Molecular theory and computer-simulation studies of natural and synthetic gas mixtures. Annual report, January 1-December 31, 1989

Technical Report · Wed Jan 31 04:00:00 EST 1990

OSTI ID:6403261

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 have 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.

• Research Organization: Cornell Univ., Ithaca, NY (USA). Coll. of Engineering
• OSTI ID: 6403261
• Report Number(s): PB-90-270422/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
ACETONE
ALCOHOLS
ALKANES
CHALCOGENIDES
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DISPERSIONS
DOCUMENT TYPES
ENERGY SOURCES
ENTHALPY
EQUATIONS
EQUATIONS OF STATE
EQUILIBRIUM
ETHANOL
FLUIDS
FOSSIL FUELS
FUEL GAS
FUELS
GAS FUELS
GASES
HYDROCARBONS
HYDROXY COMPOUNDS
INTERMOLECULAR FORCES
KETONES
KINETICS
METHANE
METHANOL
MIXING HEAT
MIXTURES
MOLECULAR STRUCTURE
NATURAL GAS
NITRIC OXIDE
NITROGEN COMPOUNDS
NITROGEN OXIDES
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHASE STUDIES
PHYSICAL PROPERTIES
PROGRESS REPORT
SIMULATION
SPECIFIC HEAT
SYNTHETIC FUELS
THERMODYNAMIC PROPERTIES