Modeling the transition from liquid to dense products in shocked benzene with the Gibbs formulation

D. Scott Stewart, Kibaek Lee

Research output: Contribution to journalArticlepeer-review


We have developed a continuum modeling approach grounded in classical physical chemistry, based on the following assumptions: That the states in the material can be represented by local stationary averages of the pressure (stress), temperature, and mass fractions and that the mixture has well-defined molecular components, each with a complete equation of state. Phase changes and chemical changes due to reaction are not in (asymptotically, long-time) equilibrium, since those changes are assumed to occur on much longer time scales than those required for stress and temperature equilibration. The Gibbs formulation can be thought of as a generalization of the classical non-equilibrium formulations used in gaseous, multicomponent combustion theory, but expanded to mixtures with simultaneously present concentrations of solids, liquids and gases. We apply this approach to the important case of shocked liquid benzene that undergoes transition via a net endothermic reaction to a dense products phase, at approximately 13.5 GPa. To do this, we model two phases as individual components in a single material governed by a decomposition reaction that is activated by a shock wave. We compare our simulations with the existing database of quasi-static experiments and recent dynamic experiments carried out at Los Alamos National Laboratory that use embedded particle velocity gauges to infer the rate dependence observed in the formation of dense products.

Original languageEnglish (US)
Article number111786
JournalCombustion and Flame
StatePublished - Feb 2022
Externally publishedYes


  • Benzene
  • Chemical reaction
  • Condensed phase
  • Gibbs
  • Multi-component mixture
  • Phase change
  • Shock

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology
  • General Physics and Astronomy


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