Study of improved methods for predicting chemical equilibria. Progress report, January 1, 1990--June 30, 1992
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 ({Delta}H{sub f}{sup 0}) at 298.15K and the standard thermodynamic functions (S{sup 0}, Cp{sup 0}, and (H{sup 0}-H{sub 0}{sup 0})/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 ({Delta}H{sub T}{sup 0}, {Delta}S{sub T}{sup 0}, and K{sub a}) at various temperatures for the chosen reaction.
- Research Organization:
- Colorado State Univ., Fort Collins, CO (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-86ER13582
- OSTI ID:
- 10158307
- Report Number(s):
- DOE/ER/13582--6; ON: DE92016974
- Country of Publication:
- United States
- Language:
- English
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