diff --git a/DESCRIPTION b/DESCRIPTION index a5b9a74..fbb335e 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ -Date: 2024-06-04 +Date: 2024-06-27 Package: CHNOSZ -Version: 2.1.0-17 +Version: 2.1.0-18 Title: Thermodynamic Calculations and Diagrams for Geochemistry Authors@R: c( person("Jeffrey", "Dick", , "j3ffdick@gmail.com", role = c("aut", "cre"), diff --git a/inst/NEWS.Rd b/inst/NEWS.Rd index cb62732..bca8b21 100644 --- a/inst/NEWS.Rd +++ b/inst/NEWS.Rd @@ -15,7 +15,7 @@ \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{CP}}{Cp}}} \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{ΔG°}}{ΔG°}}} -\section{Changes in CHNOSZ version 2.1.0-17 (2024-06-15)}{ +\section{Changes in CHNOSZ version 2.1.0-18 (2024-06-27)}{ \itemize{ @@ -48,6 +48,8 @@ \item Restore \code{lines} to the output of \code{diagram()} for the x and y values of predominance field boundaries. + \item OBIGT: Restore steam (H\s{2}O,g) in \file{inorganic_gas.csv}. + } } diff --git a/inst/extdata/OBIGT/inorganic_gas.csv b/inst/extdata/OBIGT/inorganic_gas.csv index 79953cc..090e371 100644 --- a/inst/extdata/OBIGT/inorganic_gas.csv +++ b/inst/extdata/OBIGT/inorganic_gas.csv @@ -13,6 +13,7 @@ radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0 sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,-3000 "sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,-2000 xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,-8000 +steam,H2O,H2O,gas,Joh92,NA,1990-03-24,CGL,cal,-54524.8,-57935.1,44.763,NA,0,12.6647,-0.0104041,1307.8,0,0,0,0,-2523.15 "nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,-1000 "nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,-1000 "hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,-2500 diff --git a/inst/extdata/OBIGT/refs.csv b/inst/extdata/OBIGT/refs.csv index 6013825..e49e639 100644 --- a/inst/extdata/OBIGT/refs.csv +++ b/inst/extdata/OBIGT/refs.csv @@ -42,6 +42,7 @@ SHD91.1,"D. A. Sverjensky, J. J. Hemley and W. M. D'Angelo",1991,"Geochim. Cosmo SHD91.2,"D. A. Sverjensky, J. J. Hemley and W. M. D'Angelo",1991,"Geochim. Cosmochim. Acta 55, 989-1004","annite: G and H revision for K-bearing silicates [after @SHD91]",https://doi.org/10.1016/0016-7037(89)90341-4 JUN92,"C. de Capitani",1992,"JUN92.bs database supplied with Theriak/Domino software","data as listed in `JUN92.bs` data file",http://titan.minpet.unibas.ch/minpet/theriak/theruser.html JOH92,"J. W. Johnson and E. H. Oelkers and H. C. Helgeson",1992,"Comp. Geosci. 18, 899-947",H2O,https://doi.org/10.1016/0098-3004(92)90029-Q +Joh92,"J. W. Johnson",1992,"Personal calculation","steam: "Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the @HGK84 equation of state to temperatures < the saturation temperature (99.632 C)."", SPRONS92.1,"H. C. Helgeson et al.",1992,"sprons92.dat computer data file","titanite: @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "", SPRONS92.2,"H. C. Helgeson et al.",1992,"sprons92.dat computer data file","Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "", Sho92.1,"E. L. Shock",1992,"Geochim. Cosmochim. Acta 56, 3481-3491","diketopiperazine GHS",https://doi.org/10.1016/0016-7037(92)90392-V diff --git a/inst/extdata/thermo/stoich.csv.xz b/inst/extdata/thermo/stoich.csv.xz index 2872dff..1d7b89a 100644 Binary files a/inst/extdata/thermo/stoich.csv.xz and b/inst/extdata/thermo/stoich.csv.xz differ diff --git a/vignettes/OBIGT.bib b/vignettes/OBIGT.bib index 000f85a..8713bc8 100644 --- a/vignettes/OBIGT.bib +++ b/vignettes/OBIGT.bib @@ -263,6 +263,14 @@ @Article{JH85 doi = {10.2113/gsecongeo.80.5.1365}, } +@TechReport{Joh92, + author = {Johnson, J. W.}, + institution = {Personal calculation, Earth Sciences Dept., Lawrence Livermore National Lab, Livermore, CA}, + title = {{sprons92.dat} data file for {SUPCRT92}}, + year = {1992}, + note = {Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C).}, +} + @Article{JOH92, author = {Johnson, James W. and Oelkers, Eric H. and Helgeson, Harold C.}, journal = {Computers \& Geosciences},