Theoretical treatment of the bulk and surface properties of fluids containing long, flexible molecules
Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC)
- Research Organization:
- North Carolina State Univ., Raleigh, NC (United States)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG05-91ER14181
- OSTI ID:
- 6380831
- Report Number(s):
- DOE/ER/14181-1; ON: DE93015560
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360606 -- Other Materials-- Physical Properties-- (1992-)
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKANES
CALCULATION METHODS
COMPUTERIZED SIMULATION
EQUATIONS
EQUATIONS OF STATE
FLUIDS
HYDROCARBONS
MONTE CARLO METHOD
ORGANIC COMPOUNDS
POLYMERS
SIMULATION
360606 -- Other Materials-- Physical Properties-- (1992-)
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKANES
CALCULATION METHODS
COMPUTERIZED SIMULATION
EQUATIONS
EQUATIONS OF STATE
FLUIDS
HYDROCARBONS
MONTE CARLO METHOD
ORGANIC COMPOUNDS
POLYMERS
SIMULATION