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.

Maintainer: Jeffrey Dick <j3ffdick at gmail.com>

Author(s): Jeffrey Dick

Install package and any missing dependencies by running this line in your R console:

install.packages("CHNOSZ")

Depends R (>= 3.1.0)
Imports grDevices, graphics, stats, utils, colorspace
Suggests limSolve, testthat, knitr, rmarkdown, tufte, RSVGTipsDevice
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canprot, ecipex
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Package CHNOSZ
Materials
URL http://www.chnosz.net/ http://chnosz.r-forge.r-project.org/
Task Views ChemPhys
Version 1.1.0
Published 2017-05-04
License GPL (>= 2)
BugReports
SystemRequirements
NeedsCompilation yes
Citation
CRAN checks CHNOSZ check results
Package source CHNOSZ_1.1.0.tar.gz