Influence of ab initio chemistry models on simulations of the Ionian atmosphere

The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N2(Σg+1)-N2(Σg+1) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections.

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Influence of ab initio chemistry models on simulations of the Ionian atmosphere

Cited by 3 publications

References 23 publications

A post-collision internal energy model for O(3P) + SO2(X,1A1
Parsons
¹
,
Levin
²

2014
Chemical Physics
1
0
0
0
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A post-collision internal energy model for O(3P) + SO2(X,1A1
Parsons
¹
,
Levin
²

2014
Chemical Physics
1
0
0
0
View full text Add to dashboard Cite

The time variation of atomic oxygen emission around Io during a volcanic event observed with Hisaki/EXCEED

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo

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Influence of ab initio chemistry models on simulations of the Ionian atmosphere

Cited by 3 publications

References 23 publications

A post-collision internal energy model for O(3P) + SO2(X,1A1Parsons1, Levin2 2014Chemical Physics1000View full textAdd to dashboardCite

A post-collision internal energy model for O(3P) + SO2(X,1A1Parsons1, Levin2 2014Chemical Physics1000View full textAdd to dashboardCite

The time variation of atomic oxygen emission around Io during a volcanic event observed with Hisaki/EXCEED

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo

Contact Info

Product

Resources

About

A post-collision internal energy model for O(3P) + SO2(X,1A1
Parsons
¹
,
Levin
²

2014
Chemical Physics
1
0
0
0
View full text Add to dashboard Cite

A post-collision internal energy model for O(3P) + SO2(X,1A1
Parsons
¹
,
Levin
²

2014
Chemical Physics
1
0
0
0
View full text Add to dashboard Cite