Hybrid Solvation Models- Computational
Approaches to Solvation
The two methods implicit solvation and Microsolvation have
complementary strengths and weaknesses.
The implicit solvation models treat the bulk, long-range effect of
solvation, but may underestimate local effects within the first solvation
shell, especially if hydrogenbonding can occur between solute and
solvent.
Microsolvation explicitly addresses these localeffects but neglects long-
range solvation effects.
Perhaps a combination of the two approaches might offer a treatment that
combines the best of both methods
This hybrid solvation model surrounds the solute with a small number of
explicit solvent molecules, and then embeds this cluster into the implicit
dielectric field.
Local effects are addressed by the full quantum mechanical treatment of
the interaction between the solute and the few explicit solvent molecules.
Long-range effects are included through the interaction of the cluster with
the dielectric field.
Approaches to Solvation
The two methods implicit solvation and Microsolvation have
complementary strengths and weaknesses.
The implicit solvation models treat the bulk, long-range effect of
solvation, but may underestimate local effects within the first solvation
shell, especially if hydrogenbonding can occur between solute and
solvent.
Microsolvation explicitly addresses these localeffects but neglects long-
range solvation effects.
Perhaps a combination of the two approaches might offer a treatment that
combines the best of both methods
This hybrid solvation model surrounds the solute with a small number of
explicit solvent molecules, and then embeds this cluster into the implicit
dielectric field.
Local effects are addressed by the full quantum mechanical treatment of
the interaction between the solute and the few explicit solvent molecules.
Long-range effects are included through the interaction of the cluster with
the dielectric field.
