[CHNOSZ-commits] r507 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Tue Sep 10 06:31:34 CEST 2019 

Author: jedick
Date: 2019-09-10 06:31:33 +0200 (Tue, 10 Sep 2019)
New Revision: 507

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/vignettes/obigt.bib
Log:
OBIGT: use Cp coefficients for ferberite from Polya (1990)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-09-03 06:37:08 UTC (rev 506)
+++ pkg/CHNOSZ/DESCRIPTION	2019-09-10 04:31:33 UTC (rev 507)
@@ -1,6 +1,6 @@
-Date: 2019-09-03
+Date: 2019-09-10
 Package: CHNOSZ
-Version: 1.3.3-3
+Version: 1.3.3-4
 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
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2019-09-03 06:37:08 UTC (rev 506)
+++ pkg/CHNOSZ/inst/NEWS	2019-09-10 04:31:33 UTC (rev 507)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.3.3-3 (2019-09-03)
+CHANGES IN CHNOSZ 1.3.3-4 (2019-09-10)
 --------------------------------------
 
 - describe.reaction(): revert the change of using a double arrow. The
@@ -7,6 +7,9 @@
 - OBIGT: Change data for dawsonite, scheelite, and ferberite from
   calories to Joules (as originally reported).
 
+- OBIGT: Use correct Cp coefficients for ferberite (2nd term in equation
+  of Wood and Samson, 2000 is off by a factor of 10).
+
 - Fix bug in unexported function obigt2eos(): lambda (exponent in heat
   capacity equation) was incorrectly going through a units conversion.
 

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv.xz	2019-09-03 06:37:08 UTC (rev 506)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv.xz	2019-09-10 04:31:33 UTC (rev 507)
@@ -1,4 +1,4 @@
-ý7zXZ  æÖ´F !   t/å£à:À:] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;õJT&ŸÝ´V±ë\‚Œ¦Øº7š[JÍ“û5Aç±^iKde³/ñQWs™Ì8 f3s´}OÅÕÐ×Wh 1è@,O՝ÄØñ4̪ÙI¸”
+ý7zXZ  æÖ´F !   t/å£à:½C] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;õJT&ŸÝ´V±ë\‚Œ¦Øº7š[JÍ“û5Aç±^iKde³/ñQWs™Ì8 f3s´}OÅÕÐ×Wh 1è@,O՝ÄØñ4̪ÙI¸”
 k×&ªßóƒ™Ôi×øtÍsiÛ¢©¯óóª]1û¹ËÿÔC)9$~6Ӎd‡VìGêÐèp1®¹ Ãw\â,Ðþ0×<§wý¹á,ÑË|ñƒ3H€AÃXvÔŒÿÞ?g²øÐD•'b¹ªbØè)BÐw 1E¨È T—!®„JuqM†dk¿¢.I¾óÒOKZ"c‘)…9©1c*7hö?d€Ì_Òì`¹}-bgÊ‹aË©+Z«€…Gç†0P'¿¬YÚ×ö"¾aZ·ù4Uaf(LjÚSÞ‡òÔ&áIyۍí|ûQ Uˆ:,)•/K4dJûíb&Ĩ˜¸c]ÿ©mÅî—&«Õ,ÑÒ#œr@ñq(K¹±í–Ðcu?ð!ï™+ü¬5òðÍ+šwY`ôv317Ç
 YÌûºî"r•Ÿ†t(¹Vxƒ.”Ù[Òqý¦cYûg›,A¦Zׁý<ô=ø4™!ï>f”à˜œ!uˆ÷áj®THºE¨#ÿ®\’fÁS{1h›‘níèÞèr{v~É‚ÖÉgÚ`“!•âÔº$çÂ<§æTš¡#çY;0…šæ)~z‰™í{±øÙ{Qi¬sÄe~Ç3Û ¼¢Áý{cM˜%_9Lv-ò/ürŒì<ˆaOqó‚÷¸9f•<p¤‘È­k[±¤FB´"Æà&›pÒ
 ÷Ï{$gÑ®—h•l7P&Ö§DÒm<:Œr" ÞÔðNbk-±yuÏÈgq£I×¢w7dã¯Ã:÷âxûÓmZOâƒ÷g2®Ñ–)ôy
@@ -41,4 +41,5 @@
 Ñ=È‘z:¢c9ñ%Ž¦T
 ѼQÉùľoÚbjФî£@Lººâª2ᨓ­«wØU>æS»‹`!5
 @4ž¯ª6$¢iœ
-·òÂ*(ÕBÎãĪ@‰±Žœm)J«™U<_ЩØ:\ùùÉj˜	YŸcÖ俸õû¶‘mܐƒ“9äš/¬Òyö8YÆ°ßÖh¦2Ô+#X¯­¨$äA-öàåâºk¸óvìy:_§´Ç¶kÐLNtž,   úÑg,ñn¥Ÿ Ö$Áu  󁸯±Ägû    YZ
\ No newline at end of file
+·òÂ*(ÕBÎãĪ@‰±Žœm)J«™U<_ЩØ:\ùùÉj˜	YŸcÖÝ㸚4F½¦ÚiCjŸ*Ĺ® yY íª½Ç‘©‚V	£žõDšŒÌÞ÷Š«É»ze˘	q7ç}í	Ó!Âʦ٦ÊÛs\÷SJ  å+€$
+AD ß$¾u  ñ`ë»±Ägû    YZ
\ No newline at end of file

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2019-09-03 06:37:08 UTC (rev 506)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2019-09-10 04:31:33 UTC (rev 507)
@@ -5,6 +5,7 @@
 Kel60.3,"K. K. Kelley",1960,"U. S. Bureau of Mines Bull. 584","gypsum Cp",http://www.worldcat.org/oclc/693388901
 Pan70,"L. B. Pankratz",1970,"U. S. Bureau of Mines Report of Investigations 7430",chlorargyrite,http://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",http://www.worldcat.org/oclc/14154292
+BK73,"I. Barin and O. Knacke",1973,"Thermochemical Properties of Inorganic Substances","scheelite Cp",http://www.worldcat.org/oclc/695258
 HDNB78,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","data for minerals and phase transitions",http://www.worldcat.org/oclc/13594862
 HDNB78.1,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","litharge S, V, and Cp parameters",http://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",http://www.worldcat.org/oclc/13594862
@@ -13,8 +14,6 @@
 RHF78.2,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",iron,http://pubs.er.usgs.gov/publication/b1452
 RHF78.3,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","gibbsite GHS",http://pubs.er.usgs.gov/publication/b1452
 RHF78.4,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","rutile and titanite",http://pubs.er.usgs.gov/publication/b1452
-RHF78.5,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","scheelite GHS and V",http://pubs.er.usgs.gov/publication/b1452
-RHF78.6,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","ferberite V",http://pubs.er.usgs.gov/publication/b1452
 PB82,"L. N. Plummer and E. Busenberg",1982,"Geochim. Cosmochim. Acta 46, 1011-1040","aragonite and calcite",https://doi.org/10.1016/0016-7037(82)90056-4
 WEP+82,"D. D. Wagman, W. H. Evans et al.",1982,"J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392","gases GHS",https://srd.nist.gov/JPCRD/jpcrdS2Vol11.pdf
 WEP+82.1,"D. D. Wagman, W. H. Evans et al.",1982,"J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392",manganosite,https://srd.nist.gov/JPCRD/jpcrdS2Vol11.pdf
@@ -33,6 +32,7 @@
 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
+Pol90,"D. A. Polya",1990,"Trans. Inst. Min. Metall. 99, B120-B124","ferberite G, S and Cp (Cp coefficients multiplied by 4.184 to convert to J, as listed in @WS00, but who give a 2nd term that is off by a factor of 10). Cp at 25 °C is from @LW74.",
 SH90,"E. L. Shock and H. C. Helgeson",1990,"Geochim. Cosmochim. Acta 54, 915-945","organic species",https://doi.org/10.1016/0016-7037(90)90429-O
 SH90.1,"E. L. Shock and H. C. Helgeson",1990,"Geochim. Cosmochim. Acta 54, 915-945","formic acid, formate, and propanoate",https://doi.org/10.1016/0016-7037(90)90429-O
 BN91,"J. W. Ball and D. K. Nordstrom",1991,"User's manual for WATEQ4F, with revised thermodynamic data base and text cases for calculating speciation of major, trace, and redox elements in natural waters. USGS Open-File Report 91-183","arsenopyrite: G",https://pubs.er.usgs.gov/publication/ofr91183
@@ -107,7 +107,7 @@
 PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","metal-dicarboxylate complexes",https://doi.org/10.1016/S0016-7037(99)00146-5
 PSK99.1,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","Al(Mal)<sup>+</sup> and Al(Oxal)<sup>+</sup>",https://doi.org/10.1016/S0016-7037(99)00146-5
 SAJ00,"R. E. Stoffregen, C. N. Alpers and J. L. Jambor",2000,"Rev. Mineral. Geochem. 40, 453-479","jarosite, natroalunite, and natrojarosite",https://doi.org/10.2138/rmg.2000.40.9
-WS00,"S. A. Wood and I. M. Samson",2000,"Econ. Geol. 95, 143-182","scheelite and ferberite; adopted values include Cp parameters for scheelite from @BK73 and GHS and Cp parameters for ferberite from @Pol90",https://doi.org/10.2113/gsecongeo.95.1.143
+WS00,"S. A. Wood and I. M. Samson",2000,"Econ. Geol. 95, 143-182","scheelite and ferberite; GHS and V of scheelite and V of ferberite are from @RHF78.",https://doi.org/10.2113/gsecongeo.95.1.143
 AP01,"J. P. Amend and A. V. Plyasunov",2001,"Geochim. Cosmochim. Acta 65, 3901-3917",carbohydrates,https://doi.org/10.1016/S0016-7037(01)00707-4
 AS01,"J. P. Amend and E. L. Shock",2001,"FEMS Microbiol. Rev. 25, 175-243","NO and N<sub>2</sub>O",https://doi.org/10.1111/j.1574-6976.2001.tb00576.x
 AS01.1,"J. P. Amend and E. L. Shock",2001,"FEMS Microbiol. Rev. 25, 175-243","selenium and molybdenite",https://doi.org/10.1111/j.1574-6976.2001.tb00576.x

Modified: pkg/CHNOSZ/vignettes/obigt.bib
===================================================================
--- pkg/CHNOSZ/vignettes/obigt.bib	2019-09-03 06:37:08 UTC (rev 506)
+++ pkg/CHNOSZ/vignettes/obigt.bib	2019-09-10 04:31:33 UTC (rev 507)
@@ -1377,7 +1377,7 @@
 
 @Article{Pol90,
   author    = {Polya, D. A.},
-  journal   = {Transactions of the Institutions of Mining and Metallurgy, Section B: Applied Earth Science},
+  journal   = {Trans. Inst. Min. Metall., Sect. B},
   title     = {{P}ressure-dependence of wolframite solubility for hydrothermal vein formation},
   year      = {1990},
   volume    = {99},
@@ -1508,3 +1508,15 @@
   doi       = {10.1023/A:1022977006327},
 }
 
+ at Article{LW74,
+  author    = {William G. Lyon and Edgar F. Westrum},
+  journal   = {Journal of Chemical Thermodynamics},
+  title     = {{H}eat capacities of zinc tungstate and ferrous tungstate from 5 to 550 {K}},
+  year      = {1974},
+  volume    = {6},
+  number    = {8},
+  pages     = {763--780},
+  doi       = {10.1016/0021-9614(74)90141-4},
+  issn      = {0021-9614},
+}
+

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