Molecular-theory and computer-simulation studies of natural and synthetic gas mixtures. Final report, 1 Jan 87-30 Jun 91

Technical Report · Fri Jan 31 04:00:00 EST 1992

OSTI ID:7037372

Gubbins, K E

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. Comparisons 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 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. Experimental FTIR studies of methanol-water mixtures have been carried out.

• Research Organization: Cornell Univ., Ithaca, NY (United States). Coll. of Engineering
• OSTI ID: 7037372
• Report Number(s): PB-92-238823/XAB; CNN: GRI-5087-260-1452
• Country of Publication: United States
• Language: English

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
ABSORPTION SPECTROSCOPY
ACETONE
ALCOHOLS
ALKANES
CHALCOGENIDES
CHEMICAL BONDS
CLEAVAGE
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
DISPERSIONS
ELECTROMAGNETIC RADIATION
ELEMENTS
ENERGY SOURCES
ENTHALPY
ETHANOL
FLUIDS
FOSSIL FUELS
FUEL GAS
FUELS
GAS FUELS
GASES
HYDROCARBONS
HYDROGEN
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFRARED RADIATION
KETONES
MATHEMATICAL MODELS
METHANOL
MICROSTRUCTURE
MIXING HEAT
MIXTURES
MOLECULAR STRUCTURE
MOLECULAR WEIGHT
MONTE CARLO METHOD
NATURAL GAS
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHASE STUDIES
PHYSICAL PROPERTIES
RADIATIONS
SIMULATION
SPECIFIC HEAT
SPECTROSCOPY
SYNTHETIC FUELS
THERMODYNAMIC PROPERTIES
WATER