(Relationships between microscope structure and thermodynamic properties)
- School of Chemical Engineering and Materials Science, Univ. of Oklahoma, Norman, OK (US)
- Chemical Technology Div., Oak Ridge National Lab., Oak Ridge, TN (US)
This paper exhibits on the molecular level, the relationships between the microscopic structure and thermodynamic properties of dilute supercritical solutions by application of the integral equation theories for molecular distribution functions. To solve the integral equations, the authors use Baxter's Wiener-Hopf factorization of the Ornstein-Zernike equations and then apply this method to binary Lennard-Jones mixtures. A number of closure relations have been used: such as the Percus-Yevick (PY), the reference hypernetted chain (RHNC), the hybrid mean spherical approximation (HMSA), and the reference interaction-site (RISM) methods. The authors examine the microstructures of several important classes of supercritical mixtures, including the usual attractive-type and the less known repulsive-type solutions. The clustering of solvent molecules for solvent-solute structures in the attractive mixtures and, correspondingly, the solvent cavitation in the repulsive mixtures are clearly demonstrated. These are shown to be responsible for the large negative growth of the solute partial molar volumes in the attractive case and the positive growth in the repulsive case.
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 6549082
- Journal Information:
- Industrial and Engineering Chemistry Research; (USA), Journal Name: Industrial and Engineering Chemistry Research; (USA) Vol. 29:6; ISSN 0888-5885; ISSN IECRE
- Country of Publication:
- United States
- Language:
- English
Similar Records
Molecular-based study of solutions in supercritical solvents
Theoretical and numerical investigations of inverse patchy colloids in the fluid phase
Related Subjects
400201 -- Chemical & Physicochemical Properties
42 ENGINEERING
420400 -- Engineering-- Heat Transfer & Fluid Flow
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CRYSTAL STRUCTURE
DISPERSIONS
DISTRIBUTION FUNCTIONS
EMISSION SPECTROSCOPY
EQUATIONS
FLUORESCENCE SPECTROSCOPY
FUNCTIONS
INTEGRAL EQUATIONS
MICROSTRUCTURE
MIXTURES
MOLECULES
PHYSICAL PROPERTIES
SPECTROSCOPY
SPHERICAL HARMONICS
SUPERCRITICAL STATE
THERMODYNAMIC PROPERTIES