New techniques for the study of non-equilibrium effects in non-first-order systems

Carmay Lim; Donald G. Truhlar

doi:10.1016/0009-2614(85)80907-6

New techniques for the study of non-equilibrium effects in non-first-order systems

Carmay Lim, Donald G. Truhlar

Chemistry (Twin Cities)

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Abstract

We demonstrate that the phenomenological rate constants for a second-order system far from equilibrium may be calculated by eigenanalysis of a linearized master equation. We also calculate some of these rate constants by a simple iterative method. The results are in good agreement with numerical integration of the non-linear master equation. Furthermore the eigenanalysis provides additional insights into the mechanism of non-equilibrium effects.

Original language	English (US)
Pages (from-to)	253-257
Number of pages	5
Journal	Chemical Physics Letters
Volume	114
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(85)80907-6
State	Published - Mar 1 1985

Bibliographical note

Funding Information:
This work was supportedi n part by the National Science Foundation under grant No. CHE83-17944.

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abstract = "We demonstrate that the phenomenological rate constants for a second-order system far from equilibrium may be calculated by eigenanalysis of a linearized master equation. We also calculate some of these rate constants by a simple iterative method. The results are in good agreement with numerical integration of the non-linear master equation. Furthermore the eigenanalysis provides additional insights into the mechanism of non-equilibrium effects.",

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N2 - We demonstrate that the phenomenological rate constants for a second-order system far from equilibrium may be calculated by eigenanalysis of a linearized master equation. We also calculate some of these rate constants by a simple iterative method. The results are in good agreement with numerical integration of the non-linear master equation. Furthermore the eigenanalysis provides additional insights into the mechanism of non-equilibrium effects.

AB - We demonstrate that the phenomenological rate constants for a second-order system far from equilibrium may be calculated by eigenanalysis of a linearized master equation. We also calculate some of these rate constants by a simple iterative method. The results are in good agreement with numerical integration of the non-linear master equation. Furthermore the eigenanalysis provides additional insights into the mechanism of non-equilibrium effects.

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New techniques for the study of non-equilibrium effects in non-first-order systems

Abstract

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