State-resolved transport collision integrals for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">O</mml:mi><mml:mo>+</mml:mo><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>system

Subramaniam, Sharanya; Jaffe, Richard L.; Stephani, Kelly A.

doi:10.1103/physrevfluids.5.113402

Cited by 9 publications

(3 citation statements)

References 78 publications

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“…Only recently, studies have been conducted to obtain transport phenomena from first-principles potential surfaces. Although shear viscosity has received some particular attention, 21–24 we devised a novel approach using the direct molecular simulation (DMS) method to estimate thermal conductivity from ab initio PESs. 25…”

Section: Introductionmentioning

confidence: 99%

First-principles predictions for shear viscosity of air components at high temperature

Valentini

Verhoff

Grover

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

First-principles predictions for shear viscosity of air components at high temperature

Valentini

Verhoff

Grover

et al. 2023

Phys. Chem. Chem. Phys.

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“…In 2017, Varga et al used more accurate extended multistate complete active space second-order perturbation theory to obtain energies for low-lying nine electronic states of single, triplet, and quintet A′ and A″ configurations, which were then fitted to the PESs of the O + O 2 reaction . All of these PESs lay a foundation for studies on the dynamics of the O + O 2 reaction. − …”

Section: Introductionmentioning

confidence: 99%

Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O₂ Collision Dissociation Reactions

Yang,

Li,

et al. 2024

J. Phys. Chem. A

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“…Although the motivation for the present work is the modeling of high-energy electronically inelastic collisions, we alert the reader to recent work [2,[5][6][7][8][9][10][11][12][13][14][15][16][17] on electronically adiabatic O 2 + O collisions.…”

Section: Introductionmentioning

confidence: 99%

Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled ³ A′ states of O₃

et al. 2022

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Dissociation and energy transfer in high-energy collisions of O2 playimportant roles in simulating thermal energy content and heat flux in flows around hypersonicvehicles. Furthermore, atomic oxygen reactions on the vehicle surface are an importantcontributor to heat shield erosion. Molecular dynamics modeling is needed to better understandthe relevant rate processes. Because it is necessary to model the gas flows in high-temperatureshock waves, electronically excited states of O2 and O can be populated, and molecular dynamicssimulations should include collisions of electronically excited species and electronicallynonadiabatic collisions. This requires potential energy surfaces and state couplings for many energetically accessible electronic states. Here we report a systematic strategy to calculate such surfaces and couplings. We have applied this method to the fourteen lowest-energy potential energy surfaces in the 3A′ manifold of O3, and we report a neural-network fit to diabatic potential energy matrix (DPEM). We illustrate the use of the resulting DPEM by carrying out semiclassical dynamics calculations of cross sections for excitation of O2 inat two collision energies; these dynamics calculations are carried out by the 3A′ collisions with Ocurvature-driven coherent switching with decay of mixing method.

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State-resolved transport collision integrals for theO+O2system

Cited by 9 publications

References 78 publications

First-principles predictions for shear viscosity of air components at high temperature

First-principles predictions for shear viscosity of air components at high temperature

Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O₂ Collision Dissociation Reactions

Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled ³ A′ states of O₃

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State-resolved transport collision integrals for theO+O2system

Cited by 9 publications

References 78 publications

First-principles predictions for shear viscosity of air components at high temperature

First-principles predictions for shear viscosity of air components at high temperature

Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O2 Collision Dissociation Reactions

Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled 3 A′ states of O3

Contact Info

Product

Resources

About

Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O₂ Collision Dissociation Reactions

Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled ³ A′ states of O₃