Hi,

I'm currently implementing liquid brine thermochemistry into Cantera, as well as
a more robust equilibrium solver that supports nonideal multiphase equilibrium
solves. Most of this is actually in the cvs version of Cantera right now. I hope
to complete a report on this capability within the month, where I verify that
the
EQ3 database is ported correctly. This work is located in the thermo directory
in the module HMWSoln.

This is mostly thermochemistry. Liquid reactions are possible, though I haven't
generated any examples yet. I have several examples of common electrodes,
showing that Cantera can produce the correct interface voltages, i.e. E_r's.
Also, I have not yet generated transport in brines, though that is likely the
next thing I will tackle.

Note, this is all in the C++ layer of Cantera. I haven't added interfaces for
matlab and python yet.

I will also be adding constitutive models for lithium salts in the near future.
If you would like to help, let me know! All aboard. It's a big job, and I could
use the help.

There is also an ideal solution interface as well.

Best wishes,
Harry



Harry Moffat (w) (505) 844-6912
Nanoscale and Reactive Processes (f) (505) 844-8251
Sandia National Laboratories
hkmoffa@...
P. O. Box 5800-0836
Albuquerque, NM 87185-0836
-----Original Message-----
From: cantera@yahoogroups.com [mailto:cantera@yahoogroups.com] On Behalf Of
Richard
Sent: Wednesday, November 12, 2008 6:30 PM
To: cantera@yahoogroups.com
Subject: [cantera] Liquid phase (solution) modelling in Cantera?

Dear All,

I am trying to model liquid phase (solution) chemistry.

The "Defining Phases and Interfaces" document (2003) suggests that
defining ideal_solution instead of an ideal_gas in my cti file is the
way forwards, but this does not work for me. I have started to poke
around in the source code, and it at first glance it looks as if
some/much/all of the solution phase code is missing.

Eventually I will want to worry about solubilities, phase separation,
etc. but for now an ideal solution will be a useful start.

If someone could give me an idea where things stand I'd be most
grateful. Questions that spring to mind include:

Can I use Cantera to model reactions in liquids?
If not, how far off or broken is this functionality?
Is anyone working towards this?
How easy would it be for me to fix myself?
In the short term, is there a work-around? e.g. some way to use
ideal_gas phase to give useful results?

Many thanks,

Richard West


P.S. The following unanswered question along the same lines dates from
August 2007:
--- In cantera@yahoogroups.com, "crystl_jin" <crystl_jin@...> wrote:
>
> Hello, everyone,
>
> I try to use cantera model some peroxide liquid phase reactions.
> Does anyone have some document or modeling samples for the liquid fluid
> models?
> The document I have is " working with liquid/vapor fluid
> models"published 10/17/2004. Is there any updated document?
>
>
> Crystal
>



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