Hi Tyler,
I appreciate your clarification on the dielectric asymptotic
parameter.
But for DRISM, isn't the bridge function calculated through the
chain sum definition of \chi according to Eq.(28) of Perkyns and
Pettitt (JCP,97:7656)?
If it is, then it should be the same for whatever the closure you choose.
On Wed, Jul 20, 2016 at 10:48 AM, Tyler Luchko (Lists) <
tluchko.lists.gmail.com> wrote:
>
> > On Jul 19, 2016, at 11:14 PM, Shijie Sheng <sshen004.ucr.edu> wrote:
> >
> > Hi,
> >
> > I carefully checked the code of rism1d and the existing literature
> > about the dielectric constant relation to correlation functions, and
> found
> > an inconsistency in hc(k).
> > According to the code (line 397 to line 407 of
> > rism1d_potential_c.F90) based on the seminal article of Perkyns and
> Pettitt
> > (JCP,97:7656), the hc(k) is calculated through Eq.(34) from that article.
> > My question is that if the equation still holds true for mixtures. I ask
> > this question because hc(k) is interpreted differently in Eq.(9)~(12) of
> > Kvamme's article (Interaction-site Representation of polar mixtures and
> > electrolyte solutions). I was wondering which one is correct for
> > *mixtures. *
>
> I recommend looking at
> B. Kvamme, Phys. Chem. Chem. Phys. 4, 942 (2002)
> Eq. 5 and
> M. Holovko, A. Kovalenko, and F. Hirata, Journal of Molecular Liquids 217,
> 103 (2016)
> between Eq. 10 and 11, where the notation is a little clearer, IMO. This
> is what is implemented in the lines you cite and is Kvamme’s extension of
> DRISM to mixtures.
>
> > * Plus, *the bridge output in rism1d is not reasonable to me. For
> > example, when one uses DRISM/HNC, none zero bridge functions should be
> > obtained. The HNC closure is in the sense of C_H\equivC-b not the direct
> > correlation function C. However, the bridge term is set to zero in
> > rism1d_hnc_c.F90.
>
> I’m not sure what you mean here. The general closure equation is given by
>
> g(r) = exp[ -\beta u(r) + h(r) - c(r) + b(r)]
>
> where b(r) is the bridge function. In HNC b(r) = 0.
>
> I hope this helps,
>
> Tyler
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--
Best regards,
------------------------
Shijie Sheng
UCR CEE Department
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Received on Wed Jul 20 2016 - 16:30:02 PDT
