Effects of interface interactions on mechanical properties in RDX-based PBXs HTPB-DOA: Molecular dynamics simulations

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 5545 LNCS, Issue PART 2, 2009, Pages 131-140

  Jaidann, Mounir ^a,b   Lussier, Louis Simon ^a   Bouamoul, Amal ^a   Abou Rachid, Hakima ^a   Brisson, Josée ^b  

^a DEFENCE RESEARCH AND DEVELOPMENT CANADA   (Canada)

^b Faculté des Sciences et de Génie   (Canada)

Author keywords

Binding energy; Mechanical properties; Molecular dynamics simulation; Polymer bonded explosives

Indexed keywords

ADHESION PROPERTIES; ADIPATES; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; CRYSTAL FACE; CRYSTAL PHASE; HYDROXYL-TERMINATED POLYBUTADIENE; INTERFACE INTERACTION; INTERFACE MODEL; INTERFACIAL BONDING; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; PLASTIC BONDED EXPLOSIVES; POISSON'S RATIO; POLYMER-BONDED EXPLOSIVES; SHEAR MODULUS; YOUNG'S MODULUS;

BINDING ENERGY; BINDING SITES; BUTADIENE; CRYSTAL STRUCTURE; DIRECTION OF ARRIVAL; ELASTIC MODULI; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NITRATION; NUCLEAR ENERGY; PHASE INTERFACES; PLASTICIZERS; POISSON RATIO; POLYMERS; POTENTIAL ENERGY; RADIO DIRECTION FINDING SYSTEMS; VIBRATIONS (MECHANICAL);

MECHANICAL PROPERTIES;

EID: 70149089245     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-642-01973-9_15     Document Type: Conference Paper

References (24)

1. Dagley, I.J., Parker, R.P., Jones, D.A., Montelli, L.: Simulation and Moderation of the Thermal Response of Confined Pressed Explosive Compositions. Combust. Flame. 106, 428-441 (1996)
2. Scholtes, J.H.G.: Onderzoek Naar de Variatie van Mechanische Eigenschappen van HTPB PBX's. TNO-PML 1997-A55 report (1997)
3. Yoo, C.-S., Cynn, H., Howard, W.M., Holmes, N.: Equations of State of Unreacted High Explosives at High Pressures. In: 11th International Detonation Symposium Snowmass Village, CO, USA (1998)
4. Provatas, A.: Formulation and Performance Studies of Polymer Bonded Explosives (PBX) Containing Energetic Binder Systems. Part 1, Technical Report DSTO-TR-1397 (2003)
5. Siviour, C.R., Gifford, M.J., Walley, S.M., Proud, W.G., Field, J.E.: Particle Size Effects on the Mechanical Properties of a Polymer Bonded Explosive. J. Mater. Sci. 39, 1255-1258 (2004)
6. Doherty, R.M., Watt, D.S.: Relationship between RDX Properties and Sensitivity. Propel-lants, Explos. Pyrotech. 33, 4-13 (2008)
7. Sewell, T.D., Menikoff, R., Bedrov, D., Smith, G.D.: A Molecular Dynamics Simulation Study of Elastic Properties of HMX. J. Chem. Phys. 119, 7417-7426 (2003)
8. Jaidann, M., Abou-Rachid, H., Lafleur-Lambert, X., Lussier, L.-S., Gagnon, N., Brisson, J.: Modeling and Measurement of Glass Transition Temperatures of Energetic and Inert Systems. Polym. Eng. Sci. 48, 1141-1150 (2008)
9. Abou-Rachid, H., Lussier, L.-S., Ringuette, S., Lafleur-Lambert, X., Jaidann, M., Brisson, J.: On the Correlation between Miscibility and Solubility Properties of Energetic Plasticiz-ers/Polymer Blends: Modeling and Simulation Studies. Propellants, Explos. Pyrotech. 33, 301-310 (2008)
10. ter Horst, J.H., Geertman, R.M., van der Heijden, A.E., van Rosmalen, G.M.: The Influence of a Solvent on the Crystal Morphology of RDX. J. Cryst. Growth. 198, 773-779 (1999)
11. Xiao, J., Huang, H., Li, J., Zhang, H., Zhu, W., Xiao, H.: A Molecular Dynamics Study of Interface Interactions and Mechanical Properties of HMX-based PBXs with PEG and HTPB. THEOCHEM. 851, 242-248 (2008)
12. Zhu, W., Xiao, J., Zhu, W., Xiao, H.: Molecular Dynamics Simulations of RDX and RDX-Based Plastic-Bonded Explosives. J. Hazard. Mater (2008), doi:10.1016/j.jhazmat.2008.09.021
13. 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. 102, 7338-7364 (1998)
14. Gdanitz, R.J., Karfunkel, H.R., Leusen, F.J.J.: The Prediction of Yet-Unknown Molecular Crystal Structures by Solving the Packing Problem. J. Mol. Graph. 11, 275-276 (1993)
15. Karfunkel, H.R., Rohde, B., Leusen, F.J.J., Gdanitz, R.J., Rihs, G.: Continuous Similarity Measure between Nonoverlapping X-ray Powder Diagrams of Different Crystal Modifications. J. Comput. Chem. 14, 1125-1135 (1993)
16. Theodorou, D.N., Suter, U.W.: Atomistic Modeling of Mechanical Properties of Polymeric Glasses. Macromolecules 19, 139-154 (1986)
17. Meirovitch, H.: Computer Simulation of Self-Avoiding Walks: Testing the Scanning Method. J. Chem. Phys. 79, 502-508 (1983)
18. Choi, C.S., Prince, E.: The Crystal Structure of Cyclotrimethylenetrinitramine. Acta Crys-tallogr. Sect. B. 28, 2857-2862 (1972)
19. Hansen, J.-P., McDonald, I.R.: Theory of Simple Liquids, 2nd edn. Academic Press, London (1990)
20. Parrinello, M., Rahman, A.: Strain Fluctuations and Elastic Constants. J. Chem. Phys. 76, 2662-2666 (1982)
21. Weiner, J.H.: Statistical Mechanics of Elasticity. John Wiley, New York (1983)
22. Mavko, G., Mukerji, T., Dvorkin, J.: The Rock Physics Handbook. Cambridge University, Cambridge (2003)
23. Annapragada, S.R., Sun, D., Garimella, S.V.: Prediction of Effective Thermo-Mechanical Properties of Particulate Composites. Comp. Mat. Sci. 40, 255-256 (2007)
24. Sewell, T.D., Bennett, C.M.: Monte Carlo Calculations of the Elastic Moduli and Pressure-Volume-Temperature Equation of State for Hexahydro-1,3,5-trinitro-1,3,5-triazine. J. Appl. Phys. 88, 88-95 (2000)