The Calcite-Water Interface
We can calculate the free energy of adsorption of molecules, e.g.
water, as a function of distance away from the surface. In this example we show
the type of simulations and calculations that can be achieved with using water
on a calcite surface.
|
Free energy of adsorption ~
–2.5 kJ/mol |
Two surfaces of calcite with a water interface
|
Therefore their is a large entropy change. The
order parameter and diffusion coefficient of water as a function of distance
from the surface show increased ordering and reduced diffusion near the surface.
Kerisit and Parker, Chem. Comm., 1 , 52
(2004)
Kerisit and Parker, J. Am. Chem. Soc. 126,
32, (2004)