Subject: Ionic solution in confined geometry; methodology

From: M Brunsteiner <[email-masked]>
Date: Tue, 21 Jan 2003 11:32:41 +0000

dear all,

  I am trying to calculate some properties of aqueous ionic solutions
in a slit-pore with MD simulations, including an explicit water model.
Since these calculations turned out to be quite costly in terms of the
required computational resources I do wonder how far I would get
with simpler methods/theories.

In particular I'd be interested in which properties of a (non simple)
liquid in a confined geometry can be calculated accurately enough by 
each of the four approaches (and which NOT):

1) numerical solution of the Poisson Boltzmann equation (or extensions
thereof)
2) integral equation theories (AHNC, RHNC)
3) MC or MD with a primitive model electrolyte
4) MC or MD with explicit representation of the solvent.

are there any reviews out there that compare the performance
of all four (or at least the latter 3) of these methods for
pores/interfacial systems ?

Any comments are appreciated!
I'll summarise on request.

cheers,
Michael

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"Emotions are alien to me.  I'm a scientist."
(Spock, "This Side of Paradise", stardate 3417.3)

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Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
mailto:[email-masked]
http://www.ucl.ac.uk/~uccambr/
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