Binary associating fluid mixtures against a hard wall: density functional theory and simulation

2001 ◽  
Vol 99 (1) ◽  
pp. 1-12 ◽  
Author(s):  
Chad J. Segura, Jie Zhang, Walter G. Cha
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Functional Theory ◽  
Fluid Mixtures

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-772 ◽  
Author(s):  
By CHAD J. SEGURA ◽  
WALTER G. CHAPMAN and KESHAWA P. SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory

scholarly journals The study of uniaxial–biaxial phase transition of confined hard ellipsoids using density functional theory

2017 ◽  
Vol 28 (05) ◽  
pp. 1750068 ◽  
Author(s):  
M. Moradi ◽  
B. Binaei Ghotbabadi ◽  
R. Aliabadi
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Density Functional ◽  
Order Parameters ◽  
Hard Wall ◽  
Density Profiles ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Grand Potential ◽  
Hypernetted Chain

The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory (DFT). The hypernetted-chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. To simplify the calculations, we use restricted orientation model (ROM) for the orientation of ellipsoids to find the density profiles and order parameters. DFT shows that there is a uniaxial–biaxial (U–B) phase transition near a single hard wall and also between two hard walls for a fluid consisting of uniaxial hard ellipsoidal particles with finite elongation.

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