Skip to main content
SpringerLink
Log in

Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Plastic bonded explosive (PBX) is a typical composite material used widely in the defense industry and in aerospace engineering. The mechanical behavior of PBX is an important factor to be considered in its formulation design, but the initial mechanical response is not well understood due to the complexities of atomic interactions in a multi-component system. We applied a hybrid force field to investigate the initial mechanical response of cyclotrimethylenetrinitramine(RDX)-based PBX, by molecular dynamics. The structure evolution shows that the initial damage occurs mainly in the binder region, and is caused by conformational stretching and void propagation. The relationship between loading rate and initial damage indicates that lower loading rate is more beneficial to conformation relaxation, and consequently to increasing strain limitation. The energy profile indicates that the variation of non-bonded interaction energy, especially coulomb energy, has a significant influence on the variation of total energy. Therefore, when designing PBX, good mechanical strength can be expected by selecting polymer and explosive formulations with strong electrostatic interaction.

The structure evolution and energy profile of plastic bonded explosive (PBX) under uniaxial tension

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1a–c
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10

Similar content being viewed by others

References

  1. Espinosa HD, Soler-Crespo R (2017) Materials science: lessons from tooth enamel. Nature 543:42

    Article  CAS  PubMed  Google Scholar 

  2. Gao W, Dos Reis R, Schelhas LT, Pool VL, Toney MF, Yu KM, Walukiewicz W (2016) Formation of nanoscale composite materials of compound semiconductors driven by charge transfer. Nano Lett 16:5247–5254

    Article  CAS  PubMed  Google Scholar 

  3. Quan Z, Wu A, Keefe M, Qin X, Yu J, Suhr J, Byun JH, Kim BS, Chou TW (2015) Additive manufacturing of multi-directional preforms for composite materials: opportunities and challenges. Mater Today 18:503–512

    Article  CAS  Google Scholar 

  4. Huang X, Zhou S, Sun G, Li G, Xie YM (2015) Topology optimization for microstructures of viscoelastic composite materials. Comput Method Appl M 283:503–516

    Article  Google Scholar 

  5. Fernande DM, Barbosa AD, Pires J, Balula SS, Cunha-Silva L, Freire C (2013) Novel composite material polyoxovanadate@MIL-101(Cr): a highly efficient electrocatalyst for ascorbic acid oxidation. ACS Appl Mater Inter 5:13382–13390

    Article  Google Scholar 

  6. Vekilov PG (2011) Gold nanoparticles: grown in a crystal. Nat Nanotechnol 6:82

    Article  CAS  PubMed  Google Scholar 

  7. Yu C, Li G, Kumar S, Kawasaki H, Jin R (2013) Stable Au25(SR)18/TiO2 composite nanostructure with enhanced visible light photocatalytic activity. J Phys Chem Lett 4:2847–2852

    Article  CAS  Google Scholar 

  8. Grewe T, Deng X, Weidenthaler C, Schüth F, Tüysüz H (2013) Design of ordered mesoporous composite materials and their electrocatalytic activities for water oxidation. Chem Mater 25:4926–4935

    Article  CAS  Google Scholar 

  9. Fan X, Yang Z, Long W, Yang B, Jing J, Wang R (2013) The preparation and electrochemical performances of the composite materials of CeO2 and ZnO as anode material for Ni–Zn secondary batteries. Electrochim Acta 108:741–748

    Article  CAS  Google Scholar 

  10. Zuo S, Li D, Wu Z, Sun Y, Lu Q, Wang F, Zhuo R, Yan D, Wang J, Yan P (2018) SnO2/graphene oxide composite material with high rate performance applied in lithium storage capacity. Electrochim Acta 264:61–68

    Article  CAS  Google Scholar 

  11. Belharouak I, Koenig Jr GM, Ma J, Wang DP, Amine K (2011) Identification of LiNi0.5Mn1.5O4 spinel in layered manganese enriched electrode materials. Electrochem Commun 13:232–236

    Article  CAS  Google Scholar 

  12. Liu B, Abouimrane A, Balasubramanian M, Ren Y, Amine K (2014) GeO2–SnCoC composite anode material for lithium-ion batteries. J Phys Chem C 118:3960–3967

    Article  CAS  Google Scholar 

  13. Teragawa S, Aso K, Tadanaga K, Hayashi A, Tatsumisago M (2014) Preparation of Li2S–P2S5 solid electrolyte from N-methylformamide solution and application for all-solid-state lithium battery. J Power Sources 248:939–942

    Article  CAS  Google Scholar 

  14. Yu Y, Chen H, Liu Y, Craig VS, Li LH, Chen Y, Tricoli A (2014) Porous carbon nanotube/polyvinylidene fluoride composite material: superhydrophobicity/superoleophilicity and tunability of electrical conductivity. Polymer 55:5616–5622

    Article  CAS  Google Scholar 

  15. Zhang M, Gao B (2013) Removal of arsenic, methylene blue, and phosphate by biochar/AlOOH nanocomposite. Chem Eng J 226:286–292

    Article  CAS  Google Scholar 

  16. Ezzatahmadi N, Ayoko GA, Millar GJ, Speight R, Yan C, Li J, Li S, Zhu J, Xi Y (2017) Clay-supported nanoscale zero-valent iron composite materials for the remediation of contaminated aqueous solutions: a review. Chem Eng J 312:336–350

    Article  CAS  Google Scholar 

  17. Yaumi AL, Bakar MZA, Hameed BH (2017) Recent advances in functionalized composite solid materials for carbon dioxide capture. Energy 124:461–480

    Article  CAS  Google Scholar 

  18. Rahman PM, Mujeeb VA, Muraleedharan K, Thomas SK (2018) Chitosan/nano ZnO composite films: enhanced mechanical, antimicrobial and dielectric properties. Arab J Chem 11:120–127

    Article  Google Scholar 

  19. Grossman M, Bouville F, Erni F, Masania K, Libanori R, Studart AR (2017) Mineral nano-interconnectivity stiffens and toughens nacre-like composite materials. Adv Mater 29:1605039

    Article  Google Scholar 

  20. Dukali RM, Radovic I, Stojanovic DB, Uskokovic PS, Romcevic N, Radojevic V, Aleksic R (2014) Preparation, characterization and mechanical properties of Bi12SiO20–PMMA composite films. J Alloy Compd 583:376–381

    Article  CAS  Google Scholar 

  21. Wang J, Shi C, Yang N, Sun H, Liu Y, Song B (2018) Strength, stiffness, and panel peeling strength of carbon fiber-reinforced composite sandwich structures with aluminum honeycomb cores for vehicle body. Compos Struct 184:1189–1196

    Article  Google Scholar 

  22. Salnikov V, Lemaitre S, Choï D, Karamian-Surville P (2015) Measure of combined effects of morphological parameters of inclusions within composite materials via stochastic homogenization to determine effective mechanical properties. Compos Struct 129:122–131

    Article  Google Scholar 

  23. Abu-Farsakh GA, Asfa AM (2018) Macro-mechanical damage modeling of fibrous composite materials accounting for non-linear material behavior. Compos Sci Technol 156:287–295

    Article  CAS  Google Scholar 

  24. Watkins EB, Velizhanin KA, Dattelbaum DM, Gustavsen RL, Aslam TD, Podlesak DW, Huber RC, Firestone MA, Ringstrand BS, Willey TM et al (2017) Evolution of carbon clusters in the detonation products of the triaminotrinitrobenzene (TATB)-based explosive PBX 9502. J Phys Chem C 121:23129–23140

    Article  CAS  Google Scholar 

  25. Niu H, Chen S, Shu Q, Li L, Jin S (2017) Preparation, characterization and thermal risk evaluation of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate based polymer bonded explosive. J Hazard Mater 338:208–217

    Article  CAS  PubMed  Google Scholar 

  26. Yan G, Fan Z, Huang S, Liu J, Wang Y, Tian Q, Bai L, Gong J, Sun G, Wang X (2017) Phase retransformation and void evolution of previously heated HMX-based plastic-bonded explosive in wet air. J Phys Chem C 121:20426–20432

    Article  CAS  Google Scholar 

  27. Chen P, Huang F, Ding Y (2007) Microstructure, deformation and failure of polymer bonded explosive. J Mater Sci 42:5272–5280

    Article  CAS  Google Scholar 

  28. Zhao PD, Lu FY, Lin YL, Chen R, Li JL, Lu L (2012) Technique for combined dynamic compression–shear testing of PBXs. Exp Mech 52:205–213

    Article  CAS  Google Scholar 

  29. Chen P, Xie H, Huang F, Huang T, Ding Y (2006) Deformation and failure of polymer bonded explosives under diametric compression test. Polym Test 25:333–341

    Article  Google Scholar 

  30. Smith GD, Bharadwaj RK (1999) Quantum chemistry based force field for simulations of HMX. J Phys Chem B 103:3570–3575

    Article  CAS  Google Scholar 

  31. Bedrov D, Ayyagari C, Smith GD, Sewell TD, Menikoff R, Zaug JM (2001) Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field. J Comput-Aided Mater 8:77–85

    Article  CAS  Google Scholar 

  32. Maple JR, Hwang MJ, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT (1994) Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules. J Comput Chem 15:162–182

    Article  CAS  Google Scholar 

  33. Hwang MJ, Stockfisch TP, Hagler AT (1994) Derivation of class II force fields. 2. Derivation and characterization of a class II force field, CFF93, for the alkyl functional group and alkane molecules. J Am Chem Soc 116:2515–2525

    Article  CAS  Google Scholar 

  34. Sun H, Mumby SJ, Maple JR, Hagler AT (1994) An ab initio CFF93 all-atom force field for polycarbonates. J Am Chem Soc 116:2978–2987

    Article  CAS  Google Scholar 

  35. Cawkwell MJ, Ramos KJ, Hooks DE, Sewell TD (2010) Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading. J Appl Phys 107:063512

    Article  Google Scholar 

  36. Mathew N, Picu CR, Chung PW (2013) Peierls stress of dislocations in molecular crystal cyclotrimethylene trinitramine. J Phys Chem A 117:5326–5334

    Article  CAS  PubMed  Google Scholar 

  37. Ramos KJ, Hooks DE, Sewell TD, Cawkwell MJ (2010) Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals. J Appl Phys 108:066105

    Article  Google Scholar 

  38. Pal A, Picu RC (2014) Rotational defects in cyclotrimethylene trinitramine (RDX) crystals. J Chem Phys 140:044512

    Article  CAS  PubMed  Google Scholar 

  39. Weingarten NS, Sausa RC (2015) Nanomechanics of RDX single crystals by force–displacement measurements and molecular dynamics simulations. J Phys Chem A 119:9338–9351

    Article  CAS  PubMed  Google Scholar 

  40. Wang L, Ma J, He X, Ke H, Liu J (2017) Learning the deformation mechanism of poly (vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics. J Mol Model 23:361

    Article  PubMed  Google Scholar 

  41. Shenogin S, Ozisik R (2005) Deformation of glassy polycarbonate and polystyrene: the influence of chemical structure and local environment. Polymer 46:4397–4404

    Article  CAS  Google Scholar 

  42. Lordi V, Yao N (2000) Molecular mechanics of binding in carbon-nanotube-polymer composites. J Mater Res 15:2770–2779

    Article  CAS  Google Scholar 

  43. Song HJ, Zhang YG, Li H, Zhou T, Huang FL (2014) All-atom, non-empirical, and tailor-made force field for α-RDX from first principles. RSC Adv 4:40518–40533

    Article  CAS  Google Scholar 

  44. Choi CS, Prince E (1972) The crystal structure of cyclotrimethylenetrinitramine. Acta Crystallogr B 28:2857–2862

  45. Li C, Strachan A (2011) Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polymer 52:2920–2928

    Article  CAS  Google Scholar 

  46. Li C, Jaramillo E, Strachan A (2013) Molecular dynamics simulations on cyclic deformation of an epoxy thermoset. Polymer 54:881–890

    Article  CAS  Google Scholar 

  47. Valavala PK, Odegard GM, Aifantis EC (2009) Influence of representative volume element size on predicted elastic properties of polymer materials. Model Simul Mater Sci Eng 17:045004

    Article  Google Scholar 

  48. Bandyopadhyay A, Valavala PK, Clancy TC, Wise KE, Odegard GM (2011) Molecular modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical properties. Polymer 52:2445–2452

    Article  CAS  Google Scholar 

  49. Nose SA (1984) Molecular dynamics method for simulations in the canonical ensemble. Mol Phys 52:255–268

    Article  CAS  Google Scholar 

  50. Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117:1–19

    Article  CAS  Google Scholar 

  51. Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO—the open visualization tool. Model Simul Mater Sci Eng 18:015012

    Article  Google Scholar 

  52. He G, Liu J, Lin C, Liu S (2015) Evaluation of the fracture behaviors of fluoropolymer binders with the essential work of fracture (EWF). RSC Adv 5:100408–100417

    Article  CAS  Google Scholar 

  53. Arora H, Tarleton E, Li-Mayer J, Charalambides MN, Lewis D (2015) Modelling the damage and deformation process in a plastic bonded explosive microstructure under tension using the finite element method. Comput Mater Sci 110:91–101

    Article  CAS  Google Scholar 

  54. Schneider J, Panagiotopoulos AZ, Müller-Plathe F (2017) Polymer chain collapse upon rapid solvent exchange: slip-spring dissipative particle dynamics simulations with an explicit-solvent model. J Phys Chem C 121:27664–27673

    Article  CAS  Google Scholar 

  55. Ryoki A, Kim D, Kitamura S, Terao K (2018) Linear and cyclic amylose derivatives having brush like side groups in solution: amylose tris(n-octadecylcarbamate)s. Polymer 137:13–21

    Article  CAS  Google Scholar 

  56. Stukowski A (2014) Computational analysis methods in atomistic modeling of crystals. JOM-US 66:399–407

    Article  CAS  Google Scholar 

  57. Patel M, Kiran MPS, Kumari S, Singh V, Singh S, Prasad VB (2018) Effect of oxidation and residual stress on mechanical properties of SiC seal coated C/SiC composite. Ceram Int 44:1633–1640

    Article  CAS  Google Scholar 

  58. Wang JS, Hsieh CC, Lin CM, Chen EC, Kuo CW, Wu W (2014) The effect of residual stress relaxation by the vibratory stress relief technique on the textures of grains in AA 6061 aluminum alloy. Mater Sci Eng A-Struct 605:98–107

    Article  CAS  Google Scholar 

Download references

Acknowledgment

This work was supported by the National Natural Science Foundation of China (11572296).

Author information

Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, 610500, Sichuan, China

    Linyuan Wang, Kai Zhong & Jie Ma

  2. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), PO Box 919-311, Mianyang, 621999, Sichuan, China

    Kai Zhong, Jie Ma & Jian Liu

  3. CNOOC Safety and Technology Services Co., Ltd, Zhanjiang, Guangzhou, 524057, China

    Hua Xu

Authors
  1. Linyuan Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Kai Zhong
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jie Ma
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Jian Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Hua Xu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Kai Zhong or Jian Liu.

Ethics declarations

Conflicts of interest

The authors declare no conflict of interest.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Supplementary Materials 1

(1) The principle of short-range correction on van der Waals energy in SB force field; (2) Evolution of stress during 10 NVT-NPT cycles; (3) The appointed space of random filling algorithm; (4) Potential energy curves of bulk RDX; (5) The detailed parameters of hybrid force field in this work. (DOCX 427 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Wang, L., Zhong, K., Ma, J. et al. Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading. J Mol Model 25, 31 (2019). https://doi.org/10.1007/s00894-018-3913-3

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-018-3913-3

Keywords

Search

Navigation