{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T09:12:44Z","timestamp":1788513164644,"version":"build-2803163510"},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2019,5,2]],"date-time":"2019-05-02T00:00:00Z","timestamp":1556755200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"name":"Advanced Research Fund in 13th Five-Year","award":["6140656020204"],"award-info":[{"award-number":["6140656020204"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2019,5,31]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The initial reaction mechanism of energetic materials under impact loading and the role of crystal properties in impact initiation and sensitivity are still unclear. In this paper, we report reactive molecular dynamics simulations of shock initiation of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) crystals containing a cube void. Shock-induced void collapse, hot spots formation and growth, as well as spalling are revealed to be dependent on the shock velocity. The void collapse times are 1.5 and 0.7 ps, for the shock velocity of 2 and 4 km\u00b7s\u20131, respectively. Results indicate that the initial hot spot formation consists of two steps: one is the temperature rise caused by local plastic deformation and the other is the temperature increase resulting from the collision of upstream and downstream particles during the void collapse. Whether hot spots will continue to grow or quench depends on sensitive balance between energy release caused by local physical and chemical reactions and various heat dissipation mechanisms. In our simulations, hot spot would grow for Up = 4 km\u00b7s\u20131; hot spot is weak to some extent for Up = 2 km\u00b7s\u20131. The tensile wave reflected by the shock wave after reaching the free surface causes the spalling, which depends on the initial shock velocity. Typical spalling occurs for the shock velocity 2 km\u00b7s\u20131, while the tensile wave induces the microsplit region in RDX crystals in the case of Up = 4 km\u00b7s\u20131. Chemical reactions are studied for Rankine\u2013Hugoniot shock pressures Ps = 14.4, 57.8 GPa. For the weak shock, there is almost no decomposition reaction of the RDX molecules near the spalling region. On the contrary, there are large number of small molecule products, such as H2O, CO2, NO2, and so forth, around the microsplit regions for the strong shock. The ruptures of N\u2013NO2 bond are the main initial reaction mechanisms for the shocked RDX crystal and are not affected by shock strength, while the microsplit slows down the decomposition rate of RDX. The work in this paper can shed light on a thorough understanding of thermal ignition, hot spot growth, and other physical and chemical phenomena of energetic materials containing voids under impact loading.<\/jats:p>","DOI":"10.1021\/acsomega.9b00589","type":"journal-article","created":{"date-parts":[[2019,5,2]],"date-time":"2019-05-02T09:37:20Z","timestamp":1556789840000},"page":"8031-8038","source":"Crossref","is-referenced-by-count":17,"title":["Shock-Induced Hot Spot Formation and Spalling in 1,3,5-trinitroperhydro-1,3,5-triazine\nContaining a Cube Void"],"prefix":"10.1021","volume":"4","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8048-242X","authenticated-orcid":true,"given":"Yaping","family":"Zhang","sequence":"first","affiliation":[{"name":"Beijing Institute of Technology , , ,","place":["Beijing, China, 100081"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hai","family":"Liu","sequence":"additional","affiliation":[{"name":"Beijing Institute of Technology , , ,","place":["Beijing, China, 100081"]},{"name":"China Aerodynamic Research and Development Center , , ,","place":["Mianyang, China, 621000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhen","family":"Yang","sequence":"additional","affiliation":[{"name":"Beijing Institute of Technology , , ,","place":["Beijing, China, 100081"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qikai","family":"Li","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuanhang","family":"He","sequence":"additional","affiliation":[{"name":"Beijing Institute of Technology , , ,","place":["Beijing, China, 100081"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,5,2]]},"reference":[{"key":"2026090322090099100_cit1","doi-asserted-by":"publisher","first-page":"241","DOI":"10.1007\/bf00740454","article-title":"Formation of local\nhot spots during the fracture of thin layers under shock","volume":"8","author":"Afanas\u2019ev","year":"1972","journal-title":"Combust., Explos. Shock Waves"},{"key":"2026090322090099100_cit2","doi-asserted-by":"publisher","first-page":"6984","DOI":"10.1103\/physrevb.24.6984","article-title":"Phonon\ngeneration and energy localization by moving edge dislocations","volume":"24","author":"Coffey","year":"1981","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"2026090322090099100_cit3","doi-asserted-by":"publisher","first-page":"14859","DOI":"10.1103\/physrevb.49.14859","article-title":"Molecular-dynamics\nsimulations of\nvoid collapse in shocked model-molecular solids","volume":"49","author":"Mintmire","year":"1994","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"2026090322090099100_cit4","doi-asserted-by":"publisher","first-page":"14898","DOI":"10.1021\/jp805690w","article-title":"Molecular Simulation of the Influence of Interface\nFaceting on the Shock Sensitivity of a Model Plastic Bonded Explosive","volume":"112","author":"Shi","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"2026090322090099100_cit5","doi-asserted-by":"publisher","first-page":"1348","DOI":"10.1016\/j.engfracmech.2010.02.019","article-title":"Dislocation\nmechanics aspects of energetic material composites","volume":"77","author":"Armstrong","year":"2010","journal-title":"Rev. Adv. Mater. Sci."},{"key":"2026090322090099100_cit6","doi-asserted-by":"publisher","first-page":"489","DOI":"10.1021\/ar00023a002","article-title":"Hot Spot\nIgnition Mechanisms for Explosives","volume":"25","author":"Field","year":"1992","journal-title":"Acc. Chem.\nRes."},{"key":"2026090322090099100_cit7","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1038\/332505a0","article-title":"Gas compression\nand jet formation\nin cavities collapsed by a shock wave","volume":"332","author":"Dear","year":"1988","journal-title":"Nature"},{"key":"2026090322090099100_cit8","first-page":"102","volume-title":"Initiation and Growth\nof Explosions in Liquids and Solids","author":"Bowden","year":"1951"},{"key":"2026090322090099100_cit9","doi-asserted-by":"publisher","first-page":"110","DOI":"10.1038\/physci242110a0","article-title":"High Speed\nPhotography of Electrical Breakdown and Explosion of Silver Azide\nCrystals","volume":"242","author":"Chaudhri","year":"1973","journal-title":"Nature"},{"key":"2026090322090099100_cit10","doi-asserted-by":"publisher","first-page":"285501","DOI":"10.1103\/physrevlett.89.285501","article-title":"Atomistic mechanism\nfor hot spot initiation","volume":"89","author":"Holian","year":"2002","journal-title":"Phys. Rev. Lett."},{"key":"2026090322090099100_cit11","doi-asserted-by":"publisher","first-page":"015503","DOI":"10.1103\/physrevlett.92.015503","article-title":"Spatiotemporal\nBehavior of Void Collapse in Shocked Solids","volume":"92","author":"Hatano","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"2026090322090099100_cit12","doi-asserted-by":"publisher","first-page":"6263","DOI":"10.1021\/jp7119735","article-title":"Jetting and Detonation\nInitiation in Shock Induced\nCollapse of Nanometer-Scale Voids","volume":"112","author":"Shi","year":"2008","journal-title":"J. Phys.\nChem. C"},{"key":"2026090322090099100_cit13","doi-asserted-by":"publisher","first-page":"214108","DOI":"10.1103\/physrevb.82.214108","article-title":"Effects\nof void size, density, and\narrangement on deflagration and detonation sensitivity of a reactive\nempirical bond order high explosive","volume":"82","author":"Herring","year":"2010","journal-title":"Phys. Rev.\nB: Condens. Matter Mater. Phys."},{"key":"2026090322090099100_cit14","doi-asserted-by":"publisher","first-page":"172009","DOI":"10.1088\/1742-6596\/500\/17\/172009","article-title":"Shock-induced hotspot\nformation and chemical reaction\ninitiation in PETN containing a spherical void","volume":"500","author":"Shan","year":"2014","journal-title":"J. Phys.: Conf. Ser."},{"key":"2026090322090099100_cit15","doi-asserted-by":"publisher","first-page":"054308","DOI":"10.1103\/physrevb.94.054308","article-title":"Extended\nasymmetric hot region formation\ndue to shockwave interactions following void collapse in shocked high\nexplosive","volume":"94","author":"Shan","year":"2016","journal-title":"Phys. Rev. B"},{"key":"2026090322090099100_cit16","doi-asserted-by":"publisher","first-page":"175105","DOI":"10.1063\/1.4996385","article-title":"An investigation of the hot spot formation mechanism for energetic\nmaterial","volume":"122","author":"Long","year":"2017","journal-title":"J. Appl. Phys."},{"key":"2026090322090099100_cit17","doi-asserted-by":"publisher","first-page":"17627","DOI":"10.1039\/c6cp02015a","article-title":"Hot spot formation\nand chemical reaction initiation in shocked HMX crystals with nanovoids:\na large-scale reactive molecular dynamics study","volume":"18","author":"Zhou","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090322090099100_cit18","doi-asserted-by":"publisher","first-page":"064112","DOI":"10.1103\/physrevb.76.064112","article-title":"Atomic-level view of inelastic deformation\nin a shock loaded molecular crystal","volume":"76","author":"Jaramillo","year":"2007","journal-title":"Phys. Rev.\nB: Condens. Matter Mater. Phys."},{"key":"2026090322090099100_cit19","doi-asserted-by":"publisher","first-page":"26551","DOI":"10.1021\/jp404753v","article-title":"Highly Shocked Polymer\nBonded Explosives at a Nonplanar\nInterface: Hot-Spot Formation Leading to Detonation","volume":"117","author":"An","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"2026090322090099100_cit20","doi-asserted-by":"publisher","first-page":"220101","DOI":"10.1103\/physrevb.84.220101","article-title":"Elucidation\nof the dynamics for hot-spot\ninitiation at nonuniform interfaces of highly shocked materials","volume":"84","author":"An","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"2026090322090099100_cit21","doi-asserted-by":"publisher","first-page":"423","DOI":"10.1007\/s40870-015-0037-z","article-title":"Molecular Dynamics Simulations of the Collapse of a\nCylindrical Pore in the Energetic Material \u03b1-RDX","volume":"1","author":"Eason","year":"2015","journal-title":"J. Dynamic Behavior Mater."},{"key":"2026090322090099100_cit22","doi-asserted-by":"publisher","first-page":"098301","DOI":"10.1103\/physrevlett.91.098301","article-title":"Shock Waves in\nHigh-Energy Materials: The Initial Chemical\nEvents in Nitramine RDX","volume":"91","author":"Strachan","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2026090322090099100_cit23","doi-asserted-by":"publisher","first-page":"183109","DOI":"10.1063\/1.2804557","article-title":"Reactive nanojets:\nNanostructure-enhanced chemical reactions in a defected energetic\ncrystal","volume":"91","author":"Nomura","year":"2007","journal-title":"Appl. Phys. Lett."},{"key":"2026090322090099100_cit24","doi-asserted-by":"publisher","first-page":"11016","DOI":"10.1021\/jp201599t","article-title":"ReaxFF-lg: Correction of the ReaxFF\nReactive Force Field for London\nDispersion, with Applications to the Equations of State for Energetic\nMaterials","volume":"115","author":"Liu","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026090322090099100_cit25","doi-asserted-by":"publisher","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF:\nA Reactive Force Field for Hydrocarbons","volume":"105","author":"van Duin","year":"2001","journal-title":"J.\nPhys. Chem. A"},{"key":"2026090322090099100_cit26","doi-asserted-by":"publisher","first-page":"612","DOI":"10.6023\/a16030141","article-title":"Thermal Sensitivity\nof CL20\/DNB Co-crystal Research\nvia Molecular Dynamics Simulations","volume":"74","author":"Yang","year":"2016","journal-title":"Acta Chim.\nSin."},{"key":"2026090322090099100_cit27","doi-asserted-by":"publisher","first-page":"24368","DOI":"10.1021\/jp4072795","article-title":"Twin Induced\nSensitivity Enhancement of HMX versus\nShock: A Molecular Reactive Force Field Simulation","volume":"117","author":"Wen","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"2026090322090099100_cit28","doi-asserted-by":"publisher","first-page":"13914","DOI":"10.1039\/c4cp00890a","article-title":"Shock initiated thermal\nand chemical responses of HMX crystal from ReaxFF molecular dynamics\nsimulation","volume":"16","author":"Zhou","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090322090099100_cit29","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1039\/b715677b","article-title":"Explosives\nunder pressure-the crystal structure of \u03b3-RDX as determined\nby high-pressure X-ray and neutron diffraction","volume":"10","author":"Davidson","year":"2008","journal-title":"CrystEngComm"},{"key":"2026090322090099100_cit30","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/s0022-3697(99)00229-2","article-title":"Ab initio simulation\nof defects in energetic materials.\nPart I. Molecular vacancy structure in RDX crystal","volume":"61","author":"Kuklja","year":"2000","journal-title":"J. Phys. Chem. Solids"},{"key":"2026090322090099100_cit31","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1006\/jcph.1995.1039","article-title":"Fast parallel\nalgorithms for short-range molecular dynamics","volume":"117","author":"Plimpton","year":"1995","journal-title":"J. Comput. Phys."},{"key":"2026090322090099100_cit32","doi-asserted-by":"publisher","first-page":"245","DOI":"10.1016\/j.parco.2011.08.005","article-title":"Parallel reactive\nmolecular dynamics: Numerical methods and algorithmic techniques","volume":"38","author":"Aktulga","year":"2012","journal-title":"Parallel Comput."},{"key":"2026090322090099100_cit33","doi-asserted-by":"publisher","first-page":"2226","DOI":"10.1021\/jp206826d","article-title":"Shock-Induced Inelastic\nDeformation in Oriented Crystalline\nPentaerythritol Tetranitrate","volume":"116","author":"Eason","year":"2011","journal-title":"J. Phys. Chem.\nC"},{"key":"2026090322090099100_cit34","volume-title":"Detonation Physic","author":"Zhang","year":"2001"},{"key":"2026090322090099100_cit35","doi-asserted-by":"publisher","first-page":"013502","DOI":"10.1063\/1.3158062","article-title":"Shock-induced spall in solid and\nliquid Cu at extreme strain rates","volume":"106","author":"Luo","year":"2009","journal-title":"J. Appl.\nPhys."},{"key":"2026090322090099100_cit36","doi-asserted-by":"publisher","first-page":"123509","DOI":"10.1063\/1.4821341","article-title":"Molecular dynamics studies of thermal\ndissipation during shock induced spalling","volume":"114","author":"Xiang","year":"2013","journal-title":"J.\nAppl. Phys."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.9b00589","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/4\/5\/8031\/68328210\/acsomega.9b00589.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/4\/5\/8031\/68328210\/acsomega.9b00589.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T08:19:47Z","timestamp":1788509987000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/4\/5\/8031\/1443791\/Shock-Induced-Hot-Spot-Formation-and-Spalling-in-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5,2]]},"references-count":36,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2019,5,2]]},"published-print":{"date-parts":[[2019,5,31]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.9b00589","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,5,2]]}}}