Research Projects

1. Thermal decomposition mechanism of nitramines in the liquid phase

Thermal decomposition of nitramine based energetic materials, i.e., RDX and HMX, is investigated using quantum mechanics calculations. A detailed chemical kinetic mechanism consisting of 409 species and 621 elementary reactions has been developed.

2. Thermophysical properties using molecular dynamics simulations

Classical non-reactive molecular dynamics simulations are performed to calculate temperature dependent thermophysical properties such as density, enthalpy of vaporization, heat capacity, viscosity, and thermal conductivity. Force field parameters are developed from quantum mechanics calculations.

3. Chemical kinetic modeling of HMX

Thermal decomposition of HMX in condensed phase is simulated by solving species conservation equations in the condensed phase and gas phase using the detailed reaction mechanism previously developed.

4. Transport parameters for gas-phase combustion modeling

Intermolecular potential parameters for collision of various organic energetic materials with four different bath gases are developed using quantum mechanics calculations. Lennard-Jones parameters are then calculated and a transport parameters database is developed which is used in gas-phase combustion modeling of RDX in open source chemical kinetics software Cantera.

5. Multiphase combustion modeling of HMX monopropellant

Pressure-dependent burn rate, temperature profiles and species profiles were investigated using a multiphase combustion model for HMX monopropellant utilizing the previously developed kinetics mechanism in the liquid and the gas phase as well thermodynamic and transport properties.