Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method

Deborah Levin Fliflet, Sergey F. Gimeishein

Research output: Contribution to conferencePaper

Abstract

A semi-classical molecular dynamics approach is used to model the dissociation of water to form the hydroxyl radical. The unimolecular dissociation of water is used to model the probability of reaction as well as determine the product OH translational, vibrational, and rotational energy distributions. The altitudes of interest are between 80 to 100 km, so that a rarefied gas dynamics technique must be used. The molecular dynamics probabilities of reactions and product distributions will be used in the direct simulation Monte Carlo method to model spatial distribution and temperatures of OH in the bow-shock of a 5 km/sec vehicle. Ultraviolet spectra of the OH(X → A) transition will be modeled and compared with data from the Bow Shock Ultraviolet Flight Experiment 2. The flow and spectral modeling shows that the use of fundamental water dis-sociation probabilities and product distributions is crucial in predicting the OH vibronic spectra. Excellent agreement of the spectral features between theory and experiment is obtained.

Original languageEnglish (US)
StatePublished - Dec 1 2000
Externally publishedYes
Event34th Thermophysics Conference 2000 - Denver, CO, United States
Duration: Jun 19 2000Jun 22 2000

Other

Other34th Thermophysics Conference 2000
CountryUnited States
CityDenver, CO
Period6/19/006/22/00

Fingerprint

Monte Carlo method
Molecular dynamics
Monte Carlo methods
bows
molecular dynamics
products
rarefied gas dynamics
shock
dissociation
water
Water
simulation
Gas dynamics
hydroxyl radicals
ultraviolet spectra
Spatial distribution
energy distribution
spatial distribution
vehicles
Experiments

ASJC Scopus subject areas

  • Aerospace Engineering
  • Mechanical Engineering
  • Condensed Matter Physics

Cite this

Levin Fliflet, D., & Gimeishein, S. F. (2000). Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method. Paper presented at 34th Thermophysics Conference 2000, Denver, CO, United States.

Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method. / Levin Fliflet, Deborah; Gimeishein, Sergey F.

2000. Paper presented at 34th Thermophysics Conference 2000, Denver, CO, United States.

Research output: Contribution to conferencePaper

Levin Fliflet, D & Gimeishein, SF 2000, 'Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method', Paper presented at 34th Thermophysics Conference 2000, Denver, CO, United States, 6/19/00 - 6/22/00.
Levin Fliflet D, Gimeishein SF. Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method. 2000. Paper presented at 34th Thermophysics Conference 2000, Denver, CO, United States.
Levin Fliflet, Deborah ; Gimeishein, Sergey F. / Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method. Paper presented at 34th Thermophysics Conference 2000, Denver, CO, United States.
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