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  Home > JCE Print > Journal of Chemical Education > Issues > 1998  > July  >
In the Classroom
Teaching Theoretical Physical Chemistry: Density Functional Theory and the Taylor Expansion of the van der Waals Free Energy
Brian G. Moore and John D. Mize
Penn State Erie, Division of Science, The Behrend College, Station Road, Erie, PA 16563-0203
Cover
July 1998
Vol. 75 No. 7
p. 858
Abstract
We present a simple demonstration of classical density-functional theory. The starting point is the free energy derived from the van der Waals equation and the familiar gas-liquid phase transition associated with this famous equation. We then construct an approximate free energy by Taylor expansion, illustrating the ideas behind the functional methods used in modern density-functional theory. This presentation also illustrates some of the issues involved in starting a theoretical research project involving undergraduates.
Supplement
Instructions for the students and notes for the instructor are available.
*  Contents
*  Download
supp858.pdf
More Information
*  Citation
 Moore, Brian G.; Mize, John D. J. Chem. Educ. 1998 75 858.
*  Keywords
 Physical Chemistry, Theoretical Chemistry, Thermodynamics, Undergraduate Research
*  History
 Created:
Last Updated:		 June 22, 1999
November 22, 2005
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