[CHNOSZ-commits] r842 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2024-05-23 10:35:40 +0200 (Thu, 23 May 2024)
New Revision: 842

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
Log:
Add cerianite (CeO2) and chromite (FeCr2O4) from Robie and Hemingway (1995)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2024-05-19 01:31:37 UTC (rev 841)
+++ pkg/CHNOSZ/DESCRIPTION	2024-05-23 08:35:40 UTC (rev 842)
@@ -1,6 +1,6 @@
-Date: 2024-05-19
+Date: 2024-05-22
 Package: CHNOSZ
-Version: 2.1.0-14
+Version: 2.1.0-15
 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	2024-05-19 01:31:37 UTC (rev 841)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2024-05-23 08:35:40 UTC (rev 842)
@@ -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 2.1.0-13 (2024-05-17)}{
+\section{Changes in CHNOSZ version 2.1.0-15 (2024-05-22)}{
 
     \itemize{
 
@@ -40,6 +40,10 @@
 
       \item Add alkylamines, benzylamines, and aminiums from \href{https://doi.org/10.1016/j.gca.2024.03.013}{Robinson et al. (2024)}.
 
+      \item \samp{OBIGT/inorganic_cr.csv}: Add cerianite (CeO\s{2}) and
+      chromite (FeCr\s{2}O\s{4}) from
+      \href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}.
+
     }
 
 }

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2024-05-19 01:31:37 UTC (rev 841)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2024-05-23 08:35:40 UTC (rev 842)
@@ -158,3 +158,5 @@
 rutherfordine,Rfd,UO2CO3,cr,NEA20,NA,2023-08-07,CGL,J,-1564701,-1691302,144.2,120.1,0,122.8563,0.04468312,-2706665,0,0,0,0,1273
 beta-UO2(OH)2,Sho,UO2(OH)2,cr,NEA20,NA,2023-08-07,CGL,J,-1398683,-1533800,138,141,0,41.8,0.2,3530000,0,0,0,0,1273
 Na2U2O7,Na2U2O7,Na2U2O7,cr,NEA20,NA,2023-08-07,CGL,J,-3011454,-3203800,275.9,227.3,0,262.83,0.014653,-3549000,0,0,0,0,1273
+chromite,Chr,FeCr2O4,cr,RH95,NA,2024-05-23,CGL,J,-1344500,-1445500,146,133.58,44.01,301.8,-0.04157,487700,-2803,1.147E-05,0,0,-1800
+cerianite,Cei,CeO2,cr,RH95,NA,2024-05-23,CGL,J,-1024600,-1088700,62.3,61.63,23.85,80.29,0.005699,-729400,-209.9,0,0,0,-1800

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-05-19 01:31:37 UTC (rev 841)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-05-23 08:35:40 UTC (rev 842)
@@ -57,7 +57,7 @@
 HSS95,"J. R. Haas, E. L. Shock and D. C. Sassani",1995,"Geochim. Cosmochim. Acta 59, 4329-4350","complexes of rare earth elements",https://doi.org/10.1016/0016-7037(95)00314-P
 PH95,"V. A. Pokrovskii and H. C. Helgeson",1995,"Am. J. Sci. 295, 1255-1342","aluminum species",https://doi.org/10.2475/ajs.295.10.1255
 PK95,"V. B. Parker and I. L. Khodakovskii",1995,"J. Phys. Chem. Ref. Data 24, 1699-1745",melanterite,https://doi.org/10.1063/1.555964
-RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","gypsum, manganese, manganosite, pyrolusite, bixbyite, hausmannite, huebneritecobalt, cobalt monoxide, guite, cattierite, linnaeite, wustite, willemite, and zinc",https://doi.org/10.3133/b2131
+RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","bixbyite, cattierite, cerianite, chromite, cobalt, cobalt monoxide, guite, gypsum, hausmannite, huebnerite, linnaeite, manganese, manganosite, pyrolusite, willemite, wustite, zinc",https://doi.org/10.3133/b2131
 RH95.1,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","hydrogen fluoride and hydrogen chloride",https://doi.org/10.3133/b2131
 RH95.2,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76",https://doi.org/10.3133/b2131
 RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C",https://doi.org/10.3133/b2131

Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2024-05-19 01:31:37 UTC (rev 841)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2024-05-23 08:35:40 UTC (rev 842)
@@ -280,7 +280,7 @@
 "OBIGT","triethylaminium","aq","J",,3.11,
 "OBIGT","propylaminium","aq","J",,3.04,
 "OBIGT","dipropylaminium","aq","J",,3.06,
-"OBIGT","tripropylaminium","aq","J",,3.77,
+"OBIGT","tripropylaminium","aq","J",,3.35,
 "OBIGT","butylaminium","aq","J",,3.12,
 "OBIGT","dibutylamine","aq","J",,-1.3,
 "OBIGT","dibutylaminium","aq","J",,3.16,

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