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Title: Fluctuating hydrodynamics of multi-species reactive mixtures

We formulate and study computationally the fluctuating compressible Navier-Stokes equations for reactive multi-species fluid mixtures. We contrast two different expressions for the covariance of the stochastic chemical production rate in the Langevin formulation of stochastic chemistry, and compare both of them to predictions of the chemical master equation for homogeneous well-mixed systems close to and far from thermodynamic equilibrium. We develop a numerical scheme for inhomogeneous reactive flows, based on our previous methods for non-reactive mixtures [Balakrishnan , Phys. Rev. E 89, 013017 (2014)]. We study the suppression of non-equilibrium long-ranged correlations of concentration fluctuations by chemical reactions, as well as the enhancement of pattern formation by spontaneous fluctuations. Good agreement with available theory demonstrates that the formulation is robust and a useful tool in the study of fluctuations in reactive multi-species fluids. At the same time, several problems with Langevin formulations of stochastic chemistry are identified, suggesting that future work should examine combining Langevin and master equation descriptions of hydrodynamic and chemical fluctuations.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, New York 10012 (United States)
  2. Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena, California 91109 (United States)
  3. Department of Physics and Astronomy, San Jose State University, 1 Washington Square, San Jose, California 95192 (United States)
  4. Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
22415962
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL REACTIONS; CHEMISTRY; COMPARATIVE EVALUATIONS; CONCENTRATION RATIO; CORRELATIONS; EQUILIBRIUM; FLUCTUATIONS; FLUIDS; HYDRODYNAMICS; MIXTURES; NAVIER-STOKES EQUATIONS; STOCHASTIC PROCESSES