Gastherm 3000 V.42.2024.05.23 Thermodynamic and related data for programs VOLCAL, SOLVGAS, and GASWORKS. These programs compute thermodynamic equilibrium among gases, liquids, and crystalline and vitreous solids This version of Gastherm is built from scratch. LogK's are calculated using program Supcrt96, and data for DH, S, Cp, and V from sources as described below. Gastherm contains in order of appearance - - A text header not read by software, where the version number is v.# of basis components.date of last modification - Basis component gases data: mol.wt. of the gas, the element in the gas that makes it unique (adds an additional chemical element), mol.wt. of that element. All derived gases, liquids, and solids are a linear combination of these - Derived gas species data: Stochiometry, logKs at fixed temperature values, and regression coefficients for computing logKs at other temperatures - Derived solids and liquids data: Organized as for the derived gases. For a few minerals, also the integer identifier for its solid solution and real coefficient for the mixing site ______________________________ Modification Notes - 1990-April: V.4.00. The first recorded history that could be dredged. Robert Symonds, MTU 2015-June: V.4.01. H. Greenberg, M.H. Reed, J. Palandri. Change chemical element symbol case from all caps to match those in the periodic table. 2022-May-25: Add a text delimiter between the section for derived gases, and the section for liquids and solids. Remove blank lines where in the past they were required wherever the preceding line exceeded 72 characters. Modify SOLVGAS and GASWORKS to accommodate these changes. Change name for Al2O3 glass from Al2O3(g) to Al2O3-gl. Some revision of the text header. 2023-06-26: Recompilation of free energy, enthaply, entropy, and heat capacity data, in parts. Replacement of some older data with newer. Recalculation of logK's from those data using program Supcrt96. Currently there are 429 of the 585 derived gases, and 111 of 399 solids and liquids, compared to the 1990 version. ALL PREVIOUS log K's have been removed. 2023-07-31: Disconnect anorthite/albite-high/sanidine solid solution. 2023-08-29: Fix some incorrect reference tags, HP11 ---> Shock07. Add ref MR2002. 2023-10-12: Correct the name for the only current solid sulfur phase from monoclinic "S(M) " to orthorhombic "S(ortho)". 2024-04-25: Minor updates to text header. 2025-05-23: --Add all minerals from Holland and Powell that were not present in Gastherm in 1990. Add all non-silicate minerals from Shock/Helgeson and other miscellaneous sources that were not present in 1990. --Adjust and correct (double) the formulas for enstatite(s) and ferrosilite to be consistent with those in Holland and Powell. --Change solids and liquids names from chemical forumulas to mineral names for selected items. E.g. CaSO4(C) becomes anhydrite, Hg(l) becomes mercury, etc. See the name index table, file GTsolids, for a complete list. ______________________________ For each derived gas, liquid, or solid, its unique record is organized as follows - - Line 1: Stochiometry for derived gases; mol. wt. as well for solids and liquids. - Line 2: Log K's at 25 100 200 300 400 500 600 700 800 deg C - Line 3: Log K's at 900 1000 1100 1200 deg C, all at one atm - Line 4: Regression coefficients (a,b,c,d,e) for log K's as f(T) from 298.15 to 1473.15K where interpolation of the log K's between the given temperature values is made by a least squares curve fit of the data using the equation: log K (deg K)= a + b/T + c*T + d/T**2 + e*log10(T) ______________________________ Data sources - Citation tags for each derived species are shown at the end of the first line of log K's. The references for these are listed here. In general, thermodynamic data for the derived species are valid up to 2000 K. Where the data do not extend to 2000K, a "*" precedes the citation tag. In cases where the thermodynamic data did not extend to 1500 K, the heat capacity equation was extrapolated. Bess05:Bessinger, Brad, and Apps, John A. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Unpublished manuscript. Also includes new data for HS- and H2S. Data added to supcrt and log K's for all relevant phases and species recomputed, plus many new ones. April-May 2005. HP11:Holland, T.J.B., Powell, R., 2011. An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids. J. Metamorph. Geol. 29, 333-383. JA85:NIST-JANAF Thermochemical Tables. NIST Standard Reference Database 13. Version 1.0, (1985). Data compiled and evaluated by M.W.Chase,Jr., C.A.Davies, J.R.Downey,Jr., D.J. Frurip, R.A. McDonald, and A.N. Syverud. Distributed by Standard Reference Data Program National Institute of Standards and Technology. Gaithersburg, MD 20899. https://janaf.nist.gov/ The JA85 data appear to be compiled from these references cited in Gastherm 1990: JA71:Stull, D. R., and Prophet, H., 1971, Janaf thermochemical tables, 2d ed.: Natl. Bur. Standards, Natl. Standards Ref. Data Ser., NBS37, 1141 p. JA74:Chase, M. W., Curnutt, J. L., Hu, A. T., Prophet, H., Syverud, A. N., and Walker, L. C., 1974, Janaf thermochemical tables, 1974 supplement: Jour. Phys. and Chem. Reference Data, v. 3, p. 311-480. JA75:Chase, M. W., Curnutt, J. L., Prophet, H., McDonald, R. A., and Syverud, A. N., 1975, Janaf thermochemical tables, 1975 supplement: Jour. Phys. and Chem. Reference Data, v. 4, p. 1-175. JA78:Chase, M. W., Jr., Curnutt, J. L., McDonald, R. A., and Syverud, A. N., 1978, Janaf thermochemical tables, 1978 supplement: Jour. Phys. and Chem. Reference Data, v. 7, p. 793-940. JA82:Chase, M. W., Jr., Curnutt, J. L., Downey, J. R., McDonald, R. A. Syverud, A. N., and Valenzuela, E. A., 1982, Janaf thermochemical tables, 1982 supplement: Jour. Phys. and Chem. Reference Data, v. 11, p. 695-940. KKH91:Knacke, O., Kubaschewski, O., and Hesselmann, K. (Eds), 1991, Thermochemical properties of inorganic substances, 2nd edition Berlin, Springer-Verlag, 2412 p. MR2002:DH, DG, S for chalcocite and bornite adjusted using data from Robie, R.A., Seal, R.R., and Hemingway, B.S. (1994) Heat capacity and entropy of bornite (Cu5FeS4) between 6 and 760K and the thermodynamic properties of phases in the system Cu-Fe-S. Canadian Mineralogist, 32, 945–956. Changes originally made to the Shock07 database, and then the enitire records copied to HP11. RG97:Goodgame, V.Roland, UO PhD dissertation (1997) The distribution and origin of arsenic and platinum group element mineralization in the Mariners nickel deposit, Widgiemooltha, Western Australia. Ph.D. thesis, University of Oregon. Estimated from plotting thermodynamic data for endmembers Ni9S8 and Fe9S8 against sulfur to cation ratio, then forming an ideal mixing model for pentlandite. The second model for pentlandite contains experimental enthalpy of formation from Cemic and Kleppa, 1987, Physics and Chem. of Minerals, v. 14, pp. 52-57. Gersdorffite and cobaltite estimated by assumption of equilibrium with other sulfides and eqtrapolated using Cp for cobaltite from Naumov et al., 1971,HNBK THERMOCHEM. DATA, SPRAVOCHNIK TERMODINACHESNIKH VELICHNIN, MOSCOW ATOMIZDAT, 239 P. RH95: Robie, R.A., and Hemingway, B.S. (1995). Thermodynamic properties of minerals and related substances at 298.15K and 1 bar (105 pascals) and at higher temperatures. USGS Bulletin 2131: 461 p. Minerals with five heat capacity coefficients were re-regressed to have four, as for Holland and Powell. Cp error for dawsonite coeff A3 corrected 2020-02-12. RO78: Robie, R. A., Hemingway, B. S., and Fisher, J. R.,1978, Thermodynamic properties of minerals and related substances at 298.15 K and 1 bar (105 pascals) pressure and at higher Temperatures: U.S.Geol. Survey Bull. 1452, 456 p. Sack00: Sack, R.O., 2000. Internally consistent database for sulfides and sulfosalts in the system Ag2S-Cu2S-ZnS-Sb2S3-As2S3. Geochim. Cosmochim. Acta 64, 3803-3812. Shock07:Helgeson,H.C., Delaney,J.M., Nesbitt,H.W., and Bird,D.K., 1978, Summary and critique of the thermodynamic properties of rock-forming minerals: Am. Jour. Sci., v. 278-A, p. 1-229. ______________________________ Citations from Gastherm 1990 not cited above: B672:Pankratz, L.B., 1982, Thermodynamic properties of elements and oxides: U.S. Bur. Mines Bull. 672, 509 p. NOTE: These data are used only for component species. B674:Pankratz, L.B., 1984, Thermodynamic properties of halides: U.S. Bur. Mines Bull. 674, 826 p. NOTE: These data are used only for component species. B677:Pankratz, L.B., Stuve, J.M., and Gokcen, N.A., 1984, Thermodynamic data for mineral technology: U.S. Bur. Mines Bull. 677, 355 p. NOTE: These data are used only for component species. B689: Pankratz,L.B., Mah,A.D., and Watson,S.W., 1987, Thermodynamic properties of sulfides: U.S. Bur. Mines Bull. 689, 427 p. BA73: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Berlin, Springer-Verlag, 921 p. BA77: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances (supplement): Berlin, Springer-Verlag, 861 p. ______________________________ The following solid solutions indexes are currently in use - *** 1. Diopside-hedenbergite-jadeite