Adaptive coarse graining method for energy transfer and dissociation kinetics of polyatomic species

A. Sahai, B. Lopez, C. O. Johnston, M. Panesi

Research output: Contribution to journalArticlepeer-review


A novel reduced-order method is presented for modeling reacting flows characterized by strong non-equilibrium of the internal energy level distribution of chemical species in the gas. The approach seeks for a reduced-order representation of the distribution function by grouping individual energy states into macroscopic bins, and then reconstructing state population using the maximum entropy principle. This work introduces an adaptive grouping methodology to identify and lump together groups of states that are likely to equilibrate faster with respect to each other. To this aim, two algorithms have been considered: the modified island algorithm and the spectral clustering method. Both methods require a measure of dissimilarity between internal energy states. This is achieved by defining "metrics" based on the strength of the elementary rate coefficients included in the state-specific kinetic mechanism. Penalty terms are used to avoid grouping together states characterized by distinctively different energies. The two methods are used to investigate excitation and dissociation of N2 (Σg+1) molecules due to interaction with N(Su4) atoms in an ideal chemical reactor. The results are compared with a direct numerical simulation of the state-specific kinetics obtained by solving the master equations for the complete set of energy levels. It is found that adaptive grouping techniques outperform the more conventional uniform energy grouping algorithm by providing a more accurate description of the distribution function, mole fraction and energy profiles during non-equilibrium relaxation.

Original languageEnglish (US)
Article number054107
JournalJournal of Chemical Physics
Issue number5
StatePublished - Aug 7 2017

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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