Prediction of thermodynamic properties of coal derivatives. Progress report, September 1, 1984-August 31, 1985. [Perturbed-Anisotropic-Chain Theory (PACT)]

Technical Report · Wed May 01 04:00:00 EDT 1985

OSTI ID:5617267

Donohue, M D

In this report, the progress of our efforts toward understanding mole. Tular behavior and its effect on thermodynamic properties is presented. An equation of state, the Perturbed-Anisotropic-Chain Theory (PACT), has been developed to treat fluids and fluid mixtures with various intermolecular interactions. These include Lennard-Jones interactions, anisotropic forces for dipolar and quadrupolar molecules, and hydrogen bonding interactions. Experiments also were performed for binary and ternary mixtures containing carbon dioxide and heavy aromatics. Our progress, both theoretical and experimental, is presented below in the following order: (1) prediction of properties for polymeric systems using PACT; (2) extension of PACT to treat hydrogen bonding systems for two cases: (a) pure-components and (b) binary mixtures of a hydrogen bonding molecule with an inert solvent (diluent); (3) reformulation of PACT to account for group-group interactions when several functional groups are present in one molecule; (4) simplification of the Perturbed-Hard-Chain Theory (PHCT) by replacing the cumbersome attractive term with an expression derived from the local composition model; and (5) experimental measurements for binary mixtures of carbon dioxide and heavy aromatics as well as enhancement of solubility of heavy aromatics in carbon dioxide by addition of a third component. 7 refs., 8 figs., 2 tabs.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (USA)
• DOE Contract Number: AC02-81ER10982
• OSTI ID: 5617267
• Report Number(s): DOE/ER/10982-4; ON: DE85013147
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
010600 -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALKANES
ALKENES
ALKYLATED AROMATICS
ANISOTROPY
AROMATICS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
DATA
DIPOLES
DISPERSIONS
DODECANE
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
EQUILIBRIUM
ERRORS
ETHANE
EXPERIMENTAL DATA
FLUIDS
FORECASTING
GASES
HEXADECANE
HEXANE
HIGH PRESSURE
HYDROCARBONS
HYDROGEN
INFORMATION
INTERMOLECULAR FORCES
LIQUIDS
MIXTURES
MULTIPOLES
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
PROPYLENE
RESEARCH PROGRAMS
SOLUBILITY
SQUALANE
THERMODYNAMIC PROPERTIES
TOLUENE
USES
VAPOR PRESSURE
VAPORS