### 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 language | English (US) |
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State | Published - Dec 1 2000 |

Externally published | Yes |

Event | 34th Thermophysics Conference 2000 - Denver, CO, United States Duration: Jun 19 2000 → Jun 22 2000 |

### Other

Other | 34th Thermophysics Conference 2000 |
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Country | United States |

City | Denver, CO |

Period | 6/19/00 → 6/22/00 |

### Fingerprint

### ASJC Scopus subject areas

- Aerospace Engineering
- Mechanical Engineering
- Condensed Matter Physics

### Cite this

*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.

Research output: Contribution to conference › Paper

}

TY - CONF

T1 - Modeling of OH vibrational distributions using molecular dynamics with the direct simulation Monte Carlo method

AU - Levin Fliflet, Deborah

AU - Gimeishein, Sergey F.

PY - 2000/12/1

Y1 - 2000/12/1

N2 - 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.

AB - 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.

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M3 - Paper

AN - SCOPUS:84894567139

ER -