Molecular dynamics study of mechanical properties of HMX–PS interface

Zhimin Cao; Chenhui Xu; Caiwei Xiao; Wei Liu; Jiaohu Huang; Wenjun Zong; Junjie Zhang; Tao Sun; Zhimin Cao; Chenhui Xu; Caiwei Xiao; Wei Liu; Jiaohu Huang; Wenjun Zong; Junjie Zhang; Tao Sun

doi:10.3934/matersci.2019.1.111

AIMS Materials Science

2019, Volume 6, Issue 1: 111-118. doi: 10.3934/matersci.2019.1.111

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Research article Topical Sections

Molecular dynamics study of mechanical properties of HMX–PS interface

1.
Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001, China
2.
Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 421900, China

Received: 16 December 2018 Accepted: 18 February 2019 Published: 20 February 2019

The interface between explosive crystal and binder polymer plays a critical role in the stabilities of energetic materials. In the present work, we investigate the mechanical properties of cyclotetramethylenetetranitramine (HMX)–polystyrene (PS) interface by performing molecular dynamics simulations of uniaxial tension, nanoindentation and nanoscratching tests. Our simulation results indicate that the HMX–PS interface has a mediate strength between HMX of high strength and PS of low strength. In particular for nanoindentation and nanoscratching, the distance of indentation position or scratching position to the HMX–PS interface has a strong influence on mechanical deformation behavior of HMX–PS system. Specifically, the HMX–PS interface has the lowest indentation force and scratching force than both the HMX and the PS.
- energetic materials,
- HMX–PS,
- interface stability,
- molecular dynamics simulation
Citation: Zhimin Cao, Chenhui Xu, Caiwei Xiao, Wei Liu, Jiaohu Huang, Wenjun Zong, Junjie Zhang, Tao Sun. Molecular dynamics study of mechanical properties of HMX–PS interface[J]. AIMS Materials Science, 2019, 6(1): 111-118. doi: 10.3934/matersci.2019.1.111

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Abstract

The interface between explosive crystal and binder polymer plays a critical role in the stabilities of energetic materials. In the present work, we investigate the mechanical properties of cyclotetramethylenetetranitramine (HMX)–polystyrene (PS) interface by performing molecular dynamics simulations of uniaxial tension, nanoindentation and nanoscratching tests. Our simulation results indicate that the HMX–PS interface has a mediate strength between HMX of high strength and PS of low strength. In particular for nanoindentation and nanoscratching, the distance of indentation position or scratching position to the HMX–PS interface has a strong influence on mechanical deformation behavior of HMX–PS system. Specifically, the HMX–PS interface has the lowest indentation force and scratching force than both the HMX and the PS.

References

[1]	Mathieu D (2017) Sensitivity of energetic materials: Theoretical relationships to detonation performance and molecular structure. Ind Eng Chem Res 56: 8191–8201. doi: 10.1021/acs.iecr.7b02021
[2]	Zhang JH, Shreeve JM (2016) Time for pairing: cocrystals as advanced energetic materials. CrystEngComm 18: 6124–6133. doi: 10.1039/C6CE01239F
[3]	Maienschein J, Pantoya M (2014) Safety in energetic materials research and development-approaches in academia and a national laboratory. Propell Explos Pyrot 39: 483–485. doi: 10.1002/prep.201480152
[4]	An Q, Zybin SV, Goddard III WA, et al. (2011) Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials. Phys Rev B 84: 220101. doi: 10.1103/PhysRevB.84.220101
[5]	Duarte CA, Grilli N, Koslowski M (2018) Effect of initial damage variability on hot-spot nucleation in energetic materials. J Appl Phys 124: 025104. doi: 10.1063/1.5030656
[6]	Peng YJ, Ye YQ (2015) Research progress of 'Hot-Spot' theory in energetic materials initiation. Chemistry 78: 693–701.
[7]	Barua A, Zhou M (2011) A lagrangian framework for analyzing microstructural level response of polymer-bonded explosives. Model Simul Mater Sc 19: 055001. doi: 10.1088/0965-0393/19/5/055001
[8]	Barua A, Horie Y, Zhou M (2012) Energy localization in HMX-Estane polymer-bonded explosives during impact loading. J Appl Phys 111: 054902. doi: 10.1063/1.3688350
[9]	Barua A, Zhou M (2013) Computational analysis of temperature rises in microstructures of HMX-Estane PBXs. Comput Mech 52: 151–159. doi: 10.1007/s00466-012-0803-x
[10]	Xiong S, Chen S, Jin S, et al. (2017) Molecular dynamic simulations on TKX-50/HMX cocrystal. RSC Adv 7: 6795–6799. doi: 10.1039/C6RA26146A
[11]	Fu X, Fan X, Ju X, et al. (2015) Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant. RSC Adv 5: 52844–52851. doi: 10.1039/C5RA05312A
[12]	Yuan DD, Zhu PZ, Fang FZ, et al. (2013) Study of nanoscratching of polymers by using molecular dynamics simulations. Sci China Phys Mech Astron 56: 1760–1769. doi: 10.1007/s11433-013-5286-z
[13]	Chenoweth K, Van Duin ACT, Goddard WA (2008) ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. J Phys Chem A 112: 1040–1053. doi: 10.1021/jp709896w
[14]	Senftle TP, Hong S, Islam MM, et al. (2016) The ReaxFF reactive force-field: development, applications and future directions. npj Comput Mater 2: 15011. doi: 10.1038/npjcompumats.2015.11
[15]	Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117: 1–19. doi: 10.1006/jcph.1995.1039
[16]	Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool. Model Simul Mater Sc 18: 015012. doi: 10.1088/0965-0393/18/1/015012
[17]	Du K, Tang Y, Zhang J, et al. (2013) Velocity-dependent nanoscratching of amorphous polystyrene. Curr Nanosci 9: 153–158.

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