Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins

Tong Zhu, Zheng Li, Deborah A. Levin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A high fidelity internal energy relaxation model for N2-N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.

Original languageEnglish (US)
Title of host publication30th International Symposium on Rarefied Gas Dynamics, RGD 2016
EditorsHenning Struchtrup, Andrew Ketsdever
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735414488
DOIs
StatePublished - Nov 15 2016
Event30th International Symposium on Rarefied Gas Dynamics, RGD 2016 - Victoria, Canada
Duration: Jul 10 2016Jul 15 2016

Publication series

NameAIP Conference Proceedings
Volume1786
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other30th International Symposium on Rarefied Gas Dynamics, RGD 2016
CountryCanada
CityVictoria
Period7/10/167/15/16

Fingerprint

hypersonic shock
potential energy
relaxation time
reacting flow
simulation
cross sections
molecular relaxation
internal energy
surface energy
vibration mode
trajectories
molecular dynamics
energy
profiles

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Zhu, T., Li, Z., & Levin, D. A. (2016). Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins. In H. Struchtrup, & A. Ketsdever (Eds.), 30th International Symposium on Rarefied Gas Dynamics, RGD 2016 [150008] (AIP Conference Proceedings; Vol. 1786). American Institute of Physics Inc.. https://doi.org/10.1063/1.4967649

Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins. / Zhu, Tong; Li, Zheng; Levin, Deborah A.

30th International Symposium on Rarefied Gas Dynamics, RGD 2016. ed. / Henning Struchtrup; Andrew Ketsdever. American Institute of Physics Inc., 2016. 150008 (AIP Conference Proceedings; Vol. 1786).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Zhu, T, Li, Z & Levin, DA 2016, Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins. in H Struchtrup & A Ketsdever (eds), 30th International Symposium on Rarefied Gas Dynamics, RGD 2016., 150008, AIP Conference Proceedings, vol. 1786, American Institute of Physics Inc., 30th International Symposium on Rarefied Gas Dynamics, RGD 2016, Victoria, Canada, 7/10/16. https://doi.org/10.1063/1.4967649
Zhu T, Li Z, Levin DA. Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins. In Struchtrup H, Ketsdever A, editors, 30th International Symposium on Rarefied Gas Dynamics, RGD 2016. American Institute of Physics Inc. 2016. 150008. (AIP Conference Proceedings). https://doi.org/10.1063/1.4967649
Zhu, Tong ; Li, Zheng ; Levin, Deborah A. / Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins. 30th International Symposium on Rarefied Gas Dynamics, RGD 2016. editor / Henning Struchtrup ; Andrew Ketsdever. American Institute of Physics Inc., 2016. (AIP Conference Proceedings).
@inproceedings{9955f8d6300347588afa410db2067879,
title = "Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins",
abstract = "A high fidelity internal energy relaxation model for N2-N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.",
author = "Tong Zhu and Zheng Li and Levin, {Deborah A.}",
year = "2016",
month = "11",
day = "15",
doi = "10.1063/1.4967649",
language = "English (US)",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
editor = "Henning Struchtrup and Andrew Ketsdever",
booktitle = "30th International Symposium on Rarefied Gas Dynamics, RGD 2016",

}

TY - GEN

T1 - Coarse-grained model for N2-N relaxation in hypersonic shock conditions using two-dimensional bins

AU - Zhu, Tong

AU - Li, Zheng

AU - Levin, Deborah A.

PY - 2016/11/15

Y1 - 2016/11/15

N2 - A high fidelity internal energy relaxation model for N2-N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.

AB - A high fidelity internal energy relaxation model for N2-N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.

UR - http://www.scopus.com/inward/record.url?scp=85008952955&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85008952955&partnerID=8YFLogxK

U2 - 10.1063/1.4967649

DO - 10.1063/1.4967649

M3 - Conference contribution

AN - SCOPUS:85008952955

T3 - AIP Conference Proceedings

BT - 30th International Symposium on Rarefied Gas Dynamics, RGD 2016

A2 - Struchtrup, Henning

A2 - Ketsdever, Andrew

PB - American Institute of Physics Inc.

ER -