[CHNOSZ-commits] r845 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/thermo vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Thu Jun 27 14:40:46 CEST 2024 

Author: jedick
Date: 2024-06-27 14:40:45 +0200 (Thu, 27 Jun 2024)
New Revision: 845

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
   pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
OBIGT: restore steam (H2O,g)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2024-06-16 06:15:32 UTC (rev 844)
+++ pkg/CHNOSZ/DESCRIPTION	2024-06-27 12:40:45 UTC (rev 845)
@@ -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 at R: c(
     person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),

Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2024-06-16 06:15:32 UTC (rev 844)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2024-06-27 12:40:45 UTC (rev 845)
@@ -15,7 +15,7 @@
 \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
 \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{Δ<I>G</I>°}}{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}.
+
     }
 
 }

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv	2024-06-16 06:15:32 UTC (rev 844)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv	2024-06-27 12:40:45 UTC (rev 845)
@@ -13,6 +13,7 @@
 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

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-06-16 06:15:32 UTC (rev 844)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-06-27 12:40:45 UTC (rev 845)
@@ -42,6 +42,7 @@
 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",H<sub>2</sub>O,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 Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@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 Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@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

Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)

Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib	2024-06-16 06:15:32 UTC (rev 844)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib	2024-06-27 12:40:45 UTC (rev 845)
@@ -263,6 +263,14 @@
   doi       = {10.2113/gsecongeo.80.5.1365},
 }
 
+ at 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},

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