Prediction of thermodynamic properties of coal derivatives

Technical Report · Wed Nov 01 04:00:00 EST 1989

DOI:https://doi.org/10.2172/5502224· OSTI ID:5502224

Donohue, M. D.

In this report, we present our efforts and progress toward understanding molecular behavior and its effect on thermodynamic properties. To this end, we have developed a number of theories applicable to the types of molecules found in coal processing. To put out current work into context, we present here a brief review of our previous work. Initially the Perturbed Soft Chain Theory (PSCT), a perturbation theory for chain molecules based on the Lennard-Jones potential function was formulated. This was followed by the development of the Perturbed Anisotropic Chain Theory (PACT) which extended the applicability of PSCT to mixtures containing polar molecules. Next, PACT was generalized to include the effect of chemical association (hydrogen bonding) resulting in the Associated Perturbed Anisotropic Chain Theory (APACT). In order to reduce the mathematical complexity of these equations and hence increase their usefulness to practicing engineers, the Simplified Perturbed Hard Chain Theory (SPHCT), which is applicable to non-polar chain molecules, and COMPACT, an equation for hydrogen bonding fluids were developed. In addition to our theoretical work, experiments have been performed to study the phase behavior of binary, ternary and quaternary mixtures containing model coal compounds. Other experimental work involved measurements of selective solubility enhancement of coal chemicals in high-pressure fluids, the partitioning of a dilute solute between two solvents and spectroscopic measurements of chemical association. The various theories developed and experimental work performed under this research program during the current contract period are described briefly in the following sections.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (USA). Dept. of Chemical Engineering
• Sponsoring Organization: DOE/ER
• DOE Contract Number: FG02-87ER13777
• OSTI ID: 5502224
• Report Number(s): DOE/ER/13777-2; ON: DE90003355
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
010600* -- Coal
Lignite
& Peat-- Properties & Composition
ALCOHOLS
COAL LIQUIDS
DOCUMENT TYPES
EQUATIONS
EQUATIONS OF STATE
FLUIDS
HYDROXY COMPOUNDS
LIQUIDS
METHANOL
MOLECULES
MONTE CARLO METHOD
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYMERS
PROGRESS REPORT
SPECTROSCOPY
THERMODYNAMIC PROPERTIES