Hi Tyler,
I guess the effective bridge correction could be calculated through
inv(W)-inv(\chi) numerically. I really appreciate the discussion with you.
It helps a lot for me to understand the theory. Thank you.
On Wed, Jul 20, 2016 at 4:28 PM, Tyler Luchko (Lists) <
tluchko.lists.gmail.com> wrote:
> Hi Shijie,
>
> While DRISM was originally derived as a bridge correction, it is
> effectively treated as a separate integral equation. From the point of view
> of calculating a solution, we have the DRISM integral equation coupled with
> a closure such as HNC or KH. The bridge function output is for the closure
> in this context.
>
> rism1d does calculate the \tilde\chi term (zkvv in the code) but does not
> attempt to calculate the effective bridge correction in Eq. 28 to which you
> refer. It may (should?) be possible to calculate the effective bridge
> correction but the current code does not do this and I have never tried.
>
> Tyler
>
> > On Jul 20, 2016, at 4:01 PM, Shijie Sheng <sshen004.ucr.edu> wrote:
> >
> > 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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>
--
Best regards,
------------------------
Shijie Sheng
UCR CEE Department
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Received on Wed Jul 20 2016 - 17:30:02 PDT
