1. Structure and thermodynamics of a polar fluid at a discretely polarized wall
- Author
-
Brian B. Laird and Goran Krilov
- Subjects
Brewster's angle ,Chemistry ,Polar fluid ,Monte Carlo method ,Biophysics ,Liquid layer ,Thermodynamics ,Thermodynamic integration ,Condensed Matter Physics ,Polarization (waves) ,Physics::Fluid Dynamics ,Dipole ,symbols.namesake ,Adsorption ,symbols ,Physical and Theoretical Chemistry ,Molecular Biology - Abstract
The structure and thermodynamics of a dipolar hard-sphere fluid at a discretely polarized hard wall are investigated using Monte Carlo computer simulation. In contrast to a continuously polarized wall, the discrete case exhibits significantly enhanced adsorption of the fluid at the surface relative to that observed for an unpolarized wall. Significant orientational ordering of the first liquid layer is observed plus correlation with the wall polarization that extends over several layers. The relative potential and free energy are calculated as a function of the polarization angle using thermodynamic integration.
- Published
- 2000
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