diff --git a/DESCRIPTION b/DESCRIPTION index fbb335e..dc65122 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -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@R: c( person("Jeffrey", "Dick", , "j3ffdick@gmail.com", role = c("aut", "cre"), diff --git a/inst/NEWS.Rd b/inst/NEWS.Rd index bca8b21..781b558 100644 --- a/inst/NEWS.Rd +++ b/inst/NEWS.Rd @@ -15,7 +15,7 @@ \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{CP}}{Cp}}} \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{ΔG°}}{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. + } } diff --git a/inst/extdata/OBIGT/inorganic_cr.csv b/inst/extdata/OBIGT/inorganic_cr.csv index a29dd51..f3edbe0 100644 --- a/inst/extdata/OBIGT/inorganic_cr.csv +++ b/inst/extdata/OBIGT/inorganic_cr.csv @@ -42,8 +42,8 @@ iron,Fe,Fe,cr3,RHF78.2,OBIGT.1,1978-05-05,CGL,cal,1293.526,1865.343,8.438,NA,7.0 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 diff --git a/inst/extdata/OBIGT/refs.csv b/inst/extdata/OBIGT/refs.csv index e49e639..69ea058 100644 --- a/inst/extdata/OBIGT/refs.csv +++ b/inst/extdata/OBIGT/refs.csv @@ -4,8 +4,9 @@ Kel60.2,"K. K. Kelley",1960,"U. S. Bureau of Mines Bull. 584","iron Cp",https:// 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 @@ SH88.2,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009- SH88.3,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036",Ag+,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+, Na+, Ca+2, Mg+2, Cl-, and OH-",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","SiO2",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",SiO2,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 @@ LA19,"D. E. LaRowe and J. P. Amend",2019,"Geomicrobiol. J. 36, 492-505","dimethy SPD+19,"B. St Clair et al.",2019,"ACS Earth Space Chem 3, 905-921","metal carbonate and bicarbonate complexes and FeSO4",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","H2WO4",https://doi.org/10.1016/j.chemgeo.2021.120488 +LXW21,"X. Liu, C. Xiao and Y. Wang",2021,"Chem. Geol. 584, 120488",H2WO4,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-UO2(OH)2, and Na2U2O7",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","UO3",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",UO3,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 diff --git a/vignettes/OBIGT.bib b/vignettes/OBIGT.bib index 8713bc8..288a0c8 100644 --- a/vignettes/OBIGT.bib +++ b/vignettes/OBIGT.bib @@ -1826,3 +1826,12 @@ @Article{MBA+24 year = {2024}, doi = {10.1016/j.gca.2024.04.023}, } + +@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}, +}