Prediction of thermodynamic properties of coal derivatives. Final technical report, September 1, 1987--February 28, 1991
The purpose of this research program is to understand the relationship between macroscopic thermodynamic properties and the various types of intermolecular forces. Since coal-derived liquids contain a wide variety of compounds, a theory capable of successfully predicting the thermophysical properties for coal processes must take into account the molecular shapes and all significant intermolecular forces: dispersion forces, anisotropic forces due to dipoles and quadrupoles, as well as Lewis acid-base interactions. We have developed the Acid-Base-Perturbed-Anisotropic-Chain Theory (ABPACT), a comprehensive theory that is capable of predicting the thermophysical properties for many systems where these different intermolecular forces are present. The ABPACT can treat non-polar compounds, polar compounds and compounds that associate through Lewis acid-base interactions. In addition to our theoretical work, we have used computer simulations to evaluate (and in some cases correct) the assumptions made in this theory. We also have conducted experiments to help us better understand the interplay of different kinds of interactions in multicomponent mixtures.
- Research Organization:
- Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemical Engineering
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-87ER13777
- OSTI ID:
- 10125660
- Report Number(s):
- DOE/ER/13777--T1; ON: DE92008725
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
01 COAL, LIGNITE, AND PEAT
010600
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
COAL LIQUIDS
COMPUTERIZED SIMULATION
EQUATIONS OF STATE
FOURIER TRANSFORM SPECTROMETERS
INFRARED SPECTRA
INTERMOLECULAR FORCES
LEWIS ACIDS
LEWIS BASES
PROGRESS REPORT
PROPERTIES AND COMPOSITION
THERMODYNAMIC ACTIVITY
THERMODYNAMIC PROPERTIES
010600
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
COAL LIQUIDS
COMPUTERIZED SIMULATION
EQUATIONS OF STATE
FOURIER TRANSFORM SPECTROMETERS
INFRARED SPECTRA
INTERMOLECULAR FORCES
LEWIS ACIDS
LEWIS BASES
PROGRESS REPORT
PROPERTIES AND COMPOSITION
THERMODYNAMIC ACTIVITY
THERMODYNAMIC PROPERTIES