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Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method

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Abstract

In this article, the CL-20/HMX cocrystal model was established and its based polymer bonded explosives (PBXs) were designed. The static performances, including mechanical properties, stability and detonation performance of CL-20/HMX cocrystal model and PBXs models, were predicted by molecular dynamics (MD) method. The mechanical parameters, binding energy, and detonation parameters of PBXs models were calculated and compared with that of pure CL-20/HMX cocrystal model. The influence of polymer binders on performances of CL-20/HMX cocrystal explosive was evaluated. Results show that the polymer binders make the engineering moduli (tensile modulus, shear modulus, and bulk modulus) of PBXs declined and Cauchy pressure increased, meaning that the polymer binder can obviously improve mechanical properties of CL-20/HMX cocrystal explosive, and the PBXs model with fluorine rubber (F2311) has the best mechanical properties. In different PBXs models, the binding energy between CL-20, HMX molecules and F2311 is higher than other polymer binders, indicating that the CL-20/HMX/F2311 model is more stable. The PBXs models have lower value of crystal density and detonation parameters compared with pure CL-20/HMX cocrystal and the energetic performance of PBXs is weakened. The PBXs model with fluorine resin (F2314) has the highest energetic performance and it is higher than pure HMX. Therefore, the CL-20/HMX/F2311 and CL-20/HMX/F2314 models have more favorable comprehensive properties, proving that F2311 and F2314 are more preferable and promising to design CL-20/HMX cocrystal based PBXs.

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Data availability

All data generated or analyzed during this study are included in this article.

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Not applicable.

Abbreviations

CL-20:

2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane

F2311 :

Fluorine rubber

F2314 :

Fluorine resin

HEDMs:

High energy density materials

HMX:

Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

HTPB:

Hydroxyl terminated polybutadiene

PBX:

Polymer bonded explosive

PCTFE:

Polychlorotrifluoroethylene

PTFE:

Polytetrafluoroethylene

PVDF:

Polyvinylidene difluoride

RDX:

Hexahydro-1,3,5-trinitro-1,3,5-triazine

References

  1. Xu XJ, Xiao HM, Xiao JJ, Zhu W, Huang H, Li JS (2006) Molecular dynamics simulations for pure ε-CL-20 and ε-CL-20-based PBXs. J Phys Chem B 110:7203–7207

    Article  CAS  Google Scholar 

  2. Xiao JJ, Ma XF, Zhu W, Huang YC, Xiao HM (2007) Molecular dynamics simulations of polymer-bonded explosives (PBXs): modeling, mechanical properties and their dependence on temperatures and concentrations of binders. Propellants Explos Pyrotech 32:355–359

    Article  CAS  Google Scholar 

  3. Qiu L, Xiao HM (2009) Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs. J Hazard Mater 164:329–336

    Article  CAS  Google Scholar 

  4. Nielsen AT, Chafin AP, Christian SL, Moore DW, Nadler MP, Nissan RA, Vanderah DJ, Gilardi RD, George CF, Flippen-Anderson JL (1998) Synthesis of polyazapolycyclic caged polynitramines. Tetrahedron 54:11793–11812

    Article  CAS  Google Scholar 

  5. Agrawal JP (2005) Some new high energy materials and their formulations for specialized applications. Propellants Explos Pyrotech 30:316–328

    Article  CAS  Google Scholar 

  6. Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) CL-20 performance exceeds that of HMX and its sensitivity is moderate. Propellants Explos Pyrotech 22:249–255

    Article  CAS  Google Scholar 

  7. Sikder AK, Sikder N (2004) A review of advanced high performance, insensitive and thermal stable energetic materials emerging for military and space applications. J Hazard Mater A 112:1–15

    Article  CAS  Google Scholar 

  8. Bolton O, Simke LR, Pagoria PF, Matzger AJ (2012) High power explosive with good sensitivity: a 2:1 cocrystal of CL-20:HMX. Cryst Growth Des 12:4311–4314

    Article  CAS  Google Scholar 

  9. Badgujar DM, Talawar MB, Asthana SN, Mahulikar PP (2008) Advances in science and technology of modern energetic materials: an overview. J Hazard Mater 151:289–305

    Article  CAS  Google Scholar 

  10. Xie HM, Zhu WH (2020) Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3-trinitroazetidine cocrystal using ab initio molecular dynamics simulations. J Chin Chem Soc 67:218–226

    Article  CAS  Google Scholar 

  11. Xiao JJ, Zhao L, Zhu W, Chen J, Ji GF, Zhao F, Wu Q, Xiao HM (2012) Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs. Sci China Chem 55:2587–2594

    Article  CAS  Google Scholar 

  12. Abou-Rachid H, Lussier LS, Ringuette S (2008) On the correlation between miscibility and solubility properties of energetic plasticizers/polymer blends: modeling and simulation studies. Propellants Explos Pyrotech 33:301–310

    Article  CAS  Google Scholar 

  13. Cui HL, Ji GF, Chen XR, Wei DQ (2013) Mesoscopic simulation of aggregate behaviour of polymers in β-HMX-based PBXs. Chin J Chem Phys 26:462–466

    Article  CAS  Google Scholar 

  14. Liu ZC, Zhu WH, Ji GF, Song KF, Xiao HM (2017) Decomposition mechanisms of α-octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine nanoparticles at high temperatures. J Phys Chem C 121:7728–7740

    Article  Google Scholar 

  15. Liu ZC, Zhu WH, Xiao HM (2016) Surface-induced energetics, electronic structure, and vibrational properties of β-HMX nanoparticles: a computational study. J Phys Chem C 120:27182–27191

    Article  CAS  Google Scholar 

  16. Ren CX, Liu H, Li XX, Guo L (2020) Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences. Phys Chem Chem Phys 22:2827–2840

    Article  CAS  Google Scholar 

  17. Mathieu D, Borges I (2022) Molecular dynamics simulation of hot spot formation and chemical reactions. Theor Comput Chem 22:255–289

    Article  Google Scholar 

  18. Mathieu D (2022) Molecular modeling of the sensitivities of energetic materials. Theor Comput Chem 22:2–471

    Google Scholar 

  19. Sun H, Ren PJ, Fried R (1998) The COMPASS force field: parameterization and validation for phosphazenes. Comput Theor Polym Sci 8:229–246

    Article  CAS  Google Scholar 

  20. Michael JM, Sun H, Rigby D (2004) Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. J Comput Chem 25:61–71

    Article  Google Scholar 

  21. Xu XJ, Xiao JJ, Huang H, Li JS, Xiao HM (2010) Molecular dynamic simulations on the structures and properties of ε-CL-20(0 0 1)/F2314 PBX. J Hazard Mater 175:423–428

    Article  CAS  Google Scholar 

  22. 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 407:3504–3509

    Article  CAS  Google Scholar 

  23. Sun T, Xiao JJ, Liu Q, Zhao F, Xiao HM (2014) Comparative study on structure, energetic and mechanical properties of a ε-CL-20/HMX cocrystal and its composite with molecular dynamics simulation. J Mater Chem A 2:13898–13904

    Article  CAS  Google Scholar 

  24. Tao J, Wang XF, Zhao SX, Diao XQ, Wang CL, Han ZX (2016) Molecular dynamics simulation of CL-20/HMX cocrystal and blends. Chin J Energ Mater 24:324–330

    CAS  Google Scholar 

  25. Andersen HC (1980) Molecular dynamics simulations at constant pressure and/or temperature. J Chem Phys 72:2384–2393

    Article  CAS  Google Scholar 

  26. Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: a new molecular dynamics method. J Appl Phys 52:7182–7190

    Article  CAS  Google Scholar 

  27. Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford University Press, Oxford

    Google Scholar 

  28. Ewald PP (1921) Evaluation of optical and electrostatic lattice potentials. Ann Phys 64:253–287

    Article  Google Scholar 

  29. Sun H (1994) Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters. J Comput Chem 15:752–768

    Article  CAS  Google Scholar 

  30. Casewit CJ, Colwell KS, Rappé AK (1992) Application of a universal force field to organic molecules. J Am Chem Soc 114:10035–10046

    Article  CAS  Google Scholar 

  31. Mayo SL, Olafson BD, Goddard WA III (1990) Dreiding: a generic force field for molecular simulations. J Phys Chem B 94:8897–8909

    Article  CAS  Google Scholar 

  32. Pugh SF (1954) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag 45:823–843

    Article  CAS  Google Scholar 

  33. Pettifor DG (1992) Theoretical predictions of structure and related properties of intermetallics. Mater Sci Technol 8:345–349

    Article  CAS  Google Scholar 

  34. Weiner JH (1983) Statistical mechanics of elasticity. John Wiley, New York

    Google Scholar 

  35. Wu JL (1993) Mechanics of elasticity. Tongji University Press, Shanghai

    Google Scholar 

  36. Watt JP, Davies GF, O’Connell RJ (1976) The elastic properties of composite materials. Rev Geophys Space Phys 14:541–563

    Article  CAS  Google Scholar 

  37. Guo YX, Zhang HS (1983) Nitrogen equivalent coefficient and revised nitrogen equivalent coefficient equations for calculating detonation properties of explosives: detonation velocity of explosives. Explos Shock Waves 3:57–65

    Google Scholar 

  38. Hang GY, Wang JT, Wang T, Shen HM, Yu WL (2022) Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method. J Mol Model 28:58

    Article  CAS  Google Scholar 

  39. Hang GY, Yu WL, Wang T, Wang JT (2019) Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method. Theor Chem Acc 138:33

    Article  Google Scholar 

  40. Miao S, Zhang L, Wang T, Wang YL, Hang GY, Mei ZS (2018) Molecular dynamics study on effects of RDX dopants on properties of HMX. Chin J Energ Mater 26:828–834

    CAS  Google Scholar 

  41. Miao S, Wang T, Wang YL, Hang GY, Qi CB, Lu CB (2019) Theoretical calculation of the effect of crystal defects on properties of HMX-based PBX. Chin J Energ Mater 27:636–643

    CAS  Google Scholar 

  42. Tao J, Wang XF, Zhao SX, Han ZX, Li WH, Wang CL, Huang YF, Fang W (2017) Theoretical calculation of the random interaction and co-crystal interaction of CL-20/HMX. Chin J Explos Propellants 40:50–55

    Google Scholar 

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Funding

This research was supported by Young Talent Fund of University Association for Science and Technology in Shaanxi, China (grant number 20200604).

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Authors and Affiliations

  1. Xi’an Research Institute of High-Tech, Xi’an, 710025, China

    Gui-yun Hang, Tao Wang, Jin-tao Wang, Wen-li Yu & Hui-ming Shen

Authors
  1. Gui-yun Hang
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  2. Tao Wang
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  3. Jin-tao Wang
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  4. Wen-li Yu
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  5. Hui-ming Shen
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Contributions

Gui-yun HANG: Investigation, methodology, and writing-original draft.

Tao WANG: Investigation, and software.

Jin-tao WANG: Conceptualization, and data curation.

Wen-li YU: Visualization, and validation.

Hui-ming SHEN: Modeling, and simulation.

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Correspondence to Gui-yun Hang.

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Hang, Gy., Wang, T., Wang, Jt. et al. Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method. J Mol Model 28, 385 (2022). https://doi.org/10.1007/s00894-022-05380-9

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