Theoretical Modeling Considerations
The main focus of the theory group is to develop new theoretical methods for the investigation of kinetics, thermodynamics, sensitivities and detonation properties of explosives. For example, during the last year, a novel approach to calculate the THz spectrum of solid explosives was achieved and published. This new method is based on molecular dynamics simulations and allows prediction of the spectra and assignment of its features (material signature). We extensively employ reactive molecular dynamics (RMD) to study a wide variety of explosives properties including ablation products of intense short laser pulse interaction with explosive particulates, behavior of liquid explosives, importance of the microstructure in determining the sensitivity of the explosive, etc.
In addition to RMD, we utilize Quantum Mechanical (QM) approaches in the various research projects to study different features of explosive structure and performance. For example, we used both RMD, as well as QM methods, to investigate explosive properties at elevated pressures. In the case of RMD, the main goal is to understand the role of pressure in the determination of detonation products, while the QM method is used to obtain accurate structural properties of the explosive.