Java Classes for Managing Chemical Information and Solving Generalized Equilibrium Problems

David N. Blauch
Department of Chemistry, Davidson College, P.O. Box 7120, Davidson, North Carolina 28115
J. Chem. Inf. Comput. Sci., 2002, 42 (2), pp 143–146
DOI: 10.1021/ci010074+
Publication Date (Web): January 18, 2002
Copyright © 2002 American Chemical Society

 Corresponding author phone:  (704) 894-2308; e-mail:  dablauch@ davidson.edu.

Abstract

Java classes have been created for organizing chemical information and solving generalized equilibrium problems. An object-oriented approach is employed for the organization and manipulation of chemical information. Classes have been created to represent chemical species, phases, and chemical reactions. The representation of the entire chemical system is encapsulated in the ChemSystem class. The Equilibria class provides methods for analyzing a chemical system, as described by a ChemSystem object, and determining the amounts of each species in the system at equilibrium. The ChemEquilibria applet has been created to facilitate deployment of this software over the World Wide Web.

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History

  • Published In Issue March 25, 2002
  • Received August 7, 2001

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