Actions for Study of improved methods for predicting chemical equilibria. Progress report, January 1, 1990--June 30, 1992 [electronic resource].

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Study of improved methods for predicting chemical equilibria. Progress report, January 1, 1990--June 30, 1992 [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 1992.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
30 pages : digital, PDF file
Additional Creators
United States. Department of Energy and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The objective of our research has been to develop computational methods that have the capability of accurately predicting equilibrium constants of typical organic reactions in gas and liquid solution phases. We have chosen Diels-Alder reactions as prototypic systems for the investigation, chiefly because there are an adequate number of reported equilibrium constants for the candidate reactions in both gas and solution phases, which data provides a suitable basis for tests of the developed computational methods. Our approach has been to calculate the standard enthalpies of formation (ΔH{sub f}°) at 298.15K and the standard thermodynamic functions (S°, Cp°, and (H°-H₀°)/T) for a range of temperatures for reactants and products, and from these properties to calculate standard enthalpies, entropies, Gibbs free energies, and equilibrium constants (ΔH{sub T}°, ΔS{sub T}°, and K{sub a}) at various temperatures for the chosen reaction.
Report Numbers
E 1.99:doe/er/13582--6
doe/er/13582--6
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
06/01/1992.
"doe/er/13582--6"
"DE92016974"
Lenz, T.G.; Vaughan, J.D.
Colorado State Univ., Fort Collins, CO (United States)
Type of Report and Period Covered Note
Annual; 01/01/1991 - 12/31/1992
Funding Information
FG02-86ER13582
View MARC record | catkey: 14394835