Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I: Potential energy surface computation

Nelson Butuk, Rosemary Berry, Timothy Francis Miller

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

Abstract

This paper presents preliminary results of the overall objectives of developing reduced kinetic models for the complex mechanism involved in the combustion of Al/Mg particles in steam oxidizing environments. This mechanism will consist of many species and elementary reactions. Some of these elementary reactions can be identified from literature, which is currently limited. Described in this paper is the basic approach followed in order to determine rate constants of elementary reactions from first principles termed Ab Initio molecular computations. Presented are preliminary results obtained inorder to determine the potential energy surface of the unknown elementary reaction. Full results will be presented in a followup paper as Part II of this initial paper.

Original languageEnglish (US)
Title of host publicationCollection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference
Pages6204-6221
Number of pages18
Volume6
StatePublished - 2007
Event43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference - Cincinnati, OH, United States
Duration: Jul 8 2007Jul 11 2007

Other

Other43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference
CountryUnited States
CityCincinnati, OH
Period7/8/077/11/07

Fingerprint

potential energy
reaction rate
reaction kinetics
combustion
kinetics
evaluation
steam
rate
particle

All Science Journal Classification (ASJC) codes

  • Space and Planetary Science

Cite this

Butuk, N., Berry, R., & Miller, T. F. (2007). Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I: Potential energy surface computation. In Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference (Vol. 6, pp. 6204-6221)
Butuk, Nelson ; Berry, Rosemary ; Miller, Timothy Francis. / Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I : Potential energy surface computation. Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference. Vol. 6 2007. pp. 6204-6221
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Butuk, N, Berry, R & Miller, TF 2007, Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I: Potential energy surface computation. in Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference. vol. 6, pp. 6204-6221, 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference, Cincinnati, OH, United States, 7/8/07.

Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I : Potential energy surface computation. / Butuk, Nelson; Berry, Rosemary; Miller, Timothy Francis.

Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference. Vol. 6 2007. p. 6204-6221.

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

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AB - This paper presents preliminary results of the overall objectives of developing reduced kinetic models for the complex mechanism involved in the combustion of Al/Mg particles in steam oxidizing environments. This mechanism will consist of many species and elementary reactions. Some of these elementary reactions can be identified from literature, which is currently limited. Described in this paper is the basic approach followed in order to determine rate constants of elementary reactions from first principles termed Ab Initio molecular computations. Presented are preliminary results obtained inorder to determine the potential energy surface of the unknown elementary reaction. Full results will be presented in a followup paper as Part II of this initial paper.

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Butuk N, Berry R, Miller TF. Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I: Potential energy surface computation. In Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference. Vol. 6. 2007. p. 6204-6221