Thermodynamics of multi-polar molecules: the perturbed-anisotropic-chain theory. [Dipolar and quadrupolar fluids]

Conference · Tue Jan 01 04:00:00 EST 1985

OSTI ID:5565758

Vimalchand, P; Donohue, M D; Celmins, I C

The Perturbed-Hard-Chain theory (PHCT) is modified to treat rigorously dipolar and quadrupolar fluids and their mixtures. The multi-polar interactions, which are treated explicitly, are calculated by extending the perturbation expansion of Gubbins and Twu to chain molecules. Moreover, the square-well potential used to characterize the spherically symmetric interactions in the PHCT has been replaced by a soft-core (Leonard-Jones) potential. Theoretical claculations and data reduction on a number of pure fluids and mixtures indicate that the above changes result in physically more meaningful pure component parameters, and the properties of even highly non-ideal mixtures can be predicted accurately without the use of a binary interaction parameter. 18 refs, 14 figs., 3 tabs.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (USA). Dept. of Chemical Engineering
• DOE Contract Number: AC02-81ER10982
• OSTI ID: 5565758
• Report Number(s): DOE/ER/10982-5; CONF-850417-22; ON: DE85013148
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ACETONE
ALKANES
ANISOTROPY
CHALCOGENIDES
CYCLOALKANES
CYCLOHEXANE
DATA
DIPOLES
DISPERSIONS
EQUATIONS
EQUATIONS OF STATE
EXPERIMENTAL DATA
FLUIDS
HYDROCARBONS
HYDROGEN COMPOUNDS
HYDROGEN SULFIDES
INFORMATION
INTERMOLECULAR FORCES
KETONES
MIXTURES
MOLECULES
MULTIPOLES
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLAR COMPOUNDS
SULFIDES
SULFUR COMPOUNDS
SULFUR DIOXIDE
SULFUR OXIDES
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES
THERMODYNAMICS
VAPOR PRESSURE