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Title: Three-dimensional analytic probabilities of coupled vibrational-rotational-translational energy transfer for DSMC modeling of nonequilibrium flows

A three-dimensional, nonperturbative, semiclassical analytic model of vibrational energy transfer in collisions between a rotating diatomic molecule and an atom, and between two rotating diatomic molecules (Forced Harmonic Oscillator–Free Rotation model) has been extended to incorporate rotational relaxation and coupling between vibrational, translational, and rotational energy transfer. The model is based on analysis of semiclassical trajectories of rotating molecules interacting by a repulsive exponential atom-to-atom potential. The model predictions are compared with the results of three-dimensional close-coupled semiclassical trajectory calculations using the same potential energy surface. The comparison demonstrates good agreement between analytic and numerical probabilities of rotational and vibrational energy transfer processes, over a wide range of total collision energies, rotational energies, and impact parameter. The model predicts probabilities of single-quantum and multi-quantum vibrational-rotational transitions and is applicable up to very high collision energies and quantum numbers. Closed-form analytic expressions for these transition probabilities lend themselves to straightforward incorporation into DSMC nonequilibrium flow codes.
Authors:
 [1]
  1. Nonequilibrium Thermodynamics Laboratory, Department of Mechanical and Aerospace Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)
Publication Date:
OSTI Identifier:
22257007
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physics of Fluids (1994); Journal Volume: 26; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COLLISIONS; COUPLING; ENERGY TRANSFER; IMPACT PARAMETER; MOLECULES; POTENTIAL ENERGY; PROBABILITY; QUANTUM NUMBERS; RELAXATION; ROTATION; SEMICLASSICAL APPROXIMATION; SIMULATION