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A theoretical equation of state for detonation products is described that places particular emphasis on the characterization of small carbon clusters (20{angstrom}--50{angstrom} in diameter) in the products. Diamond clusters are modeled with the dangling bonds on the surface atoms (up to 30% of the cluster) capped by various radicals composed of C, H, N, and O from the background molecular fluid mixture. Free energy methods for the surface groups are used to determine the chemical equilibrium composition of the cluster surface as well as the surrounding molecular fluid mixture. The surface composition shows dramatic changes in composition over some regions and varies slowly in others. A perturbation theory approach is used for the mixture of molecular fluids that also includes features based on Monte Carlo simulations.

A theoretical equation of state for detonation products with chemical equilibrium composition of the surface of small carbon clusters