Atomistic Studies of Shock-Wave and Detonation Phenomena in Energetic Materials

...............................................................................................................................v Chapter 1: Introduction ........................................................................................................1 Reference .................................................................................................................8 Chapter 2: Density functional theory studies of hydrostatic and uniaxial compression in organic energetic materials .................................................................10 2.1 Response of TATB to static compressions ......................................................10 2.2 Computational details for practical DFT calculations and brief discussion of results .........................................................................................12 Reference ...............................................................................................................14 Chapter 3: MW-MD Simulations of shock-induced solid-liquid phase transitions in crystalline solids ......................................................................................................16 3.1 Propagation of melting shock wave along different directions in solids .........16 3.2 Single Al crystal shock-induced melting within MW-MD simulations ..........18 Reference ...............................................................................................................22 Chapter 4: Molecular-dynamics study of detonation .........................................................24 4.1 AB model of simple solid energetic material. .................................................24 4.2 Technical approach to steady detonation simulations of AB explosives .........25 Reference ...............................................................................................................30 Conclusions ........................................................................................................................31 Appendix 1: Hydrostatic and uniaxial compression studies of 1,3,5-triamino2,4,6-trinitrobenzene using density functional theory with van der Waals correction .....................................................................................................................33 Appendix 2: Hydrostatic equation of state and anisotropic constitutive relationship in 1,3,5-triamino2,4,6-trinitrobenzene (TATB) .....................................43