The mechanical properties of energetic crystals (ECs) are relevant to the safety and
performance of ammunitions and propellants. Several experimental and theoretical …

We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the
initial reactions and subsequent decomposition in the high-energy-density material α-HMX …

Polymorphism has attracted significant attention in the area of pharmaceutical chemistry and
materials chemistry. For energetic materials, polymorphism may affect their physical …

Molecular dynamics (MD) simulations have been applied to investigate 1, 1-diamino-2, 2-
dinitroethene (FOX-7) crystal and FOX-7 (011)-based polymer-bonded explosives (PBXs) …

Abstract The hexanitrohexaazaisowurtzitane/2, 6-diamino-3, 5-dinitropyrazine-1-oxide (CL-
20/LLM-105) cocrystal models with different component ratios were established by the …

The crystal models of trans-1, 4, 5, 8-tetranitro-1, 4, 5, 8-tetraazadecalin (TNAD),
hexanitrohexaazaisowurtzitane (CL-20), and CL-20/TNAD cocrystal explosive with different …

Polymer bonded explosive (PBX) is a particle-matix composite consisting of explosive
particles, polymer matrix/binder, and the interface between the particles and the binder, and …

Context Cocrystallization technology can effectively regulate crystal structure, alter packing
mode, and improve physicochemical performances of energetic materials at molecule level …

In this work, the effect of 13 binary solvent systems on ε-CL-20 crystal growth was studied by
a combined experimental and simulative method. The solvent–crystal interactions were …

Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD)
were used to study the effects of vacancy defects on the structure, stability, and initial …