Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics

محورهای موضوعی : فصلنامه نانوساختارهای اپتوالکترونیکی

Abbas Latifi ¹ , Seyyed Hamid Ahmadi ² , Ali khanlarkhani ³ , Manoochehr Fathollahi ⁴

1 - Chemistry & Chemical Engineering Research Center of Iran (CCERCI), Pajohesh Blvd,17th km of Tehran-Karaj Highway, Tehran, Iran.
2 - Chemistry & Chemical Engineering Research Center of Iran (CCERCI), Pajohesh Blvd,17th km of Tehran-Karaj Highway, Tehran, Iran.
3 - Institute of Materials and Energy, Imam Khomeini Blvd, Meshkin Dasht, Karaj, Iran.
4 - Malek-Ashtar University of Technology, Shabanlou, Babaei Highway, Lavizan, Tehran, Iran.

تاریخ دریافت : 1397/07/30 تاریخ پذیرش : 1397/09/17 تاریخ انتشار : 1397/07/09

کلید واژه: Simulation, Molecular Dynamics, RDX, LAMMPS, Shock Wave,

چکیده مقاله :

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,
is an energetic organic molecule used widely in military and industrial commodities of
explosives. By stimulating RDX through exerting temperature or mechanical conditions
such as impact or friction, decomposition reaction occurs at a very high rate. Molecular
dynamics techniques and LAMMPS code with Reactive Force Field (ReaxFF) potential
were employed to simulate initiation of RDX. Potential energy variations of the system
were calculated over time for five different temperatures up to 100 ps. The products of
decomposed system with respect to time were calculated at each stage of stimulation for
different values of temperature and thermal initiation stimulation energy in NVT and
NVE ensembles. The activation energy of decomposition was calculated 20.230
kcal.mol-1 through Arrhenius equation. The minimum required temperature to produce
H2 with temperature decomposition was about 2500 K and production times for several
conditions were calculated. The amount of nitrogen and hydrogen production were
increased with raising temperature and reached the maximum value at 3000 K. The
minimum impetus energy required to form the light species H2 is 66 kcal.mol-1.`

منابع و مأخذ:

[1] Conroy, M. W.; Oleynik,I. I.; Zybin,S. V. C.; White,T., Density functional theory calculations of anisotropic constitutive relationships in alpha- cyclotrimethylenetrinitramine. J. Appl. Phys. 104 (2008, Dec) 113501-113505. Available: https://aip.scitation.org/doi/10.1063/1.3031216
[2] Boogerd, P.; Verbeek, J. H.; Stuivinga, M.; Van Der Steen, A. C.; Van Dar Put, P. J.; Schoon man, J., General shock wave equation of state for solids. J. Appl. Phys. 78 (1995, July) 5335-5344. Available: https://aip.scitation.org/doi/abs/10.1063/1.359712
[3] Nance, C. J., Energetic material initiation device having integrated low-energy exploding foil initiator header. (2009, Aug 11). US Patent 7,571,679 B2. Available: https://patents.google.com/patent/US20080148982A1/en
[4] Davies, H. R.; Chapman, D. J.; Vine, T. A.; and Proud, W. G., Characterisation of an Exploding Foil Initiator (EFI) system. 1195 (2009) 283-286. Available: https://aip.scitation.org/doi/abs/10.1063/1.3295125
[5] Patterson, J. E.; Dreger, Z. A.; Miao, M.; Gupta, Y. M., Shock wave induced decomposition of RDX: Time-resolved spectroscopy. J. Phys. Chem. A 112 (2008, Aug) 7374-7382. Available: https://pubs.acs.org/doi/abs/10.1021/jp800827b
[6] Dreger, Z. A.; Gupta, Y. M., Shock wave induced decomposition of RDX: Quantum chemistry calculations. J. Phys. Chem. A 116 (2012, April) 8713-8717. Available: https://pubs.acs.org/doi/abs/10.1021/jp8008282
[7] Schweigert, I. V., Ab initio molecular dynamics of high-temperature unimolecular dissociation of gas-phase RDX and its dissociation products. J. Phys. Chem. A 119 (2015, March) 2747-2759. Available: https://pubs.acs.org/doi/abs/10.1021/jp510034p
[8] Byrd, E. F. C.; Scuseria, G. E.; Chabalowski, C. F., An ab initio study of solid nitromethane, HMX, RDX, and CL20: Successes and failures of DFT. J. Phys. Chem. B 108 (2004, June) 13100-13106. Available: https://pubs.acs.org/doi/abs/10.1021/jp0486797
[9] Balu, R.; Byrd, E. F. C.; Rice, B. M., Assessment of dispersion corrected atom centered pseudopotentials: Application to energetic molecular crystals. J. Phys. Chem. B 115: 2011, P. 803-810. Available: https://pubs.acs.org/doi/abs/10.1021/jp107760k
[10] Wu, C.J., Fried, L.E., First principles study of high explosive decomposition energetics. Lawrence Livermore National Laboratory CA 94550 Eleventh International Detonation Symposium Snowmass, CO, (1998) 21 Aug. Available: https://www.osti.gov/biblio/8167
[11] Molt, R. W.; Watson, T.; Lotrich, V. F.; Bartlett, R. J., RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: Insights into decomposition mechanism. J. Phys. Chem. A 115 (2011, Jan) 884-890. Available: https://pubs.acs.org/doi/abs/10.1021/jp109695v
[12] Cawkwell, M. J.; Ramos, K. J.; Hooks, E.; Sewell, T. D., Homogeneous dislocation nucleation in RDX under shock loading. J. Appl. Phys. 107 (2010, Jan) 063512. Available: https://aip.scitation.org/doi/abs/10.1063/1.3305630
[13] H Salehi, P Amiri, R Zare Hasanabad., Ab-initio Study of Electronic, Optical, Dynamic and Thermoelectric Properties of CuSbX2 (X=S, Se) Compounds. jopn, 3 (2018, spring). Available: http://jopn.miau.ac.ir/article_2864.html
[14] S Ahmadi, M H Ramezani., The structural and density state calculation of Boron and Nitrogen doped silicene nano flake. jopn, 2 (2017, winter). Available: http://jopn.miau.ac.ir/article_2199.html
[15] S J. Mousavi., First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals. jopn 2 (2017, Dec).
Available: http://jopn.miau.ac.ir/article_2570.html
[16] A. Moftakharzadeh, B. Afkhami aghdam., Noise Equivalent Power Optimization of Graphene-Superconductor Optical Sensors in the Current Bias Mode. jopn, 3 (2018, sep).
Available: http://jopn.miau.ac.ir/article_3040.html
Simulation of RDX Decomposition Interacting with Shock Wave via … * 33
[17] M. Jafary., Electronic Transmission Wave Function of Disordered Graphene by Direct Method and Green's Function Method. jopn, 1 (2016, sep). Available: http://jopn.miau.ac.ir/article_2049.html
[18] Strachan, A.; Van Duin, A. C. T. Chakraborty, D.; Dasgupta, S., Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX. Phys. Rew. Lett. 91 (2003, Aug) 895-898. Available: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.91.098301
[19] Sorescu, D. C.; Rice, B. M., Thompson, D. L.; Intermolecular potential for the RDX crystal: A crystal packing, Monte Carlo, and molecular dynamics study. J. Phys. Chem. B 101 (1997, Nov) 798-808. Available: https://pubs.acs.org/doi/abs/10.1021/jp9624865
[20] Warrier, M.; Pahari1, P. Chaturvedi, S., Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu. J. Mol. Model. 21 (2015, July) 192 (1-10). Available: https://link.springer.com/article/10.1007/s00894-015-2737-7
[21] Zhang, L.; Zybin, S. V.; Van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., Thermal decomposition of energetic materials by REAXFF reactive molecular dynamics. AIP Conference Proceeding 845 (2006, Jan) 589-592. Available: https://aip.scitation.org/doi/abs/10.1063/1.2263391
[22] Strachan, A.; Kober, E. M.; Van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A., Thermal decomposition of RDX from reactive molecular dynamics. J. Chem. Phys. 122 (2005, Jan) 054502. Available: https://aip.scitation.org/doi/abs/10.1063/1.1831277
[23] Reed, E. J.; Fried, L. E.; Joannopoulos, J. D., A method for tractable dynamical studies of single and double shock compression. Phys. Rew. Lett. 90 (2003, June) 235503-4. Available: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.90.235503
[24] Reed, E. J.; Maiti, A.; Fried, L. E., Anomalous sound propagation and slow kinetics in dynamically compressed amorphous carbon. Phys. Rew. E 81 (2010, Jan) 016607-9. Available: https://journals.aps.org/pre/abstract/10.1103/PhysRevE.81.016607
[25] Choi, C.S.; Prince, E., The crystal structure of cyclotrimethylenetrinitramine. Acta Crystallogr. Sect. B: Struct. Crystallogr. Cryst. Chem. B 28 (1972, May) 2857-2862. Available: https://onlinelibrary.wiley.com/doi/abs/10.1107/S0567740872007046
[26] LAMMPS is available at www.lammps.sandia.gov
[27] Plimpton, S., Fast parallel algorithms for short–range molecular dynamics. J. Comput. Phys. 117 (1995, March) 1-19. Available: https://www.sciencedirect.com/science/article/pii/S002199918571039X
[28] VMD is available at www.ks.uiuc.edu/Research/vmd
[29] Van Duin A C T, Dasgupta L, Siddharth D, Francois L, Goddard W A ReaxFF: A reactive force field for hydrocarbons. J. Phys. Chem. A 105 (2001, March) 9396-9409.
Available: https://pubs.acs.org/doi/abs/10.1021/jp004368u
[30] Van Duin , Reactive Force Fields: Concepts of ReaxFF. Material and Process Simulation Center, California Institute of Technology CH-121 lecture. (2008, Feb)
Available: www.wag.caltech.edu/home/duin/Reax/ch121ReaxFF_introduction.pdf