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

Arnaud Borner, Zheng Li, Deboraha Levin

Research output: Contribution to conferencePaper

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 languageEnglish (US)
DOIs
StatePublished - Dec 1 2012
Externally publishedYes
Event50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition - Nashville, TN, United States
Duration: Jan 9 2012Jan 12 2012

Other

Other50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition
CountryUnited States
CityNashville, TN
Period1/9/121/12/12

Fingerprint

Molecular dynamics
Condensation
Evaporation
Water
Rayleigh scattering
Potential energy
Kinetic parameters
Dimers
Water vapor
Specific heat
Computer simulation
Monte Carlo simulation

ASJC Scopus subject areas

  • Aerospace Engineering

Cite this

Borner, A., Li, Z., & Levin, D. (2012). Study of homogeneous condensation of water in supersonic expansions using molecular dynamics. Paper presented at 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition, Nashville, TN, United States. https://doi.org/10.2514/6.2012-229

Study of homogeneous condensation of water in supersonic expansions using molecular dynamics. / Borner, Arnaud; Li, Zheng; Levin, Deboraha.

2012. Paper presented at 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition, Nashville, TN, United States.

Research output: Contribution to conferencePaper

Borner, A, Li, Z & Levin, D 2012, 'Study of homogeneous condensation of water in supersonic expansions using molecular dynamics', Paper presented at 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition, Nashville, TN, United States, 1/9/12 - 1/12/12. https://doi.org/10.2514/6.2012-229
Borner A, Li Z, Levin D. Study of homogeneous condensation of water in supersonic expansions using molecular dynamics. 2012. Paper presented at 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition, Nashville, TN, United States. https://doi.org/10.2514/6.2012-229
Borner, Arnaud ; Li, Zheng ; Levin, Deboraha. / Study of homogeneous condensation of water in supersonic expansions using molecular dynamics. Paper presented at 50th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition, Nashville, TN, United States.
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