Free energy of adsorption of water and calcium on the [10 1 4] calcite surface.
Molecular dynamics simulations of the calcite-water interface have shown that the free energy of adsorption of water is relatively small compared to the previously calculated enthalpy of adsorption implying a large entropy change and that the free energy profile of a calcium adsorbing on the surface correlates with the solvent density; these calculations allow us to begin to address the rates of adsorption and desorption which are essential for studying growth and dissolution.
Kerisit
Sebastien
S
Department of Chemistry, University of Bath, Claverton Down, Bath, UKBA2 7AY.
Parker
Stephen C
SC