Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

Donald G. Truhlar; Normand C. Blais; Jean Christophe J. Hajduk; John H. Kiefer

doi:10.1016/0009-2614(79)87031-1

Monte Carlo trajectory study of Ar + H₂ collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

Donald G. Truhlar, Normand C. Blais, Jean Christophe J. Hajduk, John H. Kiefer

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

Thermally averaged rate coefficients for vibrational state changes and dissociation from individual vibrational levels in H₂-Ar collissions at 4500 K are derived from Monte Carlo quasiclassical trajectory calculations. The rate matrix is completed by linear surprisal interpolation. Relaxation times, induction times, and steady dissociation rates simulating a shock wave experiment are calculated by a matrix-eigenvalue solution of the master equation. Rotational equilibrium is assumed, but vibrational nonequilibrium effects are included in full. The resulting steady dissociation rates are only about 30% less than at equilibrium.

Original language	English (US)
Pages (from-to)	337-343
Number of pages	7
Journal	Chemical Physics Letters
Volume	63
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(79)87031-1
State	Published - May 15 1979

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation under gram no_ CHE77-27415 and was aIso performed in part under the auspices of the United States Department of Energy_

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10.1016/0009-2614(79)87031-1

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title = "Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation",

abstract = "Thermally averaged rate coefficients for vibrational state changes and dissociation from individual vibrational levels in H2-Ar collissions at 4500 K are derived from Monte Carlo quasiclassical trajectory calculations. The rate matrix is completed by linear surprisal interpolation. Relaxation times, induction times, and steady dissociation rates simulating a shock wave experiment are calculated by a matrix-eigenvalue solution of the master equation. Rotational equilibrium is assumed, but vibrational nonequilibrium effects are included in full. The resulting steady dissociation rates are only about 30\% less than at equilibrium.",

author = "Truhlar, \{Donald G.\} and Blais, \{Normand C.\} and Hajduk, \{Jean Christophe J.\} and Kiefer, \{John H.\}",

note = "Funding Information: This work was supported in part by the National Science Foundation under gram no\_ CHE77-27415 and was aIso performed in part under the auspices of the United States Department of Energy\_",

year = "1979",

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T1 - Monte Carlo trajectory study of Ar + H2 collisions

T2 - Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

AU - Truhlar, Donald G.

AU - Blais, Normand C.

AU - Hajduk, Jean Christophe J.

AU - Kiefer, John H.

N1 - Funding Information: This work was supported in part by the National Science Foundation under gram no_ CHE77-27415 and was aIso performed in part under the auspices of the United States Department of Energy_

PY - 1979/5/15

Y1 - 1979/5/15

N2 - Thermally averaged rate coefficients for vibrational state changes and dissociation from individual vibrational levels in H2-Ar collissions at 4500 K are derived from Monte Carlo quasiclassical trajectory calculations. The rate matrix is completed by linear surprisal interpolation. Relaxation times, induction times, and steady dissociation rates simulating a shock wave experiment are calculated by a matrix-eigenvalue solution of the master equation. Rotational equilibrium is assumed, but vibrational nonequilibrium effects are included in full. The resulting steady dissociation rates are only about 30% less than at equilibrium.

AB - Thermally averaged rate coefficients for vibrational state changes and dissociation from individual vibrational levels in H2-Ar collissions at 4500 K are derived from Monte Carlo quasiclassical trajectory calculations. The rate matrix is completed by linear surprisal interpolation. Relaxation times, induction times, and steady dissociation rates simulating a shock wave experiment are calculated by a matrix-eigenvalue solution of the master equation. Rotational equilibrium is assumed, but vibrational nonequilibrium effects are included in full. The resulting steady dissociation rates are only about 30% less than at equilibrium.

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