@inproceedings{ce1c2c45b22f4a92b81a6f5fee0aaf05,
title = "Ab initio evaluation of reaction rate constants for elementary Al combustion reactions - Part I: Potential energy surface computation",
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.",
author = "Nelson Butuk and Rosemary Berry and Timothy Miller",
year = "2007",
doi = "10.2514/6.2007-5637",
language = "English (US)",
isbn = "1563479036",
series = "Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference",
publisher = "American Institute of Aeronautics and Astronautics Inc.",
pages = "6204--6221",
booktitle = "Collection of Technical Papers - 43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference",
note = "43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference ; Conference date: 08-07-2007 Through 11-07-2007",
}