Detonation temperature of high explosives from structural parameters.

Area of Science:

• Physical Chemistry
• Materials Science
• Chemical Engineering

Background:

• Accurate prediction of detonation temperature is crucial for understanding and mitigating risks associated with high explosives.
• Existing methods often rely on complex thermodynamic calculations and detailed knowledge of heat contents, limiting their practical application.

Purpose of the Study:

• To introduce a new, simplified scheme for calculating the detonation temperature of various high explosives.
• To establish a correlation based on fundamental chemical and structural parameters, avoiding complex thermochemical data.

Main Methods:

• Developed a new calculation scheme based on the ratios of oxygen to carbon and hydrogen to oxygen.
• Incorporated specific structural parameters of energetic compounds into an empirical correlation.
• Validated the method by comparing calculated detonation temperatures against experimental data and established computational models (BKWR and BKWS equations of state).

Main Results:

• The new method accurately predicts detonation temperatures for pure explosives and formulations.
• Calculated temperatures show good agreement with measured values and complex computer codes.
• The root-mean-square (rms) percent deviation from measured values was 4.6% for the new method, compared to 14.2% for BKWR and 4.6% for BKWS.

Conclusions:

• The proposed empirical correlation provides a reliable and straightforward approach for estimating detonation temperatures.
• This method simplifies the prediction of detonation temperature for energetic materials, offering a valuable tool for safety and design.
• The accuracy of the new method is comparable to sophisticated computational approaches.