Molecular theory and computer-simulation studies of natural and synthetic gas mixtures. Annual report, January-December 31, 1990
Technical Report
·
OSTI ID:6957572
The effect of molecular associations on the phase equilibria of fluids with multiple bonding sites is investigated. The individual molecules are represented by a chain of fused spheres with off-center, square-well attractive sites. Such a system's thermodynamic properties can be calculated by using expressions based on a cluster expansion theory. Comparison with experimental data has been made for several pure fluids of associating molecules, including acetone, methanol, ethanol, and nitric oxide. The results are excellent. Such comparisons have also been made for alkane-alcohol mixtures. Results for phase equilibria, heats of mixing, and heat capacities show quite good agreement for the shorter chain molecules (up to C6 or C8) but become poorer for longer chain lengths. Molecular dynamics simulations have been carried out to study the kinetics of H-bond formation and breaking for alcohols. The work is continuing.
- Research Organization:
- Cornell Univ., Ithaca, NY (United States). School of Chemical Engineering
- OSTI ID:
- 6957572
- Report Number(s):
- PB-92-235696/XAB; CNN: GRI-5087-260-1452
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
03 NATURAL GAS
033000 -- Natural Gas-- Properties & Composition
10 SYNTHETIC FUELS
100300 -- Synthetic Fuels-- Properties & Composition-- (1990-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETONE
ALCOHOLS
ALKANES
CHALCOGENIDES
CHEMICAL BONDS
CHEMICAL REACTIONS
CLEAVAGE
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
DIMERIZATION
DISPERSIONS
ELEMENTS
ENERGY SOURCES
EQUATIONS
EQUATIONS OF STATE
ETHANOL
FLUIDS
FOSSIL FUELS
FUEL GAS
FUELS
GAS FUELS
GASES
HYDROCARBONS
HYDROGEN
HYDROXY COMPOUNDS
KETONES
MATHEMATICAL MODELS
MECHANICS
METHANOL
MICROSTRUCTURE
MIXTURES
MOLECULAR MODELS
MOLECULAR WEIGHT
NATURAL GAS
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLYMERIZATION
SIMULATION
SPECIFIC HEAT
STATISTICAL MECHANICS
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THERMODYNAMIC PROPERTIES
033000 -- Natural Gas-- Properties & Composition
10 SYNTHETIC FUELS
100300 -- Synthetic Fuels-- Properties & Composition-- (1990-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETONE
ALCOHOLS
ALKANES
CHALCOGENIDES
CHEMICAL BONDS
CHEMICAL REACTIONS
CLEAVAGE
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
DIMERIZATION
DISPERSIONS
ELEMENTS
ENERGY SOURCES
EQUATIONS
EQUATIONS OF STATE
ETHANOL
FLUIDS
FOSSIL FUELS
FUEL GAS
FUELS
GAS FUELS
GASES
HYDROCARBONS
HYDROGEN
HYDROXY COMPOUNDS
KETONES
MATHEMATICAL MODELS
MECHANICS
METHANOL
MICROSTRUCTURE
MIXTURES
MOLECULAR MODELS
MOLECULAR WEIGHT
NATURAL GAS
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLYMERIZATION
SIMULATION
SPECIFIC HEAT
STATISTICAL MECHANICS
SYNTHETIC FUELS
THERMODYNAMIC PROPERTIES