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Title: Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

Abstract

Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.

Authors:
 [1]; ;  [2]
  1. Istituto di Metodologie Inorganiche e dei Plasmi, Consiglio Nazionale delle Ricerche– Via G. Amendola 122, 70125 Bari (Italy)
  2. Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano–Via La Masa 34, 20156 Milano (Italy)
Publication Date:
OSTI Identifier:
22405051
Resource Type:
Journal Article
Journal Name:
Physics of Fluids (1994)
Additional Journal Information:
Journal Volume: 27; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1070-6631
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; COLLISIONS; COMPUTERIZED SIMULATION; DEGREES OF FREEDOM; EXPERIMENTAL DATA; FLUID MECHANICS; MOLECULAR BEAMS; MONTE CARLO METHOD; OXYGEN; PARALLEL PROCESSING; POTENTIAL ENERGY; SCATTERING; TEMPERATURE RANGE 0400-1000 K; TRAJECTORIES

Citation Formats

Bruno, Domenico, E-mail: domenico.bruno@cnr.it, Frezzotti, Aldo, E-mail: aldo.frezzotti@polimi.it, and Ghiroldi, Gian Pietro, E-mail: gpghiro@gmail.com. Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo. United States: N. p., 2015. Web. doi:10.1063/1.4921157.
Bruno, Domenico, E-mail: domenico.bruno@cnr.it, Frezzotti, Aldo, E-mail: aldo.frezzotti@polimi.it, & Ghiroldi, Gian Pietro, E-mail: gpghiro@gmail.com. Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo. United States. doi:10.1063/1.4921157.
Bruno, Domenico, E-mail: domenico.bruno@cnr.it, Frezzotti, Aldo, E-mail: aldo.frezzotti@polimi.it, and Ghiroldi, Gian Pietro, E-mail: gpghiro@gmail.com. Fri . "Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo". United States. doi:10.1063/1.4921157.
@article{osti_22405051,
title = {Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo},
author = {Bruno, Domenico, E-mail: domenico.bruno@cnr.it and Frezzotti, Aldo, E-mail: aldo.frezzotti@polimi.it and Ghiroldi, Gian Pietro, E-mail: gpghiro@gmail.com},
abstractNote = {Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.},
doi = {10.1063/1.4921157},
journal = {Physics of Fluids (1994)},
issn = {1070-6631},
number = 5,
volume = 27,
place = {United States},
year = {2015},
month = {5}
}