Study of improved methods for predicting chemical equilibria: Composite technical progress report, July 1, 1986--June 30, 1989

Technical Report · Sun Jan 01 00:00:00 EST 1989

DOI:https://doi.org/10.2172/5924492· OSTI ID:5924492

Lenz, T. G.; Vaughan, J. D.

Our research involves developing general computational methods for predicting the thermodynamic properties of condensed state chemically reactive systems. The overall effort has encompassed both computer studies, and parallel laboratory experimental work to support our evolving computational models. To date, we have demonstrated the soundness of molecular mechanics/force-field techniques for accurate prediction of the thermodynamic properties of chemically reactive systems. We have worked extensively with three molecular mechanics models, Boyd's MOLBD3, Allinger's MMP2 and the Warshel/Lifson/Karplus QCFF/PI program. No one of these programs at present has general full thermodynamic output capability. We are well on the way toward modifying QCFF/PI for such full thermodynamic capability. Our supporting laboratory studies have involved careful bomb calorimetry for ..delta..H/sub f//sup 0/ information, x-ray structure determination for accurate molecular geometry data, and kinetics/equilibrium determinations for various prototypical Diels-Alder reactions. Vapor pressure studies for candidate Diels-Alder compounds are also underway. The bomb calorimetric and greater initial effort on vapor pressure studies have replaced the original solvent effect and hindered rotation NMR studies planned, on the basis of most critical data needs for correct computational model development. 3 refs.

• Research Organization: Colorado State Univ., Fort Collins, CO (United States)
• DOE Contract Number: FG02-86ER13582
• OSTI ID: 5924492
• Report Number(s): DOE/ER/13582-T2; ON: DE89014535
• Resource Relation: Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANHYDRIDES
CHEMICAL REACTIONS
ANTHRACENE
THERMODYNAMICS
COMPUTER CODES
DIELS-ALDER REACTION
EQUILIBRIUM
PROGRESS REPORT
STRUCTURAL MODELS
VAPOR PRESSURE
AROMATICS
CONDENSED AROMATICS
DOCUMENT TYPES
HYDROCARBONS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
400201* - Chemical & Physicochemical Properties