PHREEQC

Favourite geochemical modelling program, now extended also towards chemistry.

PHREEQC

Authors of the code: David L. Parkhurst and C.A.J. Appelo

Homepage: The project homepage contains the sources, binaries (Windows, Linux, Mac OS X), documentation and lots of other useful stuff.

https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/

Source: Source code is available in the project homepage.

https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/

Reference: Parkhurst, D.L., and Appelo, C.A.J., 2013, Description of input and examples for PHREEQC version 3—A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: U.S. Geological Survey Techniques and Methods, book 6, chap. A43, 497 p.

Description & Use:

PHREEQC is one of the major nowadays geochemical programs used for aqueous speciation modelling. For more information about the program and its usage in geochemistry and chemistry, please visit the project homepage, read the attached original manuals or check our attempts (Mobile Chemistry Portal).

https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/

http://www.jh-inst.cas.cz/~liska/PHREEQC2.htm

http://www.jh-inst.cas.cz/~liska/Phreeqc.htm

Quick start: check the included manuals

JH-CEBOCALE:

The program package contains several database files, which differ in number of included species and related parameters. The newly presented database JH-CEBOCALE.dat is a composition of existing files llnl.dat, sit.dat, minteq.v4.dat, thermoddem.dat and PSINA.dat plus many other equilibrium data added either directly from literature (i.e. they are experimental-based), or as results of qualified predictions (mainly empirical). It supports equilibrium calculations throughout inorganic as well as (bio)organic chemistry in aqueous solutions.

The experimental (at the moment very incomplete) kinetic version JH-CEBOCALE-k.dat enables modelling of systems where the rate laws and appropriate rate constants are known from the literature, with respect to PHREEQC limitation to aqueous solutions mainly of inorganic species. Because the database contains intentionally disconnections between individual oxidation states of each element, it is also possible to use it only for equilibrium calculations in cases where redox processes are known not to proceed.

To get inspiration, for what PHREEQC calculations could be useful not in geology, geochemistry or hydrogeology but in chemistry, few typical application examples were prepared.

Program status:

The current package contains PHREEQC binaries of version 3.4.8 compiled for the particular Android hardware platforms and adapted for running in generic, stock devices. The app requires permission to access the file-storage. It works completely offline and does not contain ads.

License:

The distribution is published for free at Mobile Chemistry Portal and Google Play Store with kind permission of David Parkhurst.

For more details on licenses of used software, please check the included README file and the corresponding license files inside of the package.

Use of the original PHREEQC logo was also kindly permitted by David Parkhurst.

For completeness, together with our newly proposed database and chemical examples, all other files from the standard PHREEQC distribution (incl. manual, geochemical sample files, default database files) are also packed. Please note that some example files (which require plotting capabilities) will work only to produce the text output, not the graphs.

Contact:

Compilation of the source code for Android/Windows as well as the Android/Windows app development was done by Alan Liška (alan.liska@jh-inst.cas.cz) and Veronika Růžičková (sucha.ver@gmail.com), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.

Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm