Study of homogeneous condensation of water in supersonic expansions using molecular dynamics

Arnaud Borner; Zheng Li; Deboraha Levin

doi:10.2514/6.2012-229

Study of homogeneous condensation of water in supersonic expansions using molecular dynamics

Arnaud Borner, Zheng Li, Deboraha Levin

Research output: Contribution to conference › Paper › peer-review

Abstract

A model of homogeneous condensation of water vapor in supersonic expansions was revisited to improve the kinetic parameters of smaller clusters. Monte Carlo Canonical Ensemble (MCCE) simulation provided potential energies and constant volume heat capacities for small water clusters. Molecular Dynamics (MD) simulations were carried to study the evaporation of water clusters, and evaporation energies were calculated. It was found that the computed cluster evaporation rates showed good agreement with Unimolecular Dissociation Theory. MCCE and MD results were integrated into direct simulation Monte Carlo simulations. Simulated Rayleigh scattering intensity data and terminal dimer mole fraction data for an expansion flow were compared with experimental data to test the models results.

Original language	English (US)
DOIs	https://doi.org/10.2514/6.2012-229
State	Published - 2012
Externally published	Yes
Event	50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition - Nashville, TN, United States Duration: Jan 9 2012 → Jan 12 2012

Other

Other	50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition
Country/Territory	United States
City	Nashville, TN
Period	1/9/12 → 1/12/12

ASJC Scopus subject areas

Aerospace Engineering

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10.2514/6.2012-229

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title = "Study of homogeneous condensation of water in supersonic expansions using molecular dynamics",

abstract = "A model of homogeneous condensation of water vapor in supersonic expansions was revisited to improve the kinetic parameters of smaller clusters. Monte Carlo Canonical Ensemble (MCCE) simulation provided potential energies and constant volume heat capacities for small water clusters. Molecular Dynamics (MD) simulations were carried to study the evaporation of water clusters, and evaporation energies were calculated. It was found that the computed cluster evaporation rates showed good agreement with Unimolecular Dissociation Theory. MCCE and MD results were integrated into direct simulation Monte Carlo simulations. Simulated Rayleigh scattering intensity data and terminal dimer mole fraction data for an expansion flow were compared with experimental data to test the models results.",

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T1 - Study of homogeneous condensation of water in supersonic expansions using molecular dynamics

AU - Borner, Arnaud

AU - Li, Zheng

AU - Levin, Deboraha

PY - 2012

Y1 - 2012

N2 - A model of homogeneous condensation of water vapor in supersonic expansions was revisited to improve the kinetic parameters of smaller clusters. Monte Carlo Canonical Ensemble (MCCE) simulation provided potential energies and constant volume heat capacities for small water clusters. Molecular Dynamics (MD) simulations were carried to study the evaporation of water clusters, and evaporation energies were calculated. It was found that the computed cluster evaporation rates showed good agreement with Unimolecular Dissociation Theory. MCCE and MD results were integrated into direct simulation Monte Carlo simulations. Simulated Rayleigh scattering intensity data and terminal dimer mole fraction data for an expansion flow were compared with experimental data to test the models results.

AB - A model of homogeneous condensation of water vapor in supersonic expansions was revisited to improve the kinetic parameters of smaller clusters. Monte Carlo Canonical Ensemble (MCCE) simulation provided potential energies and constant volume heat capacities for small water clusters. Molecular Dynamics (MD) simulations were carried to study the evaporation of water clusters, and evaporation energies were calculated. It was found that the computed cluster evaporation rates showed good agreement with Unimolecular Dissociation Theory. MCCE and MD results were integrated into direct simulation Monte Carlo simulations. Simulated Rayleigh scattering intensity data and terminal dimer mole fraction data for an expansion flow were compared with experimental data to test the models results.

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DO - 10.2514/6.2012-229

M3 - Paper

AN - SCOPUS:84872409223

T2 - 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition

Y2 - 9 January 2012 through 12 January 2012

ER -

Study of homogeneous condensation of water in supersonic expansions using molecular dynamics

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