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Re: WSN: Ionic interactions (fwd)
Sender: "Herman J.C. Berendsen" <berends@chem.rug.nl>
Subject: Re: WSN: Ionic interactions
On Jun 16, 4:23am, je ne regrette rien wrote:
> Subject: WSN: Ionic interactions
> Does anyone out there have any information or can point me in the direction
of
> any references on the long range interactions ( > 10A ) of water molecules in
>
We have some experience with simulations of the free energy of ionic hydration
using cut-off radii for ion-water and water-water interactions. The ion-water
long-range interaction can be accounted for by the Born polarization energy; we
found however that the Born term differes by a factor of two from what one
finds from simulation (varying the cut-off). This is due to long-range
interactions between water molecules which are both influenced by the ion and
are thus correlated. See our article (Straatsma and Berendsen, Free energy of
ion hydration....) in J. Chem. Phys. 89 (1988) 5876. Look out for a coming
article on these things by R. Wood in J. Chem. Phys.
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Lab. of Biophysical Chemistry tel: +31.50.634323
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