OBIGT: Update parameters for cassiterite

git-svn-id: svn://scm.r-forge.r-project.org/svnroot/chnosz/pkg/CHNOSZ@868 edb9625f-4e0d-4859-8d74-9fd3b1da38cb

DESCRIPTION

@@ -1,6 +1,6 @@
-Date: 2025-01-08
+Date: 2025-01-17
 Package: CHNOSZ
-Version: 2.1.0-39
+Version: 2.1.0-40
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors@R: c(
     person("Jeffrey", "Dick", , "[email protected]", role = c("aut", "cre"),

inst/NEWS.Rd

@@ -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{&Delta;<I>G</I>&deg;}}{ΔG°}}}
 
-\section{Changes in CHNOSZ version 2.1.0-39 (2025-01-08)}{
+\section{Changes in CHNOSZ version 2.1.0-40 (2025-01-17)}{
 
   \subsection{OBIGT DEFAULT DATA}{
     \itemize{
@@ -36,15 +36,16 @@
       \item Add tantalum species from
       \href{https://doi.org/10.1016/j.gca.2024.10.019}{Hu et al. (2024)}.
 
-      \item Add Sn\S{+2}, Th\S{+4}, and Sn chloride complexes from
-      \href{https://doi.org/10.1016/j.gsf.2023.101624}{Liu et al. (2023)}.
+      \item Add Sn chloride complexes and updated parameters for Sn\S{+2},
+      Th\S{+4} from \href{https://doi.org/10.1016/j.gsf.2023.101624}{Liu et al.
+        (2023)}.
 
       \item Move americium complexes from \file{SLOP98.csv} back to
       \file{inorganic_aq.csv} (entropy of the element Am has been available for
       checking GHS self-consistency since version 1.4.0).
 
-      \item \file{inorganic_cr.csv}: Add cerianite (CeO\s{2}) and
-      chromite (FeCr\s{2}O\s{4}) from
+      \item \file{inorganic_cr.csv}: Add cerianite (CeO\s{2}), chromite
+      (FeCr\s{2}O\s{4}), and cassiterite (SnO\s{2}) from
       \href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}.
 
       \item Restore steam (H\s{2}O,g) in \file{inorganic_gas.csv}.
@@ -83,10 +84,11 @@
   \subsection{OTHER CHANGES}{
     \itemize{
 
-      \item \code{OBIGT} now lists \samp{CGL_Ttr} in \code{model} for species
-      whose \code{T} value denotes a phase stability limit (as opposed to a Cp
-      equation limit).  This replaces the (overloaded) use of signed values of
-      \code{T}.
+      \item \code{OBIGT} now uses \samp{CGL_Ttr} as the \code{model} for
+      species whose \code{T} value denotes a phase stability limit above which
+      \code{subcrt()} returns NA values (in contrast to \samp{CGL}, for which
+      the value of \code{T} is a Cp equation limit that only produces a
+      warning). This replaces the use of signed values of \code{T}.
 
       \item \code{check.EOS()} now uses values of Born coefficients \emph{X}
       and \emph{Q} that are consistent with either SUPCRT92 or DEW, depending

inst/extdata/OBIGT/SLOP98.csv

@@ -148,3 +148,5 @@ PdCl2,PdCl2,PdCl2,aq,SS98a.3,NA,2015-08-16,HKF,cal,-34080,-51390,4.2,37.8,32.4,6
 PdCl3-,PdCl3-,PdCl3-,aq,SS98a.3,NA,2015-08-16,HKF,cal,-68390,-98890,2.5,44.6,62.9,10.9057,18.8497,-1.6645,-3.5581,46.9452,6.0491,1.5895,-1
 PdCl4-2,PdCl4-2,PdCl4-2,aq,SS98a.3,NA,2015-08-16,HKF,cal,-102130,-149470,-11.7,41.4,96.8,16.1552,31.6662,-6.698,-4.088,61.6845,5.4024,3.3914,-2
 CoCl+,CoCl+,CoCl+,aq,SSH97,NA,2007-10-16,HKF,cal,-45157,-53965,-11.27,17.02,-1.5,1.8028,-3.3766,7.0702,-2.6394,22.7656,0.4323,0.7191,1
+Th+4,Th+4,Th+4,aq,SSWS97,NA,1997-11-07,HKF,cal,-168500,-183800,-101,-0.2,-53.4,-4.2886,-18.25,12.9154,-2.0244,40.2222,-3.0752,3.7093,4
+Sn+2,Sn+2,Sn+2,aq,SSWS97,NA,1997-11-11,HKF,cal,-6570,-2100,-4,-15.5,-15.6,0.0094,-7.7516,8.781,-2.4584,7.416,-6.1919,1.1216,2

inst/extdata/OBIGT/SUPCRT92.csv

@@ -31,6 +31,7 @@ brucite,Brc,Mg(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-199646,-221390,15.09,NA,24.
 Ca-Al-pyroxene,Ca-Al-Px,CaAl(AlSi)O6,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-742067,-783793,35,NA,63.5,54.13,0.00642,-1490000,0,0,0,0,1400
 Ca-phillipsite,Ca-Php,Ca(Al2Si5)O14*5H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,166.6,NA,265,145.82,0.05267,-1913000,0,0,0,0,848
 Ca-phillipsite,Ca-Php,Ca(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,165.3767,NA,265,149.01,0.04641,-1643000,0,0,0,0,1000
+cassiterite,Cst,SnO2,cr,JH85,RH95.7,1978-05-05,CGL_Ttr,cal,-124260,-138800,12.5,NA,21.55,17.246,0.0028026,-490010,0,0,0,0,1903
 calcite,Cal,CaCO3,cr,HDNB78,PB82,1990-03-09,CGL,cal,-269880,-288552,22.15,NA,36.934,24.98,0.00524,-620000,0,0,0,0,1200
 celadonite,Cln,K(MgAl)Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,74.9,NA,157.1,80.25,0.0253,-1854000,0,0,0,0,1000
 chabazite,Cbz,Ca(Al2Si4)O12*6H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,152.9,NA,247.76,146,0.04447,-1643000,0,0,0,0,1000

inst/extdata/OBIGT/inorganic_aq.csv

@@ -916,5 +916,5 @@ Sn+4,Sn+4,Sn+4,aq,LYX23,NA,2025-01-05,HKF,cal,600,-18083.8,-112.9,-56.12,-61.76,
 Th+4,Th+4,Th+4,aq,LYX23,SSWS97.6,2025-01-05,HKF,cal,-168500,-183800,-101,-53.54,-60.6,-5.2739,-20.6582,13.8696,-1.925,8.9637,-13.9401,3.7093,4
 Sn+2,Sn+2,Sn+2,aq,LYX23,SSWS97.6,2025-01-05,HKF,cal,-6570,-2100,-4,-11.14,-15.5584,0.0142,-7.7466,8.7948,-2.4588,9.9465,-5.3042,1.119,2
 SnCl+,SnCl+,SnCl+,aq,LYX23,NA,2025-01-05,HKF,cal,-39962,-41670,17.5442,8.7913,9.2717,3.1277,-0.1446,5.8069,-2.773,13.8796,-1.2438,0.278,1
-SnCl2,SnCl2,SnCl2,aq,LYX23,NA,2025-01-05,HKF,cal,-72232,-81852,32.2825,13.9082,37.0637,6.8239,8.8804,2.2598,-3.1461,13.9676,-0.2015,-0.038,0
-SnCl3-,SnCl3-,SnCl3-,aq,LYX23,NA,2025-01-05,HKF,cal,-103547,-121668,45.0481,4.2091,68.0292,11.3814,20.0081,-2.1139,-3.6061,17.0106,-2.1772,0.9093,-1
+SnCl2,SnCl2,SnCl2,aq,LYX23,NA,2025-01-05,HKF,cal,-72232,-81852,33.2825,13.9082,37.0637,6.8239,8.8804,2.2598,-3.1461,13.9676,-0.2015,-0.038,0
+SnCl3-,SnCl3-,SnCl3-,aq,LYX23,NA,2025-01-05,HKF,cal,-103547,-121668,47.0481,4.2091,68.0292,11.3814,20.0081,-2.1139,-3.6061,17.0106,-2.1772,0.9093,-1

inst/extdata/OBIGT/inorganic_cr.csv

@@ -64,7 +64,6 @@ sylvite,Sy,KCl,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,-97735,-104370,19.73,NA,37.52
 tenorite,Tn,CuO,cr,HDNB78,NA,1978-05-05,CGL,cal,-30568,-37200,10.18,NA,12.22,11.53,0.00188,-176000,0,0,0,0,1600
 wurtzite,Wur,ZnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-44810,-45850,14.064,NA,23.846,11.82,0.00116,-104000,0,0,0,0,1300
 berndtite,Brn,SnS2,cr,JH85,NA,1978-05-05,CGL,cal,-34750,-36700,20.9,NA,40.96,15.51,0.0042,0,0,0,0,0,1000
-cassiterite,Cst,SnO2,cr,JH85,RH95.7,1978-05-05,CGL_Ttr,cal,-124260,-138800,12.5,NA,21.55,17.246,0.0028026,-490010,0,0,0,0,1903
 romarchite,Sn-Ox,SnO,cr,JH85,NA,1978-05-05,CGL,cal,-61459,-68340,13.66,NA,20.895,9.55,0.0035,0,0,0,0,0,1237
 tin,Sn,Sn,cr,JH85,NA,1985-08-00,CGL,cal,0,0,12.24,NA,16.289,4.42,0.0063,0,0,0,0,0,505.06
 tin,Sn,Sn,cr2,JH85,OBIGT.1,1985-08-00,CGL,cal,679.802,1607.605,15.3519,NA,16.289,7.3,0,0,0,0,0,0,3000
@@ -160,3 +159,4 @@ beta-UO2(OH)2,Sho,UO2(OH)2,cr,NEA20,NA,2023-08-07,CGL_Ttr,J,-1398683,-1533800,13
 Na2U2O7,Na2U2O7,Na2U2O7,cr,NEA20,NA,2023-08-07,CGL_Ttr,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
+cassiterite,Cst,SnO2,cr,RH95,NA,2025-01-17,CGL_Ttr,J,-515800,-577600,49.02,53.22,21.55,76.04,0.007364,-2224000,0,0,0,0,1903

inst/extdata/misc/OBIGT_check.csv

@@ -135,7 +135,6 @@
 "OBIGT","TaF7-2","aq","cal",-9.97,-4.13,
 "OBIGT","Sn+4","aq","cal",,-1.18,
 "OBIGT","Th+4","aq","cal",,-1.13,
-"OBIGT","SnCl3-","aq","cal",,,596
 "OBIGT","CH4","aq","cal",-2.61,,
 "OBIGT","hexane","aq","cal",1.43,3.21,
 "OBIGT","ethylene","aq","cal",6.12,-3.82,
@@ -392,6 +391,7 @@
 "SLOP98","MnAsO4-","aq","cal",-1.45,,
 "SLOP98","AmCrO4+2","aq","cal",,,-4654
 "SLOP98","PdCl4-2","aq","cal",,-1.05,
+"SLOP98","Th+4","aq","cal",,-1.14,
 "SUPCRT92","almandine","cr","cal",4.43,,
 "SUPCRT92","antigorite","cr","cal",,,812
 "SUPCRT92","clinochlore,7A","cr","cal",,,666

inst/extdata/thermo/refs.csv

@@ -64,7 +64,7 @@ OC95,"P. A. G. O'Hare and L. A. Curtiss",1995,"J. Chem. Thermodynamics 27, 643-6
 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","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,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","bixbyite, cassiterite, 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