Prediction of thermodynamic properties of coal derivatives
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:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-87ER13777
- OSTI ID:
- 5898944
- 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* -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
BASES
COAL LIQUIDS
COMPUTERIZED SIMULATION
DOCUMENT TYPES
EQUATIONS
EQUATIONS OF STATE
FLUIDS
FOURIER TRANSFORM SPECTROMETERS
HYDROGEN COMPOUNDS
INFRARED SPECTRA
INORGANIC ACIDS
INTERMOLECULAR FORCES
LEWIS ACIDS
LEWIS BASES
LIQUIDS
MEASURING INSTRUMENTS
PHYSICAL PROPERTIES
PROGRESS REPORT
SIMULATION
SPECTRA
SPECTROMETERS
THERMODYNAMIC ACTIVITY
THERMODYNAMIC PROPERTIES
010600* -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
BASES
COAL LIQUIDS
COMPUTERIZED SIMULATION
DOCUMENT TYPES
EQUATIONS
EQUATIONS OF STATE
FLUIDS
FOURIER TRANSFORM SPECTROMETERS
HYDROGEN COMPOUNDS
INFRARED SPECTRA
INORGANIC ACIDS
INTERMOLECULAR FORCES
LEWIS ACIDS
LEWIS BASES
LIQUIDS
MEASURING INSTRUMENTS
PHYSICAL PROPERTIES
PROGRESS REPORT
SIMULATION
SPECTRA
SPECTROMETERS
THERMODYNAMIC ACTIVITY
THERMODYNAMIC PROPERTIES