This R package provides functions and data sets to support chemical thermodynamic modeling in biochemistry and low-temperature geochemistry. The features include calculation of the standard molal thermodynamic properties and chemical affinities of reactions involving minerals and/or biomolecules; a database of thermodynamic properties of aqueous, crystalline and gaseous species; amino acid group additivity for the standard molal thermodynamic properties of neutral and ionized proteins; use of the revised Helgeson-Kirkham-Flowers equations of state for aqueous species; construction of equilibrium activity diagrams as a function of temperature, pressure, and chemical activities or fugacities of basis species.
Download R from the Comprehensive R Archive Network (CRAN). Launch an R session, then use these commands to install and load the package and run the examples from the documentation.install.packages("CHNOSZ")
|download||Download CHNOSZ, and get other files ( news pdf refs )|
|examples||Output from examples (including figures)|
|demos||Demos (longer examples, with figures)|
|vignettes||Vignettes (now with An Introduction and Thermodynamic data)|
|anim||Animations of equilibrium activity diagrams (2013)|
|transfer||Reaction path calculations in CHNOSZ (2009)|
CHNOSZ is on R-Forge. Updates to the package will be made there before being posted to this website or to CRAN. Get the latest development version using:
CHNOSZ is free software made available under the GPL.
The maintainer of this package is Jeffrey Dick. Please contact me at firstname.lastname@example.org.
Work on this project through 2008 was supported by research grants from the U.S. National Science Foundation and Department of Energy. In 2009-2011, development of this package was based upon work supported by the National Science Foundation under Grant No. EAR-0847616.
To cite CHNOSZ, use this reference: Dick, 2008. The thermodynamic database represents the work of many different authors. If you publish results of calculations using any of these data, please cite the primary data sources! For a list of references, use the browse.refs() function in the package, or access the table of references here.