Constant-NT? simulations: Free energy difference method for excess adsorption
✍ Scribed by Svensson, Bo R.; Woodward, Clifford E.
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 579 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
We describe a new method to simulate confined fluids in equilibrium with a bulk. The equilibrium is first located at a low density, where conventional methods relying upon real or virtual particle exchanges are reliable. Thereafter, the chemical potential of the fluid is increased by the same amount in both systems using a variation of a recently developed free energy difference method in an isobaric (isotension) ensemble. The method, illustrated here for a simple fluid in a planar slit, is shown to be reliable up to high densities. As the method does not rely upon particle exchanges it is ideally suited to the simulation of equilibria in complex fluids, e.g., molecular liquids and polymers.