THIS Info is now obsolete at least in part


File "RobieHemingway1995_HCl-HF.xlsx" started as a simple template to convert Joule-based units to calorie-based units used by Supcrt, and also apply the x1000 and x 0.000001 scaling factors to the b and c heat capacity equation coefficiets. We compute Cp values for a few temperatures for comparison to the original reference to make sure the calculations were done correctly. See sheet "template1".

"Template2" is "template1" massaged a bit, on it's way to a complete calculation as done in sheets "HCl" and "HF."

A bit of explanation- there are two versions of the Supcrt database, slop07.dat from Everett Shock, and spronshp2011.dat kept locally.

   -slop07.dat, our version, is identical to the original download with the addition of a single aqueous species H4SiO4 from Stefansson 2001.
   -slop16.dat is the current version from E.Shock. Changes from slop07.dat include big changes and additions for organic species, but changes to inorganics are so minimal, we are still using slop07 to avoid an onerous redo of Soltherm.

   https://gitlab.com/ENKI-portal/geopig/blob/master/slop/slop16.dat

   -spronshp2011.dat contains all of the aqueous data from slop07.dat, all of the minerals and gases from Holland and Powell 2011, and *ALL* of the other miscellaneous data from various sources, including aqueous species minerals and gases:

   https://pages.uoregon.edu/palandri/data/Sprons-xpart-Aqs.dat
   https://pages.uoregon.edu/palandri/data/Sprons-xpart-96misc.dat


When we met a couple of weeks ago you flagged in Robie & Hemingway 1995, HF and HCl as having five terms in the heat capacity equation, and I had no answer for how to handle these. It turns out that we used the five term equation to compute Cp values over a *wide enough* range of temperatures, and then regressed these values using the four term equation. Digging around I found the original Excel template for this, touched up a bit so that others might make some sense of it-

https://pages.uoregon.edu/palandri/data/gastherm/!data/RobieHemingway1995_HCl-HF.xlsx

It also includes the scaling factors for the b and c terms in the Cp equation. Cells in light blue are input are from RH95, and light green cells contain values ready for the spronshp2011.dat (but without the correct number of blank spaces.) The calculated Cp values in cols j and k are for comparison to the table in the reference, to make sure we have computed the correct values.

This template is also be used for the simpler tasks for items that have only 3 or 4 Cp terms, converting from joule to calorie-bases units, and applying the scaling factors for Cpb and Cpc.

Some issues just now detected:

-The upper T limit for the Cp terms is 1800K, but we did the procedure only up to 900K, since Soltherm goes only to 600C. So the 1800K limit indicated in spronshp2011.dat is incorrect. Since Gastherm shows values up to 1200C, HF and HCl should probably be redone using the 1800K upper limit (we need at least 1500K, so may as well get them all.) I don't think the values will change much, but may as well do it right.

-I could not dredge up the similar calculations for NO2 or SO3, also from RH95. But, we will have those (with more Excel work,) if we extend them to 1800K as well.

Questions are sure to arise, so please do ask.
-Jim