Continuous thermodynamics and group contribution methods for coal liquids: Annual report, October 1, 1986-October 1, 1987
Property estimation methods for complex mixtures rely on chemical characterizations of the mixtures. Structural characterization is in turn, based on the information that can be obtained from analytical techniques. The goal of this work is to develop a method for interfacing analytical data with property estimation methods. The case study to be used in this work is the estimation of thermodynamic properties of coal derived liquids. Structural profiles of narrow-boiling range fractions from three coal liquefaction processes were determined by identifying the major functional groups in the distillates and estimating their concentrations. The structural profiles were based on an extensive set of analytical data including results from elemental analysis, proton nuclear magnetic resonance, mass spectrometry, infrared spectroscopy and liquid chromatography. The calculated group concentrations were then used in a group contribution approach for predicting the liquid phase heat capacities of the narrow-boiling distillates. The heat capacities were also predicted using two other procedures, corresponding states and curve fitting methods. In the last part of this work a method was developed and demonstrated to assess the information value of the sources of analytical data in performing the heat capacity estimation for the coal derived liquids. Liquid heat capacities of the narrow-boiling distillates were determined using data subsets from the extensive set of analytical data. The predicted values and the determined uncertainty ranges showed that a combination of /sup 1/H NMR data and carbon to hydrogen ratio yielded the best ratio of precision to measurement cost for the samples that were used in this work. 36 refs., 6 figs., 28 tabs.
- Research Organization:
- California Univ., Los Angeles (USA). Dept. of Chemical Engineering
- DOE Contract Number:
- FG22-86PC90508
- OSTI ID:
- 6005885
- Report Number(s):
- DOE/PC/90508-T3; ON: DE88000366
- Resource Relation:
- Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
Similar Records
Continuous thermodynamics and group contribution methods for coal liquids: Final report, October 1, 1986--October 1, 1989
Narrow boiling distillates of coal liquefaction products: Part 3, Critical properties: Quarterly report, October 1, 1987 to December 31, 1987
Related Subjects
COAL LIQUIDS
FRACTIONATION
SPECIFIC HEAT
STRUCTURAL CHEMICAL ANALYSIS
H-COAL PROCESS
SRC-II PROCESS
TSL PROCESS
COAL LIQUEFACTION
DISTILLATES
HYDROGEN 1
INFRARED SPECTRA
LIQUID COLUMN CHROMATOGRAPHY
MASS SPECTROSCOPY
NUCLEAR MAGNETIC RESONANCE
TEMPERATURE DEPENDENCE
CHROMATOGRAPHY
FLUIDS
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
LIQUEFACTION
LIQUIDS
MAGNETIC RESONANCE
NUCLEI
ODD-EVEN NUCLEI
PHYSICAL PROPERTIES
RESONANCE
SEPARATION PROCESSES
SPECTRA
SPECTROSCOPY
STABLE ISOTOPES
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES
010405* - Coal
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& Peat- Hydrogenation & Liquefaction
010600 - Coal
Lignite
& Peat- Properties & Composition