Design and Development of Computer-Aided Chemical Systems:  Representation and Balance of Inorganic Chemical Reactions

I. Luque Ruiz,* C. Martínez-Pedrajas, and M. A. Gómez-Nieto
Department of Computing and Numerical Analysis, University of Crdoba, Campus Universitario de Rabanales, Edificio C2, Planta-3, E-14071 Crdoba, Spain
J. Chem. Inf. Comput. Sci., 2000, 40 (3), pp 744–752
DOI: 10.1021/ci990132f
Publication Date (Web): March 1, 2000
Copyright © 2000 American Chemical Society
*

 To whom correspondence should be addressed. Phone:  +34 957 212082. Fax:  +34 957 218630. E-mail:  ma1lurui@uco.es.

,

 E-mail:  mangel@uco.es.

Abstract

A model for the tracking of inorganic chemical reactions is proposed. Designed to acquire, process, and solve a great number of inorganic reactions, this model will hopefully contribute to the development of powerful computer-aided chemistry teaching systems for use within or without the environment of a virtual laboratory. Using full representation of an inorganic reaction to allow the extraction of chemical knowledge, incomplete reactions (where species are absent) may be completed by adding the necessary species, and reactions may be solved and balanced. Various types of reaction are classified, and a layer-based model is defined for the solution of different reaction types, establishing the basis for the construction of a system which, based on a wide set of production rules, is capable of solving an incomplete inorganic chemical reaction.

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History

  • Published In Issue May 22, 2000
  • Received September 16, 1999

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