intramolecular distortion that can significantly decrease the activation barrier as compared with when deformation rates are slow relative to molecular relaxation time scales. Here we find that the reactivity of MPs under material compression states is governed by many-body effects of intramolecular torsions, whereas under tension, the reactions are governed by tensile stresses.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: US Department of the Navy, Office of Naval Research (ONR); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1975042

Report Number(s):: LA-UR-22-32416

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 4 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (75)

The Effect of Polymer Chain Alignment and Relaxation on Force-Induced Chemical Reactions in an Elastomer Beiermann, Brett A.; Kramer, Sharlotte L. B.; May, Preston A. Advanced Functional Materials, Vol. 24, Issue 11 https://doi.org/10.1002/adfm.201302341	journal	November 2013
Biomechano-Interactive Materials and Interfaces Cai, Pingqiang; Hu, Benhui; Leow, Wan Ru Advanced Materials, Vol. 30, Issue 31 https://doi.org/10.1002/adma.201800572	journal	June 2018
Knots “Choke Off” Polymers upon Stretching Stauch, Tim; Dreuw, Andreas Angewandte Chemie International Edition, Vol. 55, Issue 2 https://doi.org/10.1002/anie.201508706	journal	December 2015
Spectroscopic Monitoring of Mechanical Forces during Protein Folding by using Molecular Force Probes Stauch, Tim; Hoffmann, Marvin T.; Dreuw, Andreas ChemPhysChem, Vol. 17, Issue 10 https://doi.org/10.1002/cphc.201600016	journal	March 2016
Sustainability Assessment of Mechanochemistry by Using the Twelve Principles of Green Chemistry Ardila‐Fierro, Karen J.; Hernández, José G. ChemSusChem, Vol. 14, Issue 10 https://doi.org/10.1002/cssc.202100478	journal	April 2021
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
Steered molecular dynamics and mechanical functions of proteins Isralewitz, Barry; Gao, Mu; Schulten, Klaus Current Opinion in Structural Biology, Vol. 11, Issue 2 https://doi.org/10.1016/S0959-440X(00)00194-9	journal	April 2001
Graphitization of amorphous carbons: A comparative study of interatomic potentials de Tomas, Carla; Suarez-Martinez, Irene; Marks, Nigel A. Carbon, Vol. 109 https://doi.org/10.1016/j.carbon.2016.08.024	journal	November 2016
Predicting mechanical response of crosslinked epoxy using ReaxFF Odegard, Gregory M.; Jensen, Benjamin D.; Gowtham, S. Chemical Physics Letters, Vol. 591 https://doi.org/10.1016/j.cplett.2013.11.036	journal	January 2014
Designing and implementation of triboluminescent materials for real-time load monitoring Shohag, Md Abu S.; Tran, Scott A.; Ndebele, Taniwa Materials & Design, Vol. 153 https://doi.org/10.1016/j.matdes.2018.05.006	journal	September 2018
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
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy Powell, M. S.; Sakano, M. N.; Cawkwell, M. J. The Journal of Physical Chemistry A, Vol. 124, Issue 35 https://doi.org/10.1021/acs.jpca.0c03917	journal	August 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
Franck–Condon Theory of Quantum Mechanochemistry Rybkin, Vladimir V. The Journal of Physical Chemistry A, Vol. 121, Issue 30 https://doi.org/10.1021/acs.jpca.7b06565	journal	July 2017
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
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
Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy Hamilton, Brenden W.; Kroonblawd, Matthew P.; Strachan, Alejandro The Journal of Physical Chemistry Letters, Vol. 13, Issue 29 https://doi.org/10.1021/acs.jpclett.2c01798	journal	July 2022
Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains Alzate-Vargas, Lorena; Onofrio, Nicolas; Strachan, Alejandro Macromolecules, Vol. 53, Issue 21 https://doi.org/10.1021/acs.macromol.0c00853	journal	October 2020
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
DREIDING: a generic force field for molecular simulations Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A. The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909 https://doi.org/10.1021/j100389a010	journal	December 1990
Force-Induced Redistribution of a Chemical Equilibrium Lee, Corissa K.; Davis, Douglas A.; White, Scott R. Journal of the American Chemical Society, Vol. 132, Issue 45 https://doi.org/10.1021/ja106332g	journal	November 2010
“Flex-Activated” Mechanophores: Using Polymer Mechanochemistry To Direct Bond Bending Activation Larsen, Michael B.; Boydston, Andrew J. Journal of the American Chemical Society, Vol. 135, Issue 22 https://doi.org/10.1021/ja403757p	journal	May 2013
Method to Derive Restoring Forces of Strained Molecules from Kinetic Measurements Huang, Zhen; Yang, Qing-Zheng; Khvostichenko, Daria Journal of the American Chemical Society, Vol. 131, Issue 4 https://doi.org/10.1021/ja807113m	journal	January 2009
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
Breaking Mechanism of Single Molecular Junctions Formed by Octanedithiol Molecules and Au Electrodes Qi, Yuanhua; Qin, Jingyu; Zhang, Guoli Journal of the American Chemical Society, Vol. 131, Issue 45 https://doi.org/10.1021/ja902573e	journal	November 2009
Evolution of Fragments Formed at the Rupture of a Knotted Alkane Molecule Saitta, A. Marco; Klein, Michael L. Journal of the American Chemical Society, Vol. 121, Issue 50 https://doi.org/10.1021/ja991376j	journal	November 1999
Force-Rate Characterization of Two Spiropyran-Based Molecular Force Probes Gossweiler, Gregory R.; Kouznetsova, Tatiana B.; Craig, Stephen L. Journal of the American Chemical Society, Vol. 137, Issue 19 https://doi.org/10.1021/jacs.5b02492	journal	May 2015
Mechanically Triggered Small Molecule Release from a Masked Furfuryl Carbonate Hu, Xiaoran; Zeng, Tian; Husic, Corey C. Journal of the American Chemical Society, Vol. 141, Issue 38 https://doi.org/10.1021/jacs.9b08663	journal	September 2019
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
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
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
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations Zhang, Luzheng; Zybin, Sergey V.; van Duin, Adri C. T. The Journal of Physical Chemistry A, Vol. 113, Issue 40 https://doi.org/10.1021/jp901353a	journal	October 2009
Knots in Hamilton Cycles Mansfield, Marc L. Macromolecules, Vol. 27, Issue 20 https://doi.org/10.1021/ma00098a057	journal	September 1994
Mechanoactivation of Spiropyran Covalently Linked PMMA: Effect of Temperature, Strain Rate, and Deformation Mode Kim, Jae Woo; Jung, Yukyung; Coates, Geoffrey W. Macromolecules, Vol. 48, Issue 5 https://doi.org/10.1021/ma502555d	journal	February 2015
Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study Paulsson, Magnus; Krag, Casper; Frederiksen, Thomas Nano Letters, Vol. 9, Issue 1 https://doi.org/10.1021/nl802643h	journal	January 2009
Influence of a knot on the strength of a polymer strand Saitta, A. Marco; Soper, Paul D.; Wasserman, E. Nature, Vol. 399, Issue 6731 https://doi.org/10.1038/19935	journal	May 1999
Force-induced activation of covalent bonds in mechanoresponsive polymeric materials Davis, Douglas A.; Hamilton, Andrew; Yang, Jinglei Nature, Vol. 459, Issue 7243 https://doi.org/10.1038/nature07970	journal	May 2009
Mechanically induced chemiluminescence from polymers incorporating a 1,2-dioxetane unit in the main chain Chen, Yulan; Spiering, A. J. H.; Karthikeyan, S. Nature Chemistry, Vol. 4, Issue 7 https://doi.org/10.1038/nchem.1358	journal	June 2012
Activating catalysts with mechanical force Piermattei, Alessio; Karthikeyan, S.; Sijbesma, Rint P. Nature Chemistry, Vol. 1, Issue 2 https://doi.org/10.1038/nchem.167	journal	April 2009
Mechanochemical strengthening of a synthetic polymer in response to typically destructive shear forces Ramirez, Ashley L. Black; Kean, Zachary S.; Orlicki, Joshua A. Nature Chemistry, Vol. 5, Issue 9 https://doi.org/10.1038/nchem.1720	journal	August 2013
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
Shock synthesis of amino acids from impacting cometary and icy planet surface analogues Martins, Zita; Price, Mark C.; Goldman, Nir Nature Geoscience, Vol. 6, Issue 12 https://doi.org/10.1038/ngeo1930	journal	September 2013
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
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
An engineer's introduction to mechanophores Deneke, Naomi; Rencheck, Mitchell L.; Davis, Chelsea S. Soft Matter, Vol. 16, Issue 27 https://doi.org/10.1039/D0SM00465K	journal	January 2020
Shear activation of mechanophore-crosslinked polymers Kingsbury, Cassandra M.; May, Preston A.; Davis, Douglas A. Journal of Materials Chemistry, Vol. 21, Issue 23 https://doi.org/10.1039/c0jm04015k	journal	January 2011
Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality Park, Sanghyun; Khalili-Araghi, Fatemeh; Tajkhorshid, Emad The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590311	journal	August 2003
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
Calculating potentials of mean force from steered molecular dynamics simulations Park, Sanghyun; Schulten, Klaus The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1651473	journal	April 2004
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations Zybin, Sergey V.; Goddard, William A.; Xu, Peng Applied Physics Letters, Vol. 96, Issue 8 https://doi.org/10.1063/1.3323103	journal	February 2010
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
Deviatoric stress driven transient melting below the glass transition temperature in shocked polymers Macatangay, Jalen; Hamilton, Brenden W.; Strachan, Alejandro Journal of Applied Physics, Vol. 132, Issue 3 https://doi.org/10.1063/5.0095731	journal	July 2022
Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms Hamilton, Brenden W.; Germann, Timothy C. Journal of Applied Physics, Vol. 133, Issue 3 https://doi.org/10.1063/5.0133983	journal	January 2023
Force-dependent chemical kinetics of disulfide bond reduction observed with single-molecule techniques Wiita, A. P.; Ainavarapu, S. R. K.; Huang, H. H. Proceedings of the National Academy of Sciences, Vol. 103, Issue 19 https://doi.org/10.1073/pnas.0511035103	journal	April 2006
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
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
Molecular dynamics simulation of dynamical response of perfect and porous Ni ∕ Al nanolaminates under shock loading Zhao, Shijin; Germann, Timothy C.; Strachan, Alejandro Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevB.76.014103	journal	July 2007
Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations Cawkwell, M. J.; Sewell, Thomas D.; Zheng, Lianqing Physical Review B, Vol. 78, Issue 1 https://doi.org/10.1103/PhysRevB.78.014107	journal	July 2008
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
Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach Jarzynski, C. Physical Review E, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevE.56.5018	journal	November 1997
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
Nonequilibrium Equality for Free Energy Differences Jarzynski, C. Physical Review Letters, Vol. 78, Issue 14 https://doi.org/10.1103/PhysRevLett.78.2690	journal	April 1997
First Principles Calculations of Mechanical Properties of4,4′-Bipyridine Attached to Au Nanowires Vélez, P.; Dassie, S. A.; Leiva, E. P. M. Physical Review Letters, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevLett.95.045503	journal	July 2005
How Strong Is a Covalent Bond? Grandbois, M. Science, Vol. 283, Issue 5408 https://doi.org/10.1126/science.283.5408.1727	journal	March 1999
Models for the specific adhesion of cells to cells Bell, G. Science, Vol. 200, Issue 4342 https://doi.org/10.1126/science.347575	journal	May 1978
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

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