{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T00:08:56Z","timestamp":1793146136719,"version":"4.5.0"},"reference-count":47,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2018,10,1]],"date-time":"2018-10-01T00:00:00Z","timestamp":1538352000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2018,10,1]],"date-time":"2018-10-01T00:00:00Z","timestamp":1538352000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U1530104"],"award-info":[{"award-number":["U1530104"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002851","name":"China Academy of Engineering Physics","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002851","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100013287","name":"Science Challenging Program","doi-asserted-by":"crossref","award":["TZ2016001"],"award-info":[{"award-number":["TZ2016001"]}],"id":[{"id":"10.13039\/501100013287","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21773119"],"award-info":[{"award-number":["21773119"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2018,10]]},"DOI":"10.1016\/j.jmgm.2018.08.003","type":"journal-article","created":{"date-parts":[[2018,8,4]],"date-time":"2018-08-04T13:55:29Z","timestamp":1533390929000},"page":"68-74","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":6,"special_numbering":"C","title":["Adiabatic and constant volume decomposition process of condensed phase \u03b4-1,3,5,7-tetranitro-1,3,5,7-tetrazocane at high temperatures: Quantum molecular dynamics simulations"],"prefix":"10.1016","volume":"85","author":[{"given":"Dong","family":"Xiang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weihua","family":"Zhu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2018.08.003_bib1","doi-asserted-by":"crossref","first-page":"11005","DOI":"10.1021\/jp804765m","article-title":"Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20","volume":"112","author":"Isayev","year":"2008","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib2","doi-asserted-by":"crossref","first-page":"11815","DOI":"10.1021\/ja3044695","article-title":"Rapid materials degradation induced by surfaces and voids: ab initio modeling of \u03b2-octatetramethylene tetranitramine","volume":"134","author":"Sharia","year":"2012","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2018.08.003_bib3","article-title":"Initial chemical events in shocked octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine: a new initiation decomposition mechanism","volume":"136","author":"Zhu","year":"2012","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib4","doi-asserted-by":"crossref","first-page":"18144","DOI":"10.1021\/jp407754q","article-title":"Thermal decomposition mechanisms of nitroesters: ab initio modeling of pentaerythritol tetranitrate","volume":"117","author":"Tsyshevsky","year":"2013","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib5","doi-asserted-by":"crossref","first-page":"21620","DOI":"10.1039\/C4CP02579B","article-title":"An ab initio molecular dynamics study of thermal decomposition of 3, 6-di (azido)-1, 2, 4, 5-tetrazine","volume":"16","author":"Wu","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib6","doi-asserted-by":"crossref","first-page":"22823","DOI":"10.1039\/C5CP03257A","article-title":"How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decompositions in nitramine explosive HMX?","volume":"17","author":"Wu","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib7","doi-asserted-by":"crossref","first-page":"21620","DOI":"10.1039\/C4CP02579B","article-title":"An ab initio molecular dynamics study of thermal decomposition of 3, 6-di (azido)-1, 2, 4, 5-tetrazine","volume":"16","author":"Wu","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib8","doi-asserted-by":"crossref","first-page":"16500","DOI":"10.1021\/acs.jpcc.5b05041","article-title":"Decomposition of a 1, 3,5-triamino-2, 4, 6-trinitrobenzene crystal at decomposition temperature coupled with different pressures: an ab initio molecular dynamics study","volume":"119","author":"Wu","year":"2015","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib9","doi-asserted-by":"crossref","first-page":"8347","DOI":"10.1039\/C6RA27255J","article-title":"Thermal decomposition of isolated and crystal 4, 10-dinitro-2, 6, 8, 12-tetraoxa-4, 10-diazaisowurtzitane according to ab initio molecular dynamics simulations","volume":"7","author":"Xiang","year":"2017","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2018.08.003_bib10","doi-asserted-by":"crossref","first-page":"188302","DOI":"10.1103\/PhysRevLett.105.188302","article-title":"Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations","volume":"105","author":"Chang","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2018.08.003_bib11","doi-asserted-by":"crossref","first-page":"4192","DOI":"10.1021\/ja410020f","article-title":"Decomposition of condensed phase energetic materials: interplay between uni-and bimolecular mechanisms","volume":"136","author":"Furman","year":"2014","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2018.08.003_bib12","doi-asserted-by":"crossref","first-page":"204103","DOI":"10.1063\/1.4902128","article-title":"Multistage reaction pathways in detonating high explosives","volume":"105","author":"Li","year":"2014","journal-title":"Appl. Phys. Lett."},{"key":"10.1016\/j.jmgm.2018.08.003_bib13","doi-asserted-by":"crossref","first-page":"1160","DOI":"10.1021\/acs.jpca.5b10782","article-title":"Directly insight into the inter-and intramolecular interactions of CL-20\/TNT energetic cocrystal through the theoretical simulations of THz spectroscopy","volume":"120","author":"Shi","year":"2016","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib14","doi-asserted-by":"crossref","first-page":"2196","DOI":"10.1021\/jp510951s","article-title":"Anisotropic impact sensitivity and shock induced plasticity of TKX-50 (dihydroxylammonium 5, 5\u2032-bis (tetrazole)-1, 1\u2032-diolate) single crystals: from large-scale molecular dynamics simulations","volume":"119","author":"An","year":"2015","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib15","doi-asserted-by":"crossref","first-page":"4073","DOI":"10.1021\/jp509144v","article-title":"Systematic study of the reaction kinetics for HMX","volume":"119","author":"Long","year":"2015","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib16","doi-asserted-by":"crossref","first-page":"2290","DOI":"10.1021\/jp510328d","article-title":"Initial decomposition reactions of bicyclo-HMX [BCHMX or cis-1, 3, 4, 6-tetranitrooctahydroimidazo-[4, 5-d] imidazole] from quantum molecular dynamics simulations","volume":"119","author":"Ye","year":"2015","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib17","doi-asserted-by":"crossref","first-page":"064501","DOI":"10.1063\/1.4941332","article-title":"Characteristics of energy exchange between inter-and intramolecular degrees of freedom in crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals","volume":"144","author":"Kroonblawd","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib18","doi-asserted-by":"crossref","first-page":"13696","DOI":"10.1021\/jp309120t","article-title":"Initial decomposition of the condensed-phase \u03b2-HMX under shock waves: molecular dynamics simulations","volume":"116","author":"Ge","year":"2012","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib19","doi-asserted-by":"crossref","first-page":"27175","DOI":"10.1021\/jp509582x","article-title":"Initial steps of thermal decomposition of dihydroxylammonium 5, 5\u2032-bistetrazole-1, 1\u2032-diolate crystals from quantum mechanics","volume":"118","author":"An","year":"2014","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib20","doi-asserted-by":"crossref","first-page":"8691","DOI":"10.1021\/jp502432g","article-title":"Anisotropic responses and initial decomposition of condensed-phase \u03b2-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique","volume":"118","author":"Ge","year":"2014","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib21","doi-asserted-by":"crossref","first-page":"10673","DOI":"10.1021\/acs.jpcb.5b05081","article-title":"Dynamic responses and initial decomposition under shock loading: a DFTB calculation combined with MSST method for \u03b2-HMX with molecular vacancy","volume":"119","author":"He","year":"2015","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib22","doi-asserted-by":"crossref","first-page":"21169","DOI":"10.1021\/acs.jpcc.6b05228","article-title":"Early decay mechanism of shocked \u03b5-CL-20: a molecular dynamics simulation study","volume":"120","author":"Xue","year":"2016","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib23","doi-asserted-by":"crossref","first-page":"27182","DOI":"10.1021\/acs.jpcc.6b09795","article-title":"Surface-induced energetics, electronic structure, and vibrational properties of \u03b2-HMX nanoparticles: a computational study","volume":"120","author":"Liu","year":"2016","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib24","doi-asserted-by":"crossref","first-page":"7728","DOI":"10.1021\/acs.jpcc.7b01136","article-title":"Decomposition mechanisms of \u03b1-octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine nanoparticles at high temperatures","volume":"121","author":"Liu","year":"2017","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib25","doi-asserted-by":"crossref","first-page":"1376","DOI":"10.1021\/j100448a018","article-title":"Analysis of intra-and intermolecular interactions relating to the thermophysical behavior of. alpha.-,. beta.-, and. delta.-octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetraazocine","volume":"84","author":"Brill","year":"1980","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib26","doi-asserted-by":"crossref","first-page":"730","DOI":"10.1021\/jz302166p","article-title":"Surface-accelerated decomposition of \u03b4-HMX","volume":"4","author":"Sharia","year":"2013","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"10.1016\/j.jmgm.2018.08.003_bib27","doi-asserted-by":"crossref","first-page":"12677","DOI":"10.1021\/jp202733d","article-title":"Modeling thermal decomposition mechanisms in gaseous and crystalline molecular materials: application to \u03b2-HMX","volume":"115","author":"Sharia","year":"2011","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib28","series-title":"High-pressure Studies of Energetic Materials","first-page":"447","author":"Pulham","year":"2010"},{"key":"10.1016\/j.jmgm.2018.08.003_bib29","doi-asserted-by":"crossref","first-page":"13289","DOI":"10.1021\/ja506297e","article-title":"Effect of polar surfaces on decomposition of molecular materials","volume":"136","author":"Kuklja","year":"2014","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2018.08.003_bib30","doi-asserted-by":"crossref","first-page":"1082","DOI":"10.1021\/jp9090969","article-title":"First-principles study of high-pressure behavior of solid \u03b2-HMX","volume":"114","author":"Cui","year":"2010","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib31","first-page":"19972","article-title":"Structures, mechanical properties, equations of state, and electronic properties of \u03b2-HMX under hydrostatic pressures: a DFT-D2 study","volume":"16","author":"Peng","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib32","doi-asserted-by":"crossref","first-page":"11815","DOI":"10.1021\/jp301723j","article-title":"Surface-enhanced decomposition kinetics of molecular materials illustrated with cyclotetramethylene-tetranitramine","volume":"116","author":"Sharia","year":"2012","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2018.08.003_bib33","doi-asserted-by":"crossref","first-page":"7260","DOI":"10.1103\/PhysRevB.58.7260","article-title":"Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties","volume":"58","author":"Elstner","year":"1998","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib34","doi-asserted-by":"crossref","first-page":"5609","DOI":"10.1021\/jp069056r","article-title":"Tight-binding density functional theory: an approximate Kohn\u2212Sham DFT scheme","volume":"111","author":"Seifert","year":"2007","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib35","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1103\/PhysRevB.43.1993","article-title":"Efficient pseudopotentials for plane-wave calculations","volume":"43","author":"Troullier","year":"1991","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2018.08.003_bib36","series-title":"Gaussian09 R a. 1","author":"Frisch","year":"2009"},{"key":"10.1016\/j.jmgm.2018.08.003_bib37","doi-asserted-by":"crossref","first-page":"588","DOI":"10.1016\/S0009-2614(03)00309-9","article-title":"Energetics of intermolecular HONO formation in condensed-phase octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX)","volume":"371","author":"Lewis","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2018.08.003_bib38","doi-asserted-by":"crossref","first-page":"098301","DOI":"10.1103\/PhysRevLett.91.098301","article-title":"Shock waves in high-energy materials: the initial chemical events in nitramine RDX","volume":"91","author":"Strachan","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2018.08.003_bib39","first-page":"377","article-title":"Condensed phase chemistry of explosives and propellants at high temperature: HMX, RDX and BAMO","volume":"339","author":"Brill","year":"1992","journal-title":"Philos. Trans. R. Soc. A"},{"key":"10.1016\/j.jmgm.2018.08.003_bib40","doi-asserted-by":"crossref","first-page":"406","DOI":"10.1016\/S0010-2180(98)00009-1","article-title":"An eigenvalue method for computing the burning rates of HMX propellants","volume":"115","author":"Prasad","year":"1998","journal-title":"Combust. Flame"},{"key":"10.1016\/j.jmgm.2018.08.003_bib41","doi-asserted-by":"crossref","first-page":"801","DOI":"10.1063\/1.454158","article-title":"Infrared multiphoton dissociation of RDX in a molecular beam","volume":"88","author":"Zhao","year":"1988","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.08.003_bib42","series-title":"Chemical-decomposition Models for the thermal Explosion of Confined HMX, TATB, RDX, and TNT Explosives","author":"Mcguire","year":"1981"},{"key":"10.1016\/j.jmgm.2018.08.003_bib43","doi-asserted-by":"crossref","first-page":"34454","DOI":"10.1039\/C4RA04981K","article-title":"Catalytic behavior of hydrogen radicals in the thermal decomposition of crystalline furoxan: DFT-based molecular dynamics simulations","volume":"4","author":"Wu","year":"2014","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2018.08.003_bib44","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1038\/nchem.130","article-title":"Catalytic behaviour of dense hot water","volume":"1","author":"Wu","year":"2009","journal-title":"Nat. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib45","doi-asserted-by":"crossref","first-page":"11074","DOI":"10.1021\/jp072121s","article-title":"Mechanism of thermal unimolecular decomposition of TNT (2, 4, 6-trinitrotoluene): a DFT study","volume":"111","author":"Cohen","year":"2007","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.08.003_bib46","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/j.combustflame.2004.01.002","article-title":"Thermal decomposition models for HMX-based plastic bonded explosives","volume":"137","author":"Tarver","year":"2004","journal-title":"Combust. Flame"},{"key":"10.1016\/j.jmgm.2018.08.003_bib47","series-title":"Last Explosive Property Data","author":"Mader","year":"1980"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326318302699?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326318302699?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:58:53Z","timestamp":1761080333000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326318302699"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,10]]},"references-count":47,"alternative-id":["S1093326318302699"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2018.08.003","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2018,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Adiabatic and constant volume decomposition process of condensed phase \u03b4-1,3,5,7-tetranitro-1,3,5,7-tetrazocane at high temperatures: Quantum molecular dynamics simulations","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2018.08.003","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2018 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}