On Wed, Jun 07, 2017, Robert Molt wrote:
>
> I have a neophyte question with regard to the current thread. Ignore the
> issue of faithfully representing the electronic environment in implicit
> solvation. To what extent can implicit solvation ever be used if one
> wishes to describe the entropy of a system? If phase space does not need
> to be "traversed" with proper sampling, because the electronic
> environment "instantaneously" transmits the new proper "field," doesn't
> this cause a problem?
The continuum model estimates the solvation free energy, which includes
both enthalpic and entropic terms.
>
> I understand, factually, that people use implicit solvation and estimate
> entropy all the time, but it is not obvious to me what logic allows one
> to escape the above issue.
When people talk about "entropy" in implicit solvent models, they are almost
always refering to the configurational entropy of the solute, whose
conformations are being explicitly sampled. Entropy terms arising from the
solvent are "hidden" inside the solvation free energy term.
...hope this helps...dac
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Received on Wed Jun 07 2017 - 18:30:02 PDT
