Computational chemistry
Developing powerful computational tools that enable us to model and predict the complexities of high explosives at a fundamental physics and chemistry level
The ability to predict the detonation properties for any mixture, such as its pressure, temperature, detonation energy, and rate of energy release, is critical to the safe and efficient use of explosives.
Our group develops chemical simulation codes, such as Cheetah, to mimic the extremely rapid physical and chemical detonation processes of energetic materials. We routinely update the codes to incorporate new theoretical and experimental results relevant for the physics and chemistry of high-pressure and temperature phenomena.
Our codes can be used to model and simulate incredibly complex systems that would be too expensive, impractical, or impossible to physically demonstrate, and accelerate the assessment and optimization of candidate materials and system configurations.

