Journal of Molecular Modeling

, 25:287 | Cite as

Molecular dynamics research on effect of doping defects on properties of PETN

  • Chun-bao Qi
  • Tao WangEmail author
  • Shuang Miao
  • Yu-ling Wang
  • Gui-yun Hang
Original Paper


To investigate the effect of doping defects on properties of pentaerythritol tetranitrate (PETN), the “perfect” and doping defective crystal models of PETN containing pentaerythritol (PE), pentaerythritol mononitrate (PEMonoN), pentaerythritol dinitrate (PEDiN), and pentaerythritol trinitrate (PETRIN) were established, respectively. Molecular dynamics (MD) method was applied to perform simulations, and sensitivity, detonation performance, and mechanical properties were calculated and compared. The results indicate that compared with PETN (1 1 0) supercell model, the interaction energy of trigger bond and cohesive energy density of the doped defect models decreased by 2.21~12.43 kJ mol−1 and 0.0219~0.0421 kJ cm−3, respectively, indicating that the sensitivity of defective models increases and the safety decreases. The density, detonation velocity, and detonation pressure of the doped defect model decreased by 0.018~0.061 g cm−3, 77.833~272.809 m s−1, and 0.746~2.544 GPa, respectively, and the oxygen balance is declined, indicating that the energy density of PETN decreased and the power decreased. Doped defects also cause the elastic modulus, bulk modulus, and shear modulus of PETN to decrease by 0.75~2.16 GPa, 0.44~0.89 GPa, and 0.30~0.89 GPa, respectively. The ratio of bulk modulus to shear modulus and Cauchy pressure increased by 0.05~0.28 GPa and 0.09~1.13 GPa, respectively, indicating that the deformation resistance, fracture strength, and hardness of the doped defect model decrease, stiffness decreases, and flexibility and ductility increase.


Pentaerythritol tetranitrate (PETN) Doped defects Sensitivity Detonation performance Mechanical properties Molecular dynamics 



  1. 1.
    Ou YX (2006) Explosives. Beijing Institute of Technology Press, BeijingGoogle Scholar
  2. 2.
    Borne L, Ritter H (2006) HMX as an impurity in RDX particles: effect on the shock sensitivity of formulations based on RDX. Propellants Explos Pyrotech 21:482–489CrossRefGoogle Scholar
  3. 3.
    Tsyshevskiy R, Sharia O, Kuklja MM (2012) Effect of impurities on optical properties of pentaerythritol tetranitrate. AIP Confer Proceed 1426:1183–1186CrossRefGoogle Scholar
  4. 4.
    Kuklja MM, Kunz AB (2001) Electronic structure of molecular crystals containing edge dislocations. J Appl Phys 89:4962–4970CrossRefGoogle Scholar
  5. 5.
    Peng X, Zybin S, Thompson A P (2008) Reactive MD simulations of anisotropic response of PETN under high-rate shear deformation. APS Meet AbstGoogle Scholar
  6. 6.
    Pereverzev A, Sewell TD (2012) Effect of vacancy defects on the terahertz spectrum of crystalline pentaerythritol tetranitrate. AIP Confer ProceedGoogle Scholar
  7. 7.
    Liu DM, Xiao JJ, Zhu W, Xiao HM (2013) Sensitivity criterion and mechanical properties prediction of PETN crystals at different temperatures by molecular dynamics simulation. Chin J Energ Mater 21:563–569Google Scholar
  8. 8.
    Shan TR, Thompson AP (2014) Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void. J PhysGoogle Scholar
  9. 9.
    Cady HH, Larson AC (2010) Pentaerythritol tetranitrate II: its crystal structure and transformation to PETN I; an algorithm for refinement of crystal structures with poor data. Acta Crystallogr 31:1864–1869CrossRefGoogle Scholar
  10. 10.
    Gallagher HG, Halfpenny PJ, Miller JC (1992) Dislocation slip systems in pentaerythritol tetranitrate (PETN) and cyclotrimethylene trinitramine (RDX). Philos Trans Phys Sci Eng 339:293–303CrossRefGoogle Scholar
  11. 11.
    Sun H (1998) Compass: an ab initio force-field optimized for condense-phase applications-overview with details on alkanes and benzene compounds. J Phys Chem B 102:7338–7364CrossRefGoogle Scholar
  12. 12.
    Sun H, Ren P, Fried JR (1998) The COMPASS force field: parameterization and validation for phosphazenes. Comput Theor Polym Sci 8:229–246CrossRefGoogle Scholar
  13. 13.
    Cichocki A, Amari S, Zdunek R, Kompass R, Hori G, He Z (2006) Extended SMART algorithms for non-negative matrix factorization. Int Conf Arti Intel 548–562Google Scholar
  14. 14.
    Nosé S (1991) Constant temperature molecular dynamics methods. Prog Theor Phys Suppl 103:1–46CrossRefGoogle Scholar
  15. 15.
    Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: a new molecular dynamics method. J Appl Phys 52:7182–7190CrossRefGoogle Scholar
  16. 16.
    Allen MP, Tildesley DJ, Banavar JR (1987) Computer simulation of liquids. Oxford University Press, OxfordGoogle Scholar
  17. 17.
    Ewald PP (1921) Evaluation of optical and electrostatic lattice potentials. Ann Phys 64:253–287CrossRefGoogle Scholar
  18. 18.
    Yan LM, Zhu SH (2013) Theory and practice of molecular dynamics simulation. Science Press, Beijing, pp 88–89Google Scholar
  19. 19.
    Rappe AK, Casewit CJ, Colwell KS (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc 114:10024–10035CrossRefGoogle Scholar
  20. 20.
    Rappe AK, Colwell KS, Casewit CJ (1993) Application of a Universal force field to metal complexes. Inorg Chem 32:3438–3450CrossRefGoogle Scholar
  21. 21.
    Sun H, Mumby SJ, Maple JR, Hager AT (1994) An ab initio CFF93 all-atom force field for polycarbonates. J Am Chem Soc 116:2978–2987CrossRefGoogle Scholar
  22. 22.
    Sun H (1994) Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters. J Comput Chem 15:752–768CrossRefGoogle Scholar
  23. 23.
    Mayo SL, Olafson BD, Goddard III WA (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem B 94:8897–8909CrossRefGoogle Scholar
  24. 24.
    Xiao JJ, Wang WR, Chen J, Ji GF, Zhu W, Xiao HM (2012) Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation. Physica B 407:3504–3509CrossRefGoogle Scholar
  25. 25.
    Mullay J (1987) Relationships between impact sensitivity and molecular electronic structure. Propellants Explos Pyrotech 12:121–124CrossRefGoogle Scholar
  26. 26.
    Murray JS, Concha MC, Politzer P (2009) Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2 bond dissociation energies. Mol Phys 107:89–97CrossRefGoogle Scholar
  27. 27.
    Politzer P, Murray JS (2014) Impact sensitivity and crystal lattice compressibility/free space. J Mol Model 20:2223CrossRefGoogle Scholar
  28. 28.
    Zhang CY, Shu YJ, Huang YG (2005) Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds. J Phys Chem B 109:8978–8982CrossRefGoogle Scholar
  29. 29.
    Owens FJ, Jayasuriya K, Abrahmsen L (1985) Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules. Chem Phys Lett 116:434–438CrossRefGoogle Scholar
  30. 30.
    Zhao L, Xiao JJ, Chen J, Ji GF, Zhu W, Zhao F, Wu Q, Xiao HM (2013) Molecular dynamics study on the relationships of modeling, structural structure and energy properties with sensitivity for RDX-based PBXs. Sci Sin Chin 43:576–584Google Scholar
  31. 31.
    Guo YX, Zhang HS (1983) Nitrogen equivalent (NE) and modified nitrogen equivalent (MNE) equations for predication detonation parameters of explosive-prediction of detonation velocity of explosives. Explos Shock Waves 3:56–66Google Scholar
  32. 32.
    Wang YL, Yu WL (2011) Explosives, initiators and pyrotechnics. Northwestern Polytechnical University Press, Xi’anGoogle Scholar
  33. 33.
    Yu MH (2015) Mechanics of materials. Higher Education Press, BeijingGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Chun-bao Qi
    • 1
  • Tao Wang
    • 1
    Email author
  • Shuang Miao
    • 1
  • Yu-ling Wang
    • 1
  • Gui-yun Hang
    • 1
  1. 1.School of Nuclear EngineeringXi’an Research Institute of High-TechXi’anChina

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