CHNOSZ: Chemical Thermodynamics and Activity Diagrams

An integrated set of tools for thermodynamic calculations in compositional biology and geochemistry. Thermodynamic properties are taken from a database for minerals and inorganic and organic aqueous species including biomolecules, or from amino acid group additivity for proteins. High-temperature properties are calculated using the revised Helgeson-Kirkham-Flowers equations of state for aqueous species. Functions are provided to define a system using basis species, automatically balance reactions, calculate the chemical affinities of reactions for selected species, and plot the results on potential diagrams or equilibrium activity diagrams. Experimental features are available to calculate activity coefficients for aqueous species or for multidimensional optimization of thermodynamic variables using an objective function.

Version: 1.1.0
Depends: R (≥ 3.1.0)
Imports: grDevices, graphics, stats, utils, colorspace
Suggests: limSolve, testthat, knitr, rmarkdown, tufte, RSVGTipsDevice
Published: 2017-05-04
Author: Jeffrey Dick
Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
License: GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
URL: http://www.chnosz.net/, http://chnosz.r-forge.r-project.org/
NeedsCompilation: yes
Citation: CHNOSZ citation info
Materials: NEWS
In views: ChemPhys
CRAN checks: CHNOSZ results

Downloads:

Reference manual: CHNOSZ.pdf
Vignettes: An Introduction to CHNOSZ
Regressing thermodynamic data
Thermodynamic data in CHNOSZ
Equilibrium in CHNOSZ
Hot-spring proteins in CHNOSZ
Winding journey down (in Gibbs energy)
Package source: CHNOSZ_1.1.0.tar.gz
Windows binaries: r-devel: CHNOSZ_1.1.0.zip, r-release: CHNOSZ_1.1.0.zip, r-oldrel: CHNOSZ_1.1.0.zip
OS X El Capitan binaries: r-release: CHNOSZ_1.1.0.tgz
OS X Mavericks binaries: r-oldrel: CHNOSZ_1.1.0.tgz
Old sources: CHNOSZ archive

Reverse dependencies:

Reverse imports: ecipex

Linking:

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