Synthesis, Characterization, and Multimillion-Atom Simulation of Halogen-Based Energetic Materials for Agent Defeat.

摘要

The previously unknown I2O7 was successfully synthesized and characterized. The only missing piece of information is a crystal structure. It was shown that it is of insufficient thermal stability, but that the known I2O6 is an excellent substitute. The literature synthesis for I2O6 was drastically improved and scaled up to the 100 g level. Several hundred gram of I2O6 were prepared and provided to Prof. Vashistha (USC), Prof. Dreizin (NJ Inst. of Technology), Prof. Zachariah (U of Maryland), Dr. Higa (NAVAIR, China Lake), Dr. Lightstone (Indian Head), Dr. Liu (NIST) and Dr. Kolesnikov (Oakridge) for further evaluation. Explosives testing at NAVAIR and Indian Head, powder diffraction measurements at NIST and neutron diffraction and inelastic scattering experiments at Oakridge have been highly successful. At the suggestion of Dr. Su Peiris, coating studies for I2O6 were also carried out which resulted in an improvement of its hydrolytic stability. First-principle quantum-mechanical calculations of I2O5 and I2O6 crystals were carried out to investigate their structural and lattice-dynamic properties. Their equations of states and thermodynamic properties at high pressures and temperatures were also calculated.