Subject Areas : Journal of Optoelectronical Nanostructures

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.

Received: 2018-10-22 Accepted : 2018-12-08 Published : 2018-10-01

Keywords:

References:

[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