{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T22:21:28Z","timestamp":1788474088328,"version":"build-2803163510"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"29","license":[{"start":{"date-parts":[[2020,7,17]],"date-time":"2020-07-17T00:00:00Z","timestamp":1594944000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,7,28]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The physical and chemical properties of typical nitrate energetic materials under hydrostatic compression and uniaxial compression were studied using the ReaxFF\/lg force field combined with the molecular dynamics simulation method. Under hydrostatic compression, the P\u2013V curve and the bulk modulus (B0) obtained using the VFRS equation of state show that the compressibility of the three crystals is nitroglycerine (NG) &amp;gt; erythritol tetranitrate (ETN) &amp;gt; 2,3-bis-hydroxymethyl-2,3-dinitro-1,4-butanediol tetranitrate (NEST-1). The a- and c-axis of ETN are easy to compress under the action of hydrostatic pressure, but the b-axis is not easy to compress. The b-axis of NEST-1 is the most compressible, while the a- and c-axis can be compressed slightly when the initial pressure increases and then remains unchanged afterward. The a-, b-, and c-axes of NG all have similar compressibilities. By analyzing the change trend of the main bond lengths of the crystals, it can be seen that the most stable of the three crystals is the N\u2013O bond and the largest change is in the O\u2013NO2 bond. The stability of the C\u2013O bond shows that the NO3 produced by nitrates is not from the C\u2013O bond fracture. Under uniaxial compression, the stress tensor component, the average principal stress, and the hydrostatic pressure have similar trends and amplitudes, indicating that the anisotropy behaviors of the three crystals ETN, NEST-1, and NG are weak. There is no significant correlation between maximum shear stress and sensitivity. The maximum shear stresses \u03c4xyand \u03c4yz of the ETN in the [010] direction are 1.5 GPa higher than \u03c4xz. However, the maximum shear stress of NG shows irregularity in different compression directions, indicating that there is no obvious correlation between the maximum shear stress and sensitivity.<\/jats:p>","DOI":"10.1021\/acsomega.0c02829","type":"journal-article","created":{"date-parts":[[2020,7,17]],"date-time":"2020-07-17T16:23:10Z","timestamp":1595002990000},"page":"18535-18543","source":"Crossref","is-referenced-by-count":2,"title":["ReaxFF Molecular Dynamics Simulation of Hydrostatic\nand Uniaxial Compression of Nitrate Energetic Materials"],"prefix":"10.1021","volume":"5","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":"Qikai","family":"Li","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8275-7407","authenticated-orcid":true,"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":[[2020,7,17]]},"reference":[{"key":"2026090317512934600_cit1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1831277","article-title":"Thermal decomposition\nof RDX from reactive molecular\ndynamics","volume":"122","author":"Strachan","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026090317512934600_cit2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1724820","article-title":"Early chemistry in hot and dense nitromethane: Molecular dynamics\nsimulations","volume":"120","author":"Riad Manaa","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026090317512934600_cit3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.105.188302","article-title":"Thermal decomposition of the solid phase of nitromethane:\nAb initio molecular dynamics simulations","volume":"105","author":"Chang","year":"2010","journal-title":"Phys.\nRev. Lett."},{"key":"2026090317512934600_cit4","doi-asserted-by":"publisher","first-page":"4899","DOI":"10.1021\/acs.jpcc.7b00698","article-title":"Initial decay mechanism of the heated\nCL-20\/HMX cocrystal: A case of the cocrystal mediating the thermal\nstability of the two pure components","volume":"121","author":"Xue","year":"2017","journal-title":"J. Phys.\nChem. C"},{"key":"2026090317512934600_cit5","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":"2026090317512934600_cit6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.99.148303","article-title":"Dynamic transition\nin the structure of an energetic crystal during chemical reactions\nat shock front prior to detonation","volume":"99","author":"Nomura","year":"2007","journal-title":"Phys. Rev.\nLett."},{"key":"2026090317512934600_cit7","doi-asserted-by":"publisher","DOI":"10.1063\/1.5005804","article-title":"Shock response\nof 1,3,5-trinitroperhydro-1,3,5-triazine\n(RDX): The C-N bond scission studied by molecular dynamics simulations","volume":"122","author":"Yuan","year":"2017","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit8","doi-asserted-by":"publisher","first-page":"557","DOI":"10.1016\/j.apsusc.2007.06.053","article-title":"Femtosecond\nlaser-induced fragmentation\nand cluster formation studies of solid phase trinitrotoluene using\ntime-of-flight mass spectrometry","volume":"254","author":"McEnnis","year":"2007","journal-title":"Appl. Surf.\nSci."},{"key":"2026090317512934600_cit9","doi-asserted-by":"publisher","DOI":"10.1063\/1.2909271","article-title":"Modeling\nof high energy laser ignition\nof energetic materials","volume":"103","author":"Lee","year":"2008","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit10","doi-asserted-by":"publisher","first-page":"24482","DOI":"10.1021\/jp308633y","article-title":"Understanding\nlimits of the thermal mechanism of laser initiation of energetic materials","volume":"116","author":"Aluker","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"2026090317512934600_cit11","doi-asserted-by":"publisher","first-page":"698","DOI":"10.1107\/S0365110X6300178X","article-title":"Bond lengths\nand angles in pentaerythritol tetranitrate","volume":"16","author":"Trotter","year":"1963","journal-title":"Acta Crystallogr."},{"key":"2026090317512934600_cit12","doi-asserted-by":"publisher","first-page":"859","DOI":"10.1063\/1.94951","article-title":"Effect\nof crystal orientation on shock initiation sensitivity of pentaerythritol\ntetranitrate explosive","volume":"44","author":"Dick","year":"1984","journal-title":"Appl. Phys. Lett."},{"key":"2026090317512934600_cit13","doi-asserted-by":"publisher","first-page":"3572","DOI":"10.1063\/1.349253","article-title":"Shock response of pentaerythritol tetranitrate single\ncrystals","volume":"70","author":"Dick","year":"1991","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit14","doi-asserted-by":"publisher","first-page":"2726","DOI":"10.1063\/1.357576","article-title":"Molecular mechanics modeling of shear and the crystal\norientation dependence of the elastic precursor shock strength in\npentaerythritol tetranitrate","volume":"76","author":"Dick","year":"1994","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit15","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1063\/1.364201","article-title":"Anomalous\nshock initiation of detonation in pentaerythritol tetranitrate crystals","volume":"81","author":"Dick","year":"1997","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit16","doi-asserted-by":"publisher","first-page":"70","DOI":"10.1063\/1.373626","article-title":"Anisotropic shock\nsensitivity and detonation temperature\nof pentaerythritol tetranitrate single crystal","volume":"88","author":"Yoo","year":"2000","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit17","doi-asserted-by":"publisher","first-page":"374","DOI":"10.1063\/1.1757026","article-title":"Elastic-plastic\nwave profiles in cyclotetramethylene tetranitramine crystals","volume":"96","author":"Dick","year":"2004","journal-title":"J. Appl. Phys."},{"key":"2026090317512934600_cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.1828602","article-title":"Analysis\nof wave profiles for single-crystal\ncyclotetramethylene tetranitramine","volume":"97","author":"Menikoff","year":"2005","journal-title":"J. Appl.\nPhys."},{"key":"2026090317512934600_cit19","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1016\/j.jhazmat.2007.10.039","article-title":"Advances\nin science and technology of modern energetic materials: An overview","volume":"151","author":"Badgujar","year":"2008","journal-title":"J. Hazard. Mater."},{"key":"2026090317512934600_cit20","doi-asserted-by":"publisher","first-page":"6908","DOI":"10.1021\/ja071299p","article-title":"The sila-explosives\nSi(CH2N3)4 and Si(CH2ONO2)4: Silicon analogues of the common explosives\npentaerythrityl tetraazide, C(CH2N3)4, and pentaerythritol tetranitrate, C(CH2ONO2)4","volume":"129","author":"Klapo\u0308tke","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"2026090317512934600_cit21","doi-asserted-by":"publisher","first-page":"24481","DOI":"10.1021\/acs.jpcc.8b08305","article-title":"Influence of silicon\non the detonation performance of energetic materials from first-principles\nmolecular dynamics simulations","volume":"122","author":"Guo","year":"2018","journal-title":"J. Phys. Chem.\nC"},{"key":"2026090317512934600_cit22","doi-asserted-by":"publisher","first-page":"26551","DOI":"10.1021\/jp404753v","article-title":"Highly shocked polymer\nbonded explosives at a nonplanar\ninterface: Hot\u2013spot formation leading to detonation","volume":"117","author":"An","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"2026090317512934600_cit23","doi-asserted-by":"publisher","first-page":"23779","DOI":"10.1039\/C4CP03781B","article-title":"ReaxFF reactive\nmolecular dynamics on silicon pentaerythritol\ntetranitrate crystal validates the mechanism for the colossal sensitivity","volume":"16","author":"Zhou","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090317512934600_cit24","doi-asserted-by":"publisher","first-page":"7490","DOI":"10.1021\/ja809725p","article-title":"Explanation\nof the colossal detonation\nsensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive","volume":"131","author":"Liu","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"2026090317512934600_cit25","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1002\/prep.201600032","article-title":"A comparison\nof the structure, synthesis, and properities of insensitive energetic\ncompounds","volume":"41","author":"Pagoria","year":"2016","journal-title":"Propellants, Explos., Pyrotech."},{"key":"2026090317512934600_cit26","doi-asserted-by":"publisher","first-page":"414","DOI":"10.1002\/prep.201500349","article-title":"High performance, low sensitivity:\nconflicting or compatible?","volume":"41","author":"Politzer","year":"2016","journal-title":"Propellants, Explos.,\nPyrotech."},{"key":"2026090317512934600_cit27","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1002\/prep.19790040204","article-title":"The relationship\nof impact sensitivity with structure\nof organic high explosives. II. polynitroaromatic explosives","volume":"4","author":"Kamlet","year":"1979","journal-title":"Propellants, Explos., Pyrotech."},{"key":"2026090317512934600_cit28","doi-asserted-by":"publisher","first-page":"426","DOI":"10.1002\/prep.201500351","article-title":"Sensitivity and performance of energetic\nmaterials","volume":"41","author":"Zeman","year":"2016","journal-title":"Propellants, Explos., Pyrotech."},{"key":"2026090317512934600_cit29","doi-asserted-by":"publisher","first-page":"6154","DOI":"10.1021\/cg501362b","article-title":"Crystal\nstructure, packing analysis, and structural-sensitivity correlations\nof erythritol tetranitrate","volume":"14","author":"Manner","year":"2014","journal-title":"Cryst. Growth Des."},{"key":"2026090317512934600_cit30","doi-asserted-by":"publisher","first-page":"8431","DOI":"10.1002\/ange.200803648","article-title":"Synthesis of an energetic\nnitrate ester","volume":"120","author":"Chavez","year":"2008","journal-title":"Angew. Chem."},{"key":"2026090317512934600_cit31","doi-asserted-by":"publisher","first-page":"2096","DOI":"10.1107\/S0108270184010775","article-title":"Structure of 1,2,3-propanetriol trinitrate\n(\u03b2 modification), C3H5N3O9","volume":"C40","author":"Espenbetov","year":"1984","journal-title":"Acta Crystallogr. C"},{"key":"2026090317512934600_cit32","doi-asserted-by":"publisher","first-page":"759","DOI":"10.1111\/1556-4029.13078","article-title":"Analytical\nCharacterization of Erythritol Tetranitrate, an Improvised Explosive","volume":"61","author":"Matya\u0301s\u030c","year":"2016","journal-title":"J. Forensic Sci."},{"key":"2026090317512934600_cit33","doi-asserted-by":"publisher","first-page":"24","DOI":"10.1002\/prep.201100059","article-title":"Characterization\nand analysis of tetranitrate esters","volume":"37","author":"Oxley","year":"2012","journal-title":"Propellants,\nExplos., Pyrotech."},{"key":"2026090317512934600_cit34","doi-asserted-by":"publisher","first-page":"185","DOI":"10.1002\/prep.201400291","article-title":"Characterization\nof erythritol tetranitrate\nphysical properties","volume":"40","author":"Matya\u0301s\u030c","year":"2015","journal-title":"Propellants, Explos., Pyrotech."},{"key":"2026090317512934600_cit35","doi-asserted-by":"publisher","first-page":"16137","DOI":"10.1021\/acs.jpcc.7b04667","article-title":"Eutectics of erythritol\ntetranitrate","volume":"121","author":"Oxley","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"2026090317512934600_cit36","doi-asserted-by":"publisher","first-page":"28886","DOI":"10.1021\/acs.jpcc.6b11543","article-title":"Effects of nanoscale\nheterogeneities\non the reactivity of shocked erythritol tetranitrate","volume":"120","author":"Furman","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"2026090317512934600_cit37","doi-asserted-by":"publisher","first-page":"16145","DOI":"10.1021\/acs.jpcc.7b04668","article-title":"Thermal decomposition\nof erythritol tetranitrate: A joint experimental and computational\nstudy","volume":"121","author":"Oxley","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"2026090317512934600_cit38","doi-asserted-by":"publisher","first-page":"346","DOI":"10.1021\/jz900026j","article-title":"Prediction\nof isothermal\nequation of state of an explosive nitrate ester by van der Waals density\nfunctional theory","volume":"1","author":"Landerville","year":"2010","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090317512934600_cit39","doi-asserted-by":"publisher","first-page":"999","DOI":"10.1021\/j100700a007","article-title":"The kinetics and mechanism of the thermal decomposition\nof nitroglycerin","volume":"74","author":"Waring","year":"1970","journal-title":"J. Phys. Chem. A"},{"key":"2026090317512934600_cit40","doi-asserted-by":"publisher","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF: A reactive force field for hydrocarbons","volume":"105","author":"Van Duin","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"2026090317512934600_cit41","doi-asserted-by":"publisher","first-page":"8031","DOI":"10.1021\/acsomega.9b00589","article-title":"Shock-induced hot spot\nformation and spalling in 1,3,5-trinitroperhydro-1,3,5-triazine containing\na cube Void","volume":"4","author":"Zhang","year":"2019","journal-title":"ACS Omega"},{"key":"2026090317512934600_cit42","doi-asserted-by":"publisher","first-page":"556","DOI":"10.6023\/A18040153","article-title":"Carbon-rich\nclusters\nand graphite-like structure formation during early detonation of 2,4,6-Trinitrotoluene\n(TNT) via molecular dynamics simulation","volume":"76","author":"Zhang","year":"2018","journal-title":"Acta\nChim. Sin."},{"key":"2026090317512934600_cit43","doi-asserted-by":"publisher","first-page":"11016","DOI":"10.1021\/jp201599t","article-title":"ReaxFF\u2013lg: Correction of the ReaxFF reactive\nforce field for London dispersion, with applications to the equations\nof state for energetic materials","volume":"115","author":"Liu","year":"2011","journal-title":"J. Phys. Chem.\nA"},{"key":"2026090317512934600_cit44","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":"2001","journal-title":"J. Phys. Chem. Solids"},{"key":"2026090317512934600_cit45","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1006\/jcph.1995.1039","article-title":"Fast parallel\nalgorithms for short\u2013range molecular dynamics","volume":"117","author":"Plimpton","year":"1995","journal-title":"J. Comput. Phys."},{"key":"2026090317512934600_cit46","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":"2026090317512934600_cit47","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.77.094107","article-title":"First-principles\ninvestigation of anisotropic constitutive relationships in pentaerythritol\ntetranitrate","volume":"77","author":"Conroy","year":"2008","journal-title":"Phys. Rev. B"},{"key":"2026090317512934600_cit48","doi-asserted-by":"publisher","first-page":"3710","DOI":"10.1021\/acs.jpca.6b03335","article-title":"Hydrostatic\npressure effects on structural\nand electronic properties of ETN and PETN from first\u2013principles\ncalculations","volume":"120","author":"Fedorov","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"2026090317512934600_cit49","doi-asserted-by":"publisher","first-page":"442","DOI":"10.1016\/j.physleta.2004.04.053","article-title":"Calculation of bulk modulus for highly anisotropic\nmaterials","volume":"326","author":"Kim","year":"2004","journal-title":"Phys. Lett. A"},{"key":"2026090317512934600_cit50","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.69.035116","article-title":"All-electron\ndensity-functional studies\nof hydrostatic compression of pentaerythritol tetranitrate C(CH2ONO2)4","volume":"769","author":"Gan","year":"2004","journal-title":"Phys.\nRev. B"},{"key":"2026090317512934600_cit51","doi-asserted-by":"publisher","first-page":"1945","DOI":"10.1103\/PhysRevB.35.1945","article-title":"Temperature effects\non the universal equation of state of solids","volume":"35","author":"Vinet","year":"1987","journal-title":"Phys. Rev. B"},{"key":"2026090317512934600_cit52","doi-asserted-by":"publisher","first-page":"4480","DOI":"10.1063\/1.430355","article-title":"The isothermal\nlinear and volume\ncompression of pentaerythritol tetranitrate (PETN) to 10 GPa (100\nkbar) and the calculated shock compression","volume":"62","author":"Olinger","year":"1975","journal-title":"J. Chem. Phys."},{"key":"2026090317512934600_cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.3526754","article-title":"Equations of state for energetic\nmaterials from density\nfunctional theory with van der Waals, thermal, and zero-point energy\ncorrections","volume":"97","author":"Landerville","year":"2010","journal-title":"Appl. Phys. Lett."},{"key":"2026090317512934600_cit54","doi-asserted-by":"publisher","first-page":"121","DOI":"10.1080\/08957950108201010","article-title":"Fitting forms for isothermal data","volume":"21","author":"Menikoff","year":"2001","journal-title":"High Press. Res."},{"key":"2026090317512934600_cit55","doi-asserted-by":"publisher","first-page":"3955","DOI":"10.1021\/j100163a013","article-title":"Thermal\ndecomposition of nitrate\nesters","volume":"95","author":"Hiskey","year":"1991","journal-title":"J. Phys. Chem. B"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.0c02829","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/5\/29\/18535\/68310208\/acsomega.0c02829.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/5\/29\/18535\/68310208\/acsomega.0c02829.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T21:51:33Z","timestamp":1788472293000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/5\/29\/18535\/800522\/ReaxFF-Molecular-Dynamics-Simulation-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,7,17]]},"references-count":55,"journal-issue":{"issue":"29","published-online":{"date-parts":[[2020,7,17]]},"published-print":{"date-parts":[[2020,7,28]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.0c02829","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,7,17]]}}}