Study of improved methods for predicting chemical equilibria: Technical progress report for the period 1 September 1987--31 August 1988

Technical Report · Fri Jan 01 04:00:00 EST 1988

OSTI ID:7060979

Lenz, T G; Vaughan, J D

Two continuing and important objectives of computational chemists and chemical engineers are first, to predict accurately the feasibility and extent of chemical reactions, and second, to predict accurately the rate of approach to chemical equilibrium for these reactions. The focus of our research presently is on the first of these objectives. Our specific objective is to calculate thermodynamic properties of typical organic reactions in liquid solution at various temperatures, and hence, to calculate equilibrium concentrations of the reactants and products at these temperatures. The reacting systems being investigated at this time are Diels-Alder condensations of anthracene dienes and maleic anhydride dienophiles in solvents.

• Research Organization: Colorado State Univ., Fort Collins (USA)
• DOE Contract Number: FG02-86ER13582
• OSTI ID: 7060979
• Report Number(s): DOE/ER/13582-T1; ON: DE89002680
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ANHYDRIDES
ANTHRACENE
AROMATICS
BUTADIENE
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COMPUTER CODES
CONDENSED AROMATICS
DIELS-ALDER REACTION
DIENES
DIMERIZATION
DISPERSIONS
DOCUMENT TYPES
EQUATIONS
EQUILIBRIUM
HYDROCARBONS
KINETICS
MIXTURES
ORGANIC COMPOUNDS
PENTADIENES
PHASE STUDIES
POLYENES
POLYMERIZATION
PREDICTION EQUATIONS
PROGRESS REPORT
REACTION KINETICS
SOLUTIONS
STRUCTURAL MODELS
THERMODYNAMICS