Molecular dynamics simulation for fluoropolymers applied in ε-CL-20-based explosive

References

• Provatas A. Energetic polymers and plasticisers for explosive formulations. A Review of Recent Advances. Melbourne: Research Laboratory, Aeronautical and Maritime; 2000.
   Google Scholar
• Yeager JD, Dattelbaum AM, Orler EB, et al. Adhesive properties of some fluoropolymer binders with the insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). J. Colloid Interface Sci. 2010;352:535–541.10.1016/j.jcis.2010.08.063
   PubMed Web of Science ®Google Scholar
• Colclough ME, Desai H, Millar RW, et al. Energetic polymers as binders incomposite propellants and explosives. Polymers for Adv. Technol. 1993;5:554–560.
   Google Scholar
• Adolph HG, Goldwasser J, Lawrence WG, Energetic binders for plastic bonded explosives. USP 4988397. 1991 Jan 29.
   Google Scholar
• Lobbecke S, Bohn MA, Pfeil A, et al. Thermal behavior and stability of HNIW (CL-20). Proceedings of 29th International Conference of ICT; Karsruhe. 1998.
   Google Scholar
• Simpson RL, Urtiew PA, Ornellas DL, et al. CL-20 performance exceeds that of HMX and its sensitivity is moderate. Propell. Explos. Pyrot. 1997;22:249–255.10.1002/(ISSN)1521-4087
   Web of Science ®Google Scholar
• Bazaki H, Kawabe S, Miya H, et al. Synthesis and sensitivity of hexanitrohexaaza-isowurtzitane (HNIW). Propell. Explos. Pyrotech. 1998;23:333–336.10.1002/(ISSN)1521-4087
   Web of Science ®Google Scholar
• Yan QL, Zeman S, Sánchez Jiménez PES. The mitigation effect of synthetic polymers on initiation reactivity of CL-20: physical models and chemical pathways of thermolysis. J. Phys. Chem. C. 2014;118:22881–22895.10.1021/jp505955n
   Web of Science ®Google Scholar
• Xu XJ, Xiao JJ, Huang H, et al. Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs – primary theoretical studies on HEDM formulation design.  Sci. China B. 2007;50:737–745.
   Google Scholar
• Xu XJ, Xiao HM, Xiao JJ, et al. Molecular dynamics simulations for pure ε-CL-20 and ε-CL-20-based PBXs. J. Phys. Chem. B. 2006;110:7203–7207.10.1021/jp060077v
   PubMed Web of Science ®Google Scholar
• Sun H. Compass: an ab initio force-field optimized for condensed-phase applications – overview with details on alkane and benzene compounds. J. Phys. Chem. B. 1998;102:7338–7364.10.1021/jp980939v
   Web of Science ®Google Scholar
• Mounir J, Hakima AR, Xavier LL, et al. Atomistic studies of RDX and FOX-7 - based plastic-bonded explosives: molecular dynamics simulation. Procedia Comput. Sci. 2011;4:1177–1185.
   Google Scholar
• Palmer SJP, Field JE, Huntley JM. Deformation, strengths and strains to failure of polymer bonded explosives. Proc. R. Soc. A: Math. Phys. Eng. Sci. 1993;440:399–419.10.1098/rspa.1993.0023
   Web of Science ®Google Scholar
• Zhao XQ, Shi NC. The crystal structure of epsilon-hexanitrohexaazaisowurtzitane. Chin. Sci. Bull. 1995;40:2158–2158.
   Google Scholar
• Tao J, Wang XF, Zhao SX, et al. Simulation and calculation for binding energy and mechanical properties of ε-CL-20/energetic polymer binder mixed system. Chin. J. Energ. Mater. 2015;23:315–322.
   Google Scholar
• Tao J, Wang XF, Zhao SX, et al. Numerical calculation and experimental validation of effect of polymer binder on the performance for RDX based aluminized explosive. Chin. J. Explos. Propell. 2015;38:59–63.
   Google Scholar
• Entrilgo CM, Heuchel M, Hofmann DA, et al. Molecular modeling investigation of free volume distributions in stiff chain polymers with conventional and ultrahigh free volume: comparison between molecular modeling and positron lifetime studies. Macromolecules. 2003;36:8528–8538.
   Web of Science ®Google Scholar
• Karayiannis NC, Mavrantzas VG, Theodorou DN. Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate). Macromolecules. 2004;37:2978.10.1021/ma0352577
   Web of Science ®Google Scholar
• Zhang L, Tan YQ, Hussain B. Relationship between glass transition temperature and low temperature properties of oil modified binders. Constr. Build. Mater. 2016;104:92–98.
   Web of Science ®Google Scholar
• Kozmidis-Petrović AF. Dynamic fragility and reduced glass transition temperature as a pair of parameters for estimating glass forming ability. J. Non-Cryst. Solids. 2015;417–418:1–9.10.1016/j.jnoncrysol.2015.03.002
   Web of Science ®Google Scholar
• Sarangapani R, Reddy ST, Sikder AK, et al. Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers. J. Mol. Graph. Model. 2015;57:114–121.10.1016/j.jmgm.2015.01.011
   PubMed Web of Science ®Google Scholar
• Xu XJ, Xiao JJ, Huang H, et al. Molecular dynamic simulations on the structures and properties of ɛ-CL-20(0 0 1)/F2314 PBX. J. Hazard. Mater. 2010;175:423–428.10.1016/j.jhazmat.2009.10.023
   PubMed Web of Science ®Google Scholar
• Gee RH, Roszak S, Balasubramanian K, et al. Ab initio based force field and molecular dynamics simulations of crystalline TATB. J. Chem. Phys. 2004;120:7059.10.1063/1.1676120
   PubMed Web of Science ®Google Scholar
• Tao J, Wang XF, Zhao SX, et al. Molecular dynamics simulation of CL-20/HMX cocrystal and blends. Chin. J. Energ. Mater. 2016;24:324–330.
   Google Scholar