DOI: 10.1063/1.459372. A model of reactive dynamics in a detonation

A model of reactive dynamics in a detonation

10.1063/1.459372

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Classical trajectories are used to examine the importance of many-body interactions in the chemical reactivity of condensed phase explosives under the high density conditions that are characteristic of a detonation wave. We have constructed a model based on the explosive liquid nitric oxide, and we examine how reactions occur when the system is compressed rapidly to about double liquid density. The probability of reaction is investigated with a realistic potential energy surface that is derived for six atoms but is equally applicable to four atoms. The model was found to have the proper energy characteristics to simulate an explosive material. We find that the probability of forming detonation products is higher for six atoms than for four atoms, ranging from a factor of 4 to a factor of 25 depending on the potential; more than can be accounted for on the basis of a statistical analysis. The details of the trajectories that lead to reaction products differ considerably between the four- and six-atom trials. We found that the four-atom system required higher compressions than the six-atom system for reactions to occur. This seems to indicate that the four-atom system needs a more symmetrical arrangement of bonds to react as compared to scarcely any symmetry requirements for six atoms.

Bibliography

Blais, N. C., & Stine, J. R. (1990). A model of reactive dynamics in a detonation. The Journal of Chemical Physics, 93(11), 7914â7922.

Authors 2

N. C. Blais (first)
J. R. Stine (additional)

References 13 Referenced 9

{'key': '2024021010311901600_r1'}
10.1063/1.447613 / J. Chem. Phys. (1984)
10.1103/PhysRevB.39.1453 / Phys. Rev. B (1989)
{'key': '2024021010311901600_r3a'}
10.1063/1.335454 / J. Appl. Phys. (1985)
10.1103/PhysRevB.33.2350 / Phys. Rev. B (1986)
10.1103/PhysRevB.37.6991 / Phys. Rev. B (1988)
{'key': '2024021010311901600_r5', 'first-page': '137', 'volume': '30', 'year': '1975', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1975)
10.1021/ja00905a002 / J. Am. Chem. Soc. (1963)
{'key': '2024021010311901600_r7', 'first-page': '552', 'volume': '35', 'year': '1929', 'journal-title': 'Z. Electrochem.'} / Z. Electrochem. (1929)
10.1063/1.1749284 / J. Chem. Phys. (1933)
{'key': '2024021010311901600_r9'}
{'key': '2024021010311901600_r10'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:19 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:06 p.m.)
Issued	34 years, 8 months ago (Dec. 1, 1990)
Published	34 years, 8 months ago (Dec. 1, 1990)
Published Print	34 years, 8 months ago (Dec. 1, 1990)

Funders 0

None

BibTeX

@article{Blais_1990, title={A model of reactive dynamics in a detonation}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459372}, DOI={10.1063/1.459372}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Blais, N. C. and Stine, J. R.}, year={1990}, month=dec, pages={7914–7922} }

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