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

Description: 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 compu… more
Date: June 1, 1992
Creator: Lenz, T. G. & Vaughan, J. D.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
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Study of improved methods for predicting chemical equilibria. Final report, January 1, 1990--March 31, 1993

Description: Objective was to develop computational methods for equilibrium constants of Diels-Alder reactions in gas and liquid solution phases. Approach was to calculate standard enthalpies of formation at 298 K and standard thermodynamic functions for a range of temperatures for reactants and products, and then to calculate standard enthalpies, entropies, Gibbs free energies, and equilibrium constants at various temperatures.
Date: September 1, 1993
Creator: Lenz, T. G. & Vaughan, J. D.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Study of improved methods for predicting chemical equilibria

Description: 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 compu… more
Date: June 1, 1992
Creator: Lenz, T. G. & Vaughan, J. D.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Study of Improved Methods for Predicting Chemical Equilibria. Final Technical Report, April 1, 1993--August 31, 1997

Description: A long-standing goal of chemical engineers and chemists has been the development of techniques for accurate prediction of the thermodynamic properties of isolated molecules. The thermochemical functions for an ideal gas then provide a means of computing chemical equilibria, and such computations can be extended to condensed phase chemical equilibria with appropriate physical property data. Such capability for predicting diverse chemical equilibria is important in today`s competitive internation… more
Date: October 1, 1997
Creator: Lenz, T.G. & Vaughan, J.D.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

The land component of the global climate system with adequate spatial resolution. Final report, September 1, 1991--August 31, 1994

Description: The focus of the work done under this grant has been to couple global circulation models (in particular, the National Center for Atmospheric Research (NCAR) Community Climate Model Version 2 (CCM2)) to a land-surface model at a much finer mesh than that used for the atmospheric processes. The end objective has been to incorporate into the CHAMMP modeling system a state-of-the-art land model on a mesh independent of the atmospheric model resolution. Efforts have emphasized the following: develop… more
Date: November 30, 1994
Creator: Dickinson, R. E.; Hahmann, A. N.; Zeng, X.; Chen, M.; Vaughan, J. & Auvine, B. A.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
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