Data Input for Web-Phreeq

Department of Geosciences
North Dakota State University
WEB-PHREEQ:
AQUEOUS GEOCHEMICAL MODELLING

How Do I Use WEB-PHREEQ?

Input for WEB-PHREEQ is form-based, that is, you enter data into the spaces provided. In some cases, you may need to choose a particular chemical species using drop-menus. For example, you have a choice of entering sulfur data as S, SO₄^2-, or H₂S.

On the first page, you have the following choices:

Simple speciation v.s Advanced speciation
"Simple" speciation is the default. This input form is meant to be used for quick speciation calculations of a single solution. Note that there are many interesting problems that can be solved using the so-called "simple" page! For example, you can vary a parameter, such as partial pressure of CO₂, by just changing the value and resubmitting the input page.

The "advanced" page allows the user to make calculations over a range of variable values. For example, you might wish to calculate silica solubility over a temperature range of 25 to 100 degrees C in 50 steps. The "advanced" page lets you save selected output of these calculations to a compact file that is easily imported to a spreadsheet or plotting program.

Single solution vs. Mixing of two solutions
Choose whether you wish to do calculations for a single solution, or whether to mix two solutions using phreeqc's MIX keyword.

Databases
There are also three databases to choose from: "phreeqc", which is the default database, "wateq4f", or "minteq." Each has different choices of input parameters that may be applicable to your problem.

On the second page, by checking the "input" box at the bottom of the input screen, you have the option to view the input file generated by the web interface.

Notes on input:

To input the partial pressure of CO₂, type in the log of the partial pressure. For atmosphere, enter the value "-3.5".
You have a choice of a fixed or a "floating" pH calculation. For the latter, PHREEQC will attempt to calculate the equilibrium pH based on charge balance. In some cases, the calculation may not be possible, and you may receive an error message.
Simultaneous input of different carbon species, for example, P_CO2 along with Alkalinity and a carbonate choice, may lead to an error.

Notes on output:

WEB-PHREEQC will:

read and print your input data,
check charge balance of your solution,
correct relevant K's for temperature and pressure if necessary,
make an initial guess at activities of species,
iteratively solve the non-linear simultaneous equations using the Newton-Raphson technique,
determine speciation and solubility indices (SI's),
output results to a web page (in the "advanced" case, you can choose which variable you wish to have output in table format)

Disclaimer: Many of the powerful features of PHREEQC, such as evaporation and inverse modelling, are not currently implemented in the web version. If there is a particular feature that you would like to use, please download the UNIX, DOS, or Windows version from the PHREEQC homepage at the USGS. In the case of problems or errors with this web implementation, please contact Bernhardt Saini-Eidukat. North Dakota State University assumes no responsibility for the accuracy or applicability of data generated using this web interface.

Acknowledgments:WEB-PHREEQ is part of an instructional module for Geochemistry 428/628 at North Dakota State University. Thanks to Sandy Sprafka for obtaining initial funding for this project, and to Andrew Yahin for the coding. Version 2 of WEB-PHREEQ was coded by Tim Mooney, though certain sections of code are largely untouched from the version 1 code.

Many thanks to David Parkhurst and his crew for developing PHREEQC. This web implementation © B. Saini-Eidukat, Andrew Yahin, and Tim Mooney.

citation:
Saini-Eidukat, B. and Yahin, A., 1999, Web-phreeq: a WWW instructional tool for modeling the distribution of chemical species in water, Computers & Geosciences, Volume 25, Issue 4, p. 347-353, ISSN 0098-3004, DOI: 10.1016/S0098-3004(98)00138-1. (http://www.sciencedirect.com/science/article/B6V7D-3WS6D6F-6/2/581b3dc8fc759c13aaf6fd0c9cb3c16d)

WEB-PHREEQ HOMEPAGE

B.Saini-Eidukat
Geochemistry
Geology 428/628