The Mesoscopic Structure of β-HMX-Based PBXs by Dissipative Particle Dynamics Simulation

Abstract:

The χ parameters and the repulsive parameters of different polymers and β-HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), the mesoscopic structures of β-HMX-based PBXs at different temperatures have been studied. The results shown that the compatibility among β-HMX and the polymer structure units (vinylidenedifluoride (VDF) and chlorotrifluoroethylene (CTFE), respectively) are increasing with temperature increasing. The temperature and Molar ratio of the polymers played the important role in wrapped process.

• Periodical: Advanced Materials Research (Volumes 403-408)
• Pages: 4430-4434
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.403-408.4430
• Online since: November 2011
• Authors: Hong Ling Cui, Xiang Rong Chen, Guang Fu Ji, Dong Qing Wei
• Keywords: Dissipative Particle Dynamics, Mesoscopic Structure, β-HMX-Based PBXs

References

[1] P. W. Cooper and S. R. Kurowski, Introduction to the Technology of Explosives. Wiley: New York, (1996).

[2] H. H. Cady and L. C. Smith, Studies on the Ploymorphs of HMX. Los Alamos Scientific Laboratory Report LAMS-2652 TID-4500. Los Alamos, NM: Los Alamos National Laboratory, (1961).

DOI: 10.2172/425290

[3] F. Goetz, T. B. Brill and J. R. Ferraro, Pressure Dependence of Pressure Dependence of the Raman and Infrared Spectra of α-, b-, γ- and δ-octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine. J. Phys. Chem., 1978, 82, 1912-(1917).

DOI: 10.1021/j100506a011

[4] P. Main, R. E. Cobbledick and R. W. H. Small, Structure of the Fourth Form of 1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetraazacycl-ooctane (γ-HMX), 2C4H8N8O8×0. 5H2O. Acta Crystallog., Sect. C, 1985, 41, 1351-1354.

DOI: 10.1107/s0108270185007739

[5] Cady H H, Larson A C, Kromer D T. The Crystal Structure of α-HMX and a Refinement of the Structure of b-HMX. Acta Crystallogr., 1963, 16, 617-623.

DOI: 10.1107/s0365110x63001651

[6] Choi C S, Boutin H P. Study of the Crystal Structure of b-cyclotetra-methylene tetranitramine by neutron diffraction. Acta Crystallogr., Sect. B, 1970, 26, 1235-1240.

DOI: 10.1107/s0567740870003941

[7] X. F. Ma, F. Zhao, G. F. Ji, W. H. Zhu, J. J. Xiao and H. M. Xiao, Computational Study of Structure and Performance of Four Constituents HMX-based Composite Material. J. Mole. Struct: THEOCHEM, 2008, 851, 22-29.

DOI: 10.1016/j.theochem.2007.10.044

[8] Y. L. Zhang, G. F. Ji, F. Zhao, Z. Z. Gong, D. Q. Wei, L. T. Chen and W. Z. Li, Mesoscopic Simulation of Aggregate of Fluoropolymers in the TATB-based PBX. Mole. Simu, 2011, DOI: 10. 1080/08927022. 2010. 543969.

DOI: 10.1080/08927022.2010.543969

[9] Accelrys Inc., Materials Studio, Accelrys Inc., San Diego, CA, (2004).

[10] H. Sun, COMPASS: An ab initio Force-field Optimized for Condensed-phase Applications-overview with Detail on Alkane and Benzene Compounds. J. Chem. Phys. B, 1998, 102, 7338-7364.

DOI: 10.1021/jp980939v

[11] R. D. Groot and P. B. Warren, Dissipative Particle Dynamics: Bridging the Gap Between Atomistic and Mesoscopic Simulation. J. Chem. Phys., 1997, 107, 4423-4435.

DOI: 10.1063/1.474784