Theoretical Chemistry Accounts

, Volume 120, Issue 1, pp 37–43

Improved wood–kirkwood detonation chemical kinetics

Regular Article

DOI: 10.1007/s00214-007-0303-9

Cite this article as:
Glaesemann, K.R. & Fried, L.E. Theor Chem Account (2008) 120: 37. doi:10.1007/s00214-007-0303-9


We report an improved implementation of the Wood–Kirkwood kinetic detonation model based on a multi-species Buckingham exponential-6 equation of state (EOS) and multiple reaction rate laws. The exp-6 EOS allows for treatment of chemical systems at a statistical mechanics level, instead of an atomistic level. Finite global rate laws are used for the slowest chemical reactions. Other reactions are given infinite rates and are kept in constant thermodynamic equilibrium. The global rates do not necessarily correspond to a specific physical process, but rather to the sum total of slow physical processes. We model ideal and non-ideal composite energetic materials. We find that using the exp-6 non-ideal model improves the accuracy. The detonation velocity as a function of charge radius is also correctly reproduced.


Detonation Kinetics Explosive Exponential-6 

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Energetic Materials Center, Chemistry, Materials, and Life Sciences DirectorateLawrence Livermore National LaboratoryLivermoreUSA

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