Molecular-theory and computer-simulation studies of natural and synthetic gas mixtures. Annual report, January 1-December 31, 1988

Technical Report · Tue Jan 31 04:00:00 EST 1989

OSTI ID:7079963

Gubbins, K E

The effect of molecular associations on the phase equilibria of fluids with multiple bonding sites is investigated. Initially, the individual molecules are represented by hard-sphere repulsive cores with off-center, square-well attractive sites. Such a system's thermodynamic properties can be calculated by using expressions based on a theory recently proposed by Wertheim. A simple van der Waals mean-field term is also added to account for the dispersion forces. Isothermal-isobaric Monte Carlo simulations of hard-sphere fluids with one and two attractive sites are shown to be in good agreement with the results of the theory. The critical points and phase equilibria of the associating fluids are determined for various values of the strength and range of the attractive site. Furthermore, results are presented for the degree of association in the gas and liquid phases along the vapor pressure curve. The effect of size is then incorporated by developing an equation of state for chain molecules. The theory can treat fluids with strong hydrogen-bonding associations such as the carboxylic acids, the aliphatic alcohols, hydrogen fluoride, water, etc.

• Research Organization: Cornell Univ., Ithaca, NY (USA). School of Chemical Engineering
• OSTI ID: 7079963
• Report Number(s): PB-90-130329/XAB
• Country of Publication: United States
• Language: English

Related Subjects

03 NATURAL GAS
033000* -- Natural Gas-- Properties & Composition
ALKANES
CHEMICAL BONDS
COMPUTERIZED SIMULATION
CRITICAL TEMPERATURE
DIAGRAMS
DISPERSIONS
DOCUMENT TYPES
ENERGY SOURCES
EQUATIONS
EQUATIONS OF STATE
FLUIDS
FOSSIL FUELS
FUEL GAS
FUELS
GAS FUELS
GASES
HIGH BTU GAS
HYDROCARBONS
INTERMOLECULAR FORCES
MECHANICS
METHANE
MIXTURES
NATURAL GAS
ORGANIC COMPOUNDS
PERTURBATION THEORY
PHASE DIAGRAMS
PHYSICAL PROPERTIES
PROGRESS REPORT
SIMULATION
STATISTICAL MECHANICS
THERMODYNAMIC PROPERTIES
THERMODYNAMICS
TRANSITION TEMPERATURE