Series: energetic-materials-research
Starting from quantum mechanics calculations of individual bond-breaking events and ending with a model that correctly predicts burn rates across pressures — this is the story of assembling a first-principles combustion model for HMX, and what it took to make the pieces fit together.
Series: energetic-materials-research
Before you can model or predict the combustion of an energetic material, you have to know what actually happens at the molecular level when it starts to break down. This is the story of using quantum mechanics calculations to answer that question for RDX and HMX — two of the most important explosives and propellant ingredients in use today.
Detailed reaction mechanisms are physically accurate but computationally intractable in engineering simulation. This is the story of two methods — tabulated chemistry and machine learning tabulation — that recover that accuracy at engineering speeds, and what they enable for engine design and emissions prediction.