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From: Shijie Sheng <sshen004.ucr.edu>

Date: Wed, 20 Jul 2016 17:14:41 -0700

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
*

*> >> _______________________________________________
*

*> >> AMBER mailing list
*

*> >> AMBER.ambermd.org
*

*> >> http://lists.ambermd.org/mailman/listinfo/amber
*

*> >>
*

*> >
*

*> >
*

*> >
*

*> > --
*

*> > Best regards,
*

*> > ------------------------
*

*> > Shijie Sheng
*

*> > UCR CEE Department
*

*> > _______________________________________________
*

*> > AMBER mailing list
*

*> > AMBER.ambermd.org
*

*> > http://lists.ambermd.org/mailman/listinfo/amber
*

*>
*

*>
*

*> _______________________________________________
*

*> AMBER mailing list
*

*> AMBER.ambermd.org
*

*> http://lists.ambermd.org/mailman/listinfo/amber
*

*>
*

Date: Wed, 20 Jul 2016 17:14:41 -0700

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:

-- Best regards, ------------------------ Shijie Sheng UCR CEE Department _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Wed Jul 20 2016 - 17:30:02 PDT

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