data: Thermodynamic Database and System Settings

Description Usage Format References See Also Examples

Description

Run data(thermo) to initialize all of the data used in CHNOSZ. This includes the computational settings, thermodynamic database, and system settings (chemical species).

The system settings are changed using basis and species. To restore the default system settings (no species loaded), use basis("").

The thermodynamic database is changed using add.obigt and mod.obigt. To restore the default database, use data(OBIGT).

The computational settings are changed using water, P.units, T.units, E.units or by direct manipulation of thermo$opt, as well as some other commands (e.g. mod.buffer). To restore the default computational settings, thermodynamic database, and system settings, use data(thermo).

In an interactive session, use data(thermo) to restore the thermodynamic database and computational and system settings to their initial state. Or, use basis("") to clear the system settings (basis and species), or data(OBIGT) to restore the default database.

The data files provided with CHNOSZ are in the data and extdata/OBIGT directories of the package. The *.csv files in these directories are used to build the thermo data object in an environment named CHNOSZ. The structure of the thermo object is described below.

Usage

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Format

The items in the thermo object are documented below.

References

Cox, J. D., Wagman, D. D. and Medvedev, V. A., eds. (1989) CODATA Key Values for Thermodynamics. Hemisphere Publishing Corporation, New York, 271 p. http://www.worldcat.org/oclc/18559968

Johnson, J. W., Oelkers, E. H. and Helgeson, H. C. (1992) SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C. Comp. Geosci. 18, 899–947. https://doi.org/10.1016/0098-3004(92)90029-Q

Shock, E. L. et al. 1998 SLOP98.dat (computer data file). http://geopig.asu.edu/supcrt92_data/slop98.dat, accessed on 2005-11-05. Current location: http://geopig.asu.edu/?q=tools.

Wagman, D. D., Evans, W. H., Parker, V. B., Schumm, R. H., Halow, I., Bailey, S. M., Churney, K. L. and Nuttall, R. L. (1982) The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. J. Phys. Chem. Ref. Data 11 (supp. 2), 1–392. https://srd.nist.gov/JPCRD/jpcrdS2Vol11.pdf

See Also

Other data files, supporting the examples and vignettes, are documented separately at extdata.

Examples

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## where are the data files in CHNOSZ?
system.file("data", package="CHNOSZ")
system.file("extdata", package="CHNOSZ")

## exploring thermo$obigt
# what physical states there are
unique(thermo$obigt$state)
# formulas of ten random species
n <- nrow(thermo$obigt)
thermo$obigt$formula[runif(10)*n]

CHNOSZ documentation built on Oct. 11, 2017, 3:01 a.m.