[CHNOSZ-commits] r846 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Fri Nov 8 02:16:29 CET 2024 

Author: jedick
Date: 2024-11-08 02:16:28 +0100 (Fri, 08 Nov 2024)
New Revision: 846

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/vignettes/OBIGT.bib
Log:
OBIGT: Fix c parameter for nesquehonite


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2024-06-27 12:40:45 UTC (rev 845)
+++ pkg/CHNOSZ/DESCRIPTION	2024-11-08 01:16:28 UTC (rev 846)
@@ -1,6 +1,6 @@
-Date: 2024-06-27
+Date: 2024-11-08
 Package: CHNOSZ
-Version: 2.1.0-18
+Version: 2.1.0-19
 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	2024-06-27 12:40:45 UTC (rev 845)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2024-11-08 01:16:28 UTC (rev 846)
@@ -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 2.1.0-18 (2024-06-27)}{
+\section{Changes in CHNOSZ version 2.1.0-19 (2024-11-08)}{
 
     \itemize{
 
@@ -50,6 +50,8 @@
 
       \item OBIGT: Restore steam (H\s{2}O,g) in \file{inorganic_gas.csv}.
 
+      \item OBIGT: Fix sign of \emph{c} parameter for nesquehonite. Thanks to James Leong and Grayson Boyer.
+
     }
 
 }

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2024-06-27 12:40:45 UTC (rev 845)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2024-11-08 01:16:28 UTC (rev 846)
@@ -42,8 +42,8 @@
 iron,Fe,Fe,cr4,RHF78.2,OBIGT.1,1978-05-05,CGL,cal,979.29,1252.891,7.438,NA,7.092,6.74,0.0016,0,0,0,0,0,1812
 malachite,Mal,Cu2(OH)2(CO3),cr,HDNB78,NA,1978-05-05,CGL,cal,-214204,-251900,44.5,NA,54.86,27.76,0.04378,-134000,0,0,0,0,-780
 metacinnabar,Met-Cin,HgS,cr,HDNB78,NA,1978-05-05,CGL,cal,-10437,-11800,21.2,NA,30.169,10.52,0.00363,0,0,0,0,0,-1000
-nesquehonite,Nsh,MgCO3*3H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-412035,-472576,46.76,NA,74.79,-1574.804,3.899173,-41732500,0,0,0,0,306.5
-nesquehonite,Nsh,MgCO3*3H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-412132.322,-479914.417,22.4732,NA,74.79,25.246,0.091289,-422200,0,0,0,0,-340
+nesquehonite,Nsh,MgCO3*3H2O,cr,HDNB78,RH72,2024-11-08,CGL,cal,-412035,-472576,46.76,56.808,74.79,-1574.804,3.899173,41732500,0,0,0,0,306.5
+nesquehonite,Nsh,MgCO3*3H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-412132.322,-479914.417,22.4732,NA,74.79,25.246,0.091289,422200,0,0,0,0,-340
 nickel,Ni,Ni,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,7.14,NA,6.588,4.06,0.00704,0,0,0,0,0,633
 nickel,Ni,Ni,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,79.615,167.295,7.434,NA,6.588,6,0.0018,0,0,0,0,0,1725
 "potassium oxide",K-Ox,K2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-77056,-86800,22.5,NA,40.38,18.51,0.00865,-88000,0,0,0,0,-1100

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-06-27 12:40:45 UTC (rev 845)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2024-11-08 01:16:28 UTC (rev 846)
@@ -4,8 +4,9 @@
 Kel60.3,"K. K. Kelley",1960,"U. S. Bureau of Mines Bull. 584","gypsum Cp",https://www.worldcat.org/oclc/693388901
 Pan70,"L. B. Pankratz",1970,"U. S. Bureau of Mines Report of Investigations 7430",chlorargyrite,https://www.worldcat.org/oclc/14154245
 PK70,"L. B. Pankratz and E. G. King",1970,"U. S. Bureau of Mines Report of Investigations 7435","bornite and chalcopyrite",https://www.worldcat.org/oclc/14154292
+RH72,"R. A. Robie and B. S. Hemingway",1972,"Am. Mineral. 57, 1768-1781","nesquehonite Cp",https://pubs.geoscienceworld.org/msa/ammin/article-pdf/57/11-12/1768/4256711/am-1972-1768.pdf
 BKK77,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement","willemite Cp",https://www.worldcat.org/oclc/695258
-HDNB78,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","minerals",https://www.worldcat.org/oclc/13594862
+HDNB78,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229",minerals,https://www.worldcat.org/oclc/13594862
 HDNB78.2,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","celestite V and Cp parameters",https://www.worldcat.org/oclc/13594862
 RHF78,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",chlorargyrite,https://doi.org/10.3133/b1452
 RHF78.2,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",iron,https://doi.org/10.3133/b1452
@@ -29,7 +30,7 @@
 SH88.3,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036",Ag<sup>+</sup>,https://doi.org/10.1016/0016-7037(88)90181-0
 SH88.4,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","K<sup>+</sup>, Na<sup>+</sup>, Ca<sup>+2</sup>, Mg<sup>+2</sup>, Cl<sup>-</sup>, and OH<sup>-</sup>",https://doi.org/10.1016/0016-7037(88)90181-0
 SHS89,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","inorganic neutral species",https://doi.org/10.1016/0016-7037(89)90341-4
-SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","SiO<sub>2</sub>",https://doi.org/10.1016/0016-7037(89)90341-4
+SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183",SiO<sub>2</sub>,https://doi.org/10.1016/0016-7037(89)90341-4
 Ber90,"R. G. Berman",1990,"Am. Mineral. 75, 328-344",annite,http://ammin.geoscienceworld.org/content/75/3-4/328
 Ber90.1,"R. G. Berman",1990,"Am. Mineral. 75, 328-344","almandine and ilmenite: modified H and/or S",http://ammin.geoscienceworld.org/content/75/3-4/328
 Eva90,"B. W. Evans",1990,"Lithos 25, 3-23","glaucophane and pumpellyite",https://doi.org/10.1016/0024-4937(90)90003-J
@@ -284,12 +285,12 @@
 SPD+19,"B. St Clair et al.",2019,"ACS Earth Space Chem 3, 905-921","metal carbonate and bicarbonate complexes and FeSO<sub>4</sub>",https://doi.org/10.1021/acsearthspacechem.9b00016
 AKK+20,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","Nb and Ta species",https://doi.org/10.1016/j.gca.2020.04.009
 LX20,"Liu and Xiao",2020,"Ore Geol. Rev. 117, 103289","huebnerite Cp",https://doi.org/10.1016/j.oregeorev.2019.103289
-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,"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
 WV22,"A. E. Williams-Jones and O. V. Vasyukova",2022,"Econ. Geol. 117, 513-528","parameters listed here",https://doi.org/10.5382/econgeo.4895
-HDR+24,"B. P. von der Heyden et al.",2024,"Can. J. Mineral. Petrol. 62, 77-93","carrollite",https://doi.org/10.3749/2300028
+HDR+24,"B. P. von der Heyden et al.",2024,"Can. J. Mineral. Petrol. 62, 77-93",carrollite,https://doi.org/10.3749/2300028
 NEA20,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","rutherfordine, beta-UO<sub>2</sub>(OH)<sub>2</sub>, and Na<sub>2</sub>U<sub>2</sub>O<sub>7</sub>",https://doi.org/10.1787/bf86a907-en
-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
+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
 MBA+24,"A. Migdisov, E. Bastrakov et al.",2024,"Geochim. Cosmochim. Acta","uranyl-carbonate, -chloride, -sulfate, and -hydroxide complexes",https://doi.org/10.1016/j.gca.2024.04.023
 RSS+24,"K. Robinson et al.",2024,"Geochim. Cosmochim. Acta 372, 62-80","alkylamines, benzylamines, and aminiums",https://doi.org/10.1016/j.gca.2024.03.013
 RSS+24.1,"K. Robinson et al.",2024,"Geochim. Cosmochim. Acta 372, 62-80","corrected V for tripropylaminium",https://doi.org/10.1016/j.gca.2024.03.013

Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib	2024-06-27 12:40:45 UTC (rev 845)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib	2024-11-08 01:16:28 UTC (rev 846)
@@ -1826,3 +1826,12 @@
   year      = {2024},
   doi       = {10.1016/j.gca.2024.04.023},
 }
+
+ at Article{RH72,
+  author    = {Robie, Richard A. and Hemingway, Bruce S.},
+  journal   = {American Mineralogist},
+  title     = {The heat capacities at low temperatures and entropies at 298.15 {K} of nesquehonite, {MgCO\textsubscript{3}·3H\textsubscript{2}O}, and hydromagnesite},
+  year      = {1972},
+  pages     = {1768--1781},
+  volume    = {57},
+}

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