Nonequilibrium internal energy distributions during dissociation

Narendra Singh, Thomas Schwartzentruber

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


In this work, we propose a model for nonequilibrium vibrational and rotational energy distributions in nitrogen using surprisal analysis. The model is constructed by using data from direct molecular simulations (DMSs) of rapidly heated nitrogen gas using an ab initio potential energy surface (PES). The surprisalbased model is able to capture the overpopulation of high internal energy levels during the excitation phase and also the depletion of high internal energy levels during the quasi-steady-state (QSS) dissociation phase. Due to strong coupling between internal energy and dissociation chemistry, such non-Boltzmann effects can influence the overall dissociation rate in the gas. Conditions representative of the flow behind strong shockwaves, relevant to hypersonic flight, are analyzed. The surprisal-based model captures important molecular-level nonequilibrium physics, yet the simple functional form leads to a continuum-level expression that now accounts for the underlying energy distributions and their coupling to dissociation.

Original languageEnglish (US)
Pages (from-to)47-52
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number1
StatePublished - Jan 2 2018

Bibliographical note

Funding Information:
ACKNOWLEDGMENTS. This work was supported by Air Force Office of Scientific Research Grant FA9550-16-1-0161 and was also partially supported by Air Force Research Laboratory Grant FA9453-17-1-0101.


  • High-temperature thermochemistry
  • Hypersonic flows
  • Nonequilibrium distribution
  • Shock waves
  • Surprisal analysis


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