[CHNOSZ-commits] r964 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/misc inst/extdata/thermo vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Tue Feb 17 17:21:45 CET 2026
Author: jedick
Date: 2026-02-17 17:21:44 +0100 (Tue, 17 Feb 2026)
New Revision: 964
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/thermo/refs.csv
pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
Add skutterudite and heazlewoodite from Majzlan et al. (2022)
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/DESCRIPTION 2026-02-17 16:21:44 UTC (rev 964)
@@ -1,6 +1,6 @@
-Date: 2026-01-12
+Date: 2026-02-17
Package: CHNOSZ
-Version: 2.2.0-30
+Version: 2.2.0-31
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 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2026-02-17 16:21:44 UTC (rev 964)
@@ -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 2.2.0-23 (2026-01-07)}{
+\section{Changes in CHNOSZ version 2.2.0-31 (2026-02-17)}{
\itemize{
@@ -31,6 +31,9 @@
\item Add stibnite (Sb\s{2}S\s{3}) from
\href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}.
+ \item Add skutterudite (CoAs\s{2.92}) and heazlewoodite (Ni\s{3}S\s{2})
+ from \href{https://doi.org/10.2138/am-2022-8337}{Majzlan et al. (2022)}.
+
\item Add \code{phosphorylate()} to calculate affinity of phosphorylation
reactions with pH-dependent speciation, including Mg-complexed species.
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2026-02-17 16:21:44 UTC (rev 964)
@@ -272,3 +272,5 @@
UO2.6667,UO2.67,UO2.6667,cr,NEA20,NA,2024-07-02,CGL,J,-1123157,-1191600,94.18,79.31,33.44,93.089,0.00916,-1437200,0,0,NA,NA,2000
gamma-UO3,gamma-UO3,UO3,cr,NEA20,NA,2024-07-02,CGL,J,-1145739,-1223800,96.11,81.67,35.56,88.103,0.01664,-1012800,0,0,NA,NA,850
stibnite,Sbn,Sb2S3,cr,RH95,NA,2025-11-11,CGL_Ttr,J,-149800,-151400,182,119.75,73.41,170.5,-0.00486,753900,-997.8,0,NA,NA,829
+skutterudite,Skt,CoAs2.92,cr,MKL+22,NA,2026-02-17,CGL,J,-79900,-88200,106.4,90.5,41.59,109.6,0.008507,-533100,-269.5,0,0,0,1000
+heazlewoodite,Hzl,Ni3S2,cr,MKL+22,NA,2026-02-17,CGL,J,-210000,-216000,133.8,118.8,40.95,136.1,0.023,-872400,-249,0,0,0,1000
Modified: pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv 2026-02-17 16:21:44 UTC (rev 964)
@@ -318,6 +318,7 @@
"OBIGT","cadmium","cr","J",-22.72,,
"OBIGT","germanium","cr","J",17.63,,
"OBIGT","CoSO4","cr","cal",8.39,,
+"OBIGT","skutterudite","cr","J",,,-509
"OBIGT","octadecane","cr","cal",-2.63,,
"OBIGT","nonadecane","cr","cal",-13.32,,
"OBIGT","eicosane","cr","cal",-2.79,,
Modified: pkg/CHNOSZ/inst/extdata/thermo/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/refs.csv 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/inst/extdata/thermo/refs.csv 2026-02-17 16:21:44 UTC (rev 964)
@@ -315,6 +315,7 @@
NEA20.1,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium",UO<sub>3</sub>,https://doi.org/10.1787/bf86a907-en
LXW21,"X. Liu, C. Xiao and Y. Wang",2021,"Chem. Geol. 584, 120488",H<sub>2</sub>WO<sub>4</sub>,https://doi.org/10.1016/j.chemgeo.2021.120488
LXW21.1,"X. Liu, C. Xiao and Y. Wang",2021,"Chem. Geol. 584, 120488","scheelite Cp",https://doi.org/10.1016/j.chemgeo.2021.120488
+MKL+22,"J. Majzlan et al.",2022,"Am. Mineral. 107, 2219-2225","skutterudite and heazlewoodite",https://doi.org/10.2138/am-2022-8337
WV22,"A. E. Williams-Jones and O. V. Vasyukova",2022,"Econ. Geol. 117, 513-528","data compilation for Co minerals",https://doi.org/10.5382/econgeo.4895
BS23,"G. Boyer and E. Shock",2023,"The Complicator (prototype) (v0.0.2)","In complexes; corrected H [@OBIGT25]",https://doi.org/10.5281/zenodo.8206644
AZ23,"N. N. Akinfiev and A. V. Zotov",2023,"Geol. Ore Deposits 65, 1-10","Cu<sup>+</sup> and CuO<sup>-</sup>",https://doi.org/10.1134/S1075701523010026
Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib 2026-02-09 23:08:58 UTC (rev 963)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib 2026-02-17 16:21:44 UTC (rev 964)
@@ -1949,6 +1949,17 @@
doi = {10.1016/j.gca.2024.04.023},
}
+ at Article{MKL+22,
+ author = {Juraj Majzlan and Stefan Kiefer and Kristina Lilova and Tamilarasan Subramani and Alexandra Navrotsky and Marek Tuhý and Anna Vymazalová and Dmitriy A. Chareev and Edgar Dachs and Artur Benisek},
+ journal = {American Mineralogist},
+ title = {Calorimetric study of skutterudite (CoAs\textsubscript{2.92}) and heazlewoodite (Ni\textsubscript{3}S\textsubscript{2})},
+ year = {2022},
+ number = {12},
+ pages = {2219--2225},
+ volume = {107},
+ doi = {10.2138/am-2022-8337},
+}
+
@Article{KBJ24,
author = {Andrew W. Knight and Charles R. Bryan and Carlos F. Jové-Colón},
journal = {Applied Geochemistry},
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