This vignette, produced on 2024-02-11, lists the references for thermodynamic data in the OBIGT database in CHNOSZ version 2.1.0. Except for Optional Data, all data are present in the default database, which is loaded when the package is attached, or by running reset() or OBIGT().
Each section below corresponds to one of the CSV data files in the extdata/OBIGT package directory. Clicking on a button opens that section, which contains a list of primary references (from column ref1 in the file) in chronological order. Any secondary references (ref2) are listed with bullet points under the primary reference. Each citation is followed by the number of species, and a note taken from the file extdata/OBIGT/refs.csv. Additional comments (from this vignette) are present for some sections.
Abbreviations: T (temperature), P (pressure), GHS (standard Gibbs energy, enthalpy, entropy), Cp (heat capacity), V (volume), HKF (revised Helgeson-Kirkham-Flowers equations).
Total count of species: References were found for 3486 of 3486 species in the default OBIGT database and 628 optional species.
Accornero M, Marini L, Lelli M. 2010. Prediction of the thermodynamic properties of metal-chromate aqueous complexes to high temperatures and pressures and implications for the speciation of hexavalent chromium in some natural waters. Applied Geochemistry 25(2): 242–260. doi: 10.1016/j.apgeochem.2009.11.010
Akilan C, Rohman N, Hefter G, Buchner R. 2006. Temperature effects on ion association and hydration in MgSO4 by dielectric spectroscopy. ChemPhysChem 7(11): 2319–2330. doi: 10.1002/cphc.200600342
Akinfiev NN, Diamond LW. 2003. Thermodynamic description of aqueous nonelectrolytes at infinite dilution over a wide range of state parameters. Geochimica et Cosmochimica Acta 67(4): 613–629. doi: 10.1016/S0016-7037(02)01141-9
Akinfiev NN, Korzhinskaya VS, Kotova NP, Redkin AF, Zotov AV. 2020. Niobium and tantalum in hydrothermal fluids: Thermodynamic description of hydroxide and hydroxofluoride complexes. Geochimica et Cosmochimica Acta 280: 102–115. doi: 10.1016/j.gca.2020.04.009
Akinfiev NN, Plyasunov AV. 2014. Application of the Akinfiev-Diamond equation of state to neutral hydroxides of metalloids (B(OH)3, Si(OH)4, As(OH)3) at infinite dilution in water over a wide range of the state parameters, including steam conditions. Geochimica et Cosmochimica Acta 126: 338–351. doi: 10.1016/j.gca.2013.11.013
Akinfiev NN, Tagirov BR. 2014. Zn in hydrothermal systems: Thermodynamic description of hydroxide, chloride, and hydrosulfide complexes. Geochemistry International 52(3): 197–214. doi: 10.1134/S0016702914030021
Akinfiev NN, Voronin MV, Zotov AV, Prokof’ev VY. 2006. Experimental investigation of the stability of a chloroborate complex and thermodynamic description of aqueous species in the B-Na-Cl-O-H system up to 350°C. Geochemistry International 44(9): 867–878. doi: 10.1134/S0016702906090035
Akinfiev NN, Zotov AV. 2001. Thermodynamic description of chloride, hydrosulfide, and hydroxo complexes of Ag(I), Cu(I), and Au(I) at temperatures of 25-500°C and pressures of 1-2000 bar. Geochemistry International 39(10): 990–1006.
Akinfiev NN, Zotov AV. 2010. Thermodynamic description of aqueous species in the system Cu-Ag-Au-S-O-H at temperatures of 0-600°C and pressures of 1-3000 bar. Geochemistry International 48(7): 714–720. doi: 10.1134/S0016702910070074
Amend JP, Helgeson HC. 1997. Calculation of the standard molal thermodynamic properties of aqueous biomolecules at elevated temperatures and pressures. Part 1. l-α-amino acids. Journal of the Chemical Society, Faraday Transactions 93(10): 1927–1941. doi: 10.1039/A608126F
Amend JP, Plyasunov AV. 2001. Carbohydrates in thermophile metabolism: Calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures. Geochimica et Cosmochimica Acta 65(21): 3901–3917. doi: 10.1016/S0016-7037(01)00707-4
Amend JP, Shock EL. 2001. Energetics of overall metabolic reactions of thermophilic and hyperthermophilic Archaea and Bacteria. FEMS Microbiology Reviews 25(2): 175–243. doi: 10.1111/j.1574-6976.2001.tb00576.x
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Bandura AV, Lvov SN. 2006. The ionization constant of water over wide ranges of temperature and density. Journal of Physical and Chemical Reference Data 35(1): 15–30. doi: 10.1063/1.1928231
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Berman RG. 1988. Internally-consistent thermodynamic data for minerals in the system Na2O–K2O–CaO–MgO–FeO–Fe2O3–Al2O3–SiO2–TiO2–H2O–CO2. Journal of Petrology 29(2): 445–522. doi: 10.1093/petrology/29.2.445
Berman RG. 1990. Mixing properties of Ca-Mg-Fe-Mn garnets. American Mineralogist 75(3-4): 328–344.
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Bénézeth P, Palmer DA, Anovitz LM, Horita J. 2007. Dawsonite synthesis and reevaluation of its thermodynamic properties from solubility measurements: Implications for mineral trapping of CO2. Geochimica et Cosmochimica Acta 71(18): 4438–4455. doi: 10.1016/j.gca.2007.07.003
Bowers TS, Helgeson HC. 1983. Calculation of the thermodynamic and geochemical consequences of nonideal mixing in the system H2O-CO2-NaCl on phase relations in geologic systems: Equation of state for H2O-CO2-NaCl fluids at high pressures and temperatures. Geochimica et Cosmochimica Acta 47(7): 1247–1275. doi: 10.1016/0016-7037(83)90066-2
Canovas PA III, Shock EL. 2016. Geobiochemistry of metabolism: Standard state thermodynamic properties of the citric acid cycle. Geochimica et Cosmochimica Acta 195: 293–322. doi: 10.1016/j.gca.2016.08.028
Cox JD, Wagman DD, Medvedev VA, editors. 1989. CODATA Key Values for Thermodynamics. New York: Hemisphere Publishing Corporation. Available at https://www.worldcat.org/oclc/18559968.
Dale JD, Shock EL, MacLoed G, Aplin AC, Larter SR. 1997. Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures. Geochimica et Cosmochimica Acta 61(19): 4017–4024. doi: 10.1016/S0016-7037(97)00212-3
Delgado Martín J, Soler i Gil A. 2010. Ilvaite stability in skarns from the northern contact of the Maladeta batholith, Central Pyrenees (Spain). European Journal of Mineralogy 22(3): 363–380. doi: 10.1127/0935-1221/2010/0022-2021
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Dick JM. 2007. Calculation of the relative stabilities of proteins as a function of temperature, pressure, and chemical potentials in subcellular and geochemical environments [Ph.D. dissertation]. University of California.
Dick JM, Evans KA, Holman AI, Jaraula CMB, Grice K. 2013. Estimation and application of the thermodynamic properties of aqueous phenanthrene and isomers of methylphenanthrene at high temperature. Geochimica et Cosmochimica Acta 122: 247–266. doi: 10.1016/j.gca.2013.08.020
Dick JM, LaRowe DE, Helgeson HC. 2006. Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins. Biogeosciences 3(3): 311–336. doi: 10.5194/bg-3-311-2006
Evans BW. 1990. Phase relations of epidote-blueschists. Lithos 25(1): 3–23. doi: 10.1016/0024-4937(90)90003-J
Facq S, Daniel I, Montagnac G, Cardon H, Sverjensky DA. 2014. In situ Raman study and thermodynamic model of aqueous carbonate speciation in equilibrium with aragonite under subduction zone conditions. Geochimica et Cosmochimica Acta 132(Supplement C): 375–390. doi: 10.1016/j.gca.2014.01.030
Ferrante MJ, Stuve JM, Richardson DW. 1976. Thermodynamic Data for Synthetic Dawsonite. U. S. Bureau of Mines. (Report of investigations; Vol. 8129). Available at https://www.worldcat.org/oclc/932914138.
Frantz JD, Dubessy J, Mysen BO. 1994. Ion-pairing in aqueous MgSO4 solutions along an isochore to 500°C and 11 kbar using Raman spectroscopy in conjunction with the diamond-anvil cell. Chemical Geology 116(3): 181–188. doi: 10.1016/0009-2541(94)90013-2
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Goldberg RN, Kishore N, Lennen RM. 2002. Thermodynamic quantities for the ionization reactions of buffers. Journal of Physical and Chemical Reference Data 31(2): 231–370. doi: 10.1063/1.1416902
Gottschalk M. 2004. Thermodynamic properties of zoisite, clinozoisite and epidote. Reviews in Mineralogy and Geochemistry 56(1): 83–124. doi: 10.2138/gsrmg.56.1.83
Grevel K-D, Majzlan J. 2009. Internally consistent thermodynamic data for magnesium sulfate hydrates. Geochimica et Cosmochimica Acta 73(22): 6805–6815. doi: 10.1016/j.gca.2009.08.005
Haar L, Gallagher JS, Kell GS. 1984. NBS/NRC Steam Tables: Thermodynamic and Transport Properties and Computer Programs for Vapor and Liquid States of Water in SI Units. Washington, D. C.: Hemisphere Publishing Corporation.
Haas JR, Shock EL. 1999. Halocarbons in the environment: Estimates of thermodynamic properties for aqueous chloroethylene species and their stabilities in natural settings. Geochimica et Cosmochimica Acta 63(19-20): 3429–3441. doi: 10.1016/S0016-7037(99)00276-8
Haas JR, Shock EL, Sassani DC. 1995. Rare earth elements in hydrothermal systems: Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures. Geochimica et Cosmochimica Acta 59(21): 4329–4350. doi: 10.1016/0016-7037(95)00314-P
Hakin AW, Duke MM, Marty JL, Preuss KE. 1994. Some thermodynamic properties of aqueous amino acid systems at 288.15, 298.15, 313.15 and 328.15 K: Group additivity analyses of standard-state volumes and heat capacities. Journal of the Chemical Society, Faraday Transactions 90(14): 2027–2035. doi: 10.1039/FT9949002027
Hawrylak B, Palepu R, Tremaine PR. 2006. Thermodynamics of aqueous methyldiethanolamine (MDEA) and methyldiethanolammonium chloride (MDEAH+Cl−) over a wide range of temperature and pressure: Apparent molar volumes, heat capacities, and isothermal compressibilities. Journal of Chemical Thermodynamics 38(8): 988–1007. doi: 10.1016/j.jct.2005.10.013
Helgeson HC. 1985. Errata. II. Thermodynamics of minerals, reactions, and aqueous solutions at high pressures and temperatures. American Journal of Science 285(9): 845–855. doi: 10.2475/ajs.285.9.845
Helgeson HC, Delany JM, Nesbitt HW, Bird DK. 1978. Summary and critique of the thermodynamic properties of rock-forming minerals. American Journal of Science 278A: 1–229. Available at https://www.worldcat.org/oclc/13594862.
Helgeson HC, Kirkham DH, Flowers GC. 1981. Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600°C and 5 Kb. American Journal of Science 281(10): 1249–1516. doi: 10.2475/ajs.281.10.1249
Helgeson HC, Owens CE, Knox AM, Richard L. 1998. Calculation of the standard molal thermodynamic properties of crystalline, liquid, and gas organic molecules at high temperatures and pressures. Geochimica et Cosmochimica Acta 62(6): 985–1081. doi: 10.1016/S0016-7037(97)00219-6
Helgeson HC, Richard L, McKenzie WF, Norton DL, Schmitt A. 2009. A chemical and thermodynamic model of oil generation in hydrocarbon source rocks. Geochimica et Cosmochimica Acta 73(3): 594–695. doi: 10.1016/j.gca.2008.03.004
Hemingway BS, Robie RA, Apps JA. 1991. Revised values for the thermodynamic properties of boehmite, AlO(OH), and related species and phases in the system Al-H-O. American Mineralogist 76(3-4): 445–457. Available at https://pubs.usgs.gov/publication/70016664.
Hilairet N, Daniel I, Reynard B. 2006. Equation of state of antigorite, stability field of serpentines, and seismicity in subduction zones. Geophysical Research Letters 33(2): L02302. doi: 10.1029/2005GL024728
Ho PC, Palmer DA. 1997. Ion association of dilute aqueous potassium chloride and potassium hydroxide solutions to 600°C and 300 MPa determined by electrical conductance measurements. Geochimica et Cosmochimica Acta 61(15): 3027–3040. doi: 10.1016/S0016-7037(97)00146-4
Huang F, Sverjensky DA. 2019. Extended Deep Earth Water Model for predicting major element mantle metasomatism. Geochimica et Cosmochimica Acta 254: 192–230. doi: 10.1016/j.gca.2019.03.027
Jackson KJ, Helgeson HC. 1985. Chemical and thermodynamic constraints on the hydrothermal transport and deposition of tin. II. Interpretation of phase relations in the Southeast Asian tin belt. Economic Geology 80(5): 1365–1378. doi: 10.2113/gsecongeo.80.5.1365
Johnson JW, Oelkers EH, Helgeson HC. 1992. SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C. Computers & Geosciences 18(7): 899–947. doi: 10.1016/0098-3004(92)90029-Q
JUN92.bs. 1992. JUN92.bs database supplied with Theriak/Domino software. Last updated on 2017-02-04. Accessed on 2017-10-01. Available at https://titan.minpet.unibas.ch/minpet/theriak/prog170204/.
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Kitadai N. 2014. Thermodynamic prediction of glycine polymerization as a function of temperature and pH consistent with experimentally obtained results. Journal of Molecular Evolution 78(3-4): 171–187. doi: 10.1007/s00239-014-9616-1
Kitadai N. 2015. Energetics of amino acid synthesis in alkaline hydrothermal environments. Origins of Life and Evolution of Biospheres 45(4): 377–409. doi: 10.1007/s11084-015-9428-3
Kulik DA. 2006. Dual-thermodynamic estimation of stoichiometry and stability of solid solution end members in aqueous–solid solution systems. Chemical Geology 225(3): 189–212. doi: 10.1016/j.chemgeo.2005.08.014
Langmuir D, Mahoney J, Rowson J. 2006. Solubility products of amorphous ferric arsenate and crystalline scorodite (FeAsO4·2H2O) and their application to arsenic behavior in buried mine tailings. Geochimica et Cosmochimica Acta 70(12): 2942–2956. doi: 10.1016/j.gca.2006.03.006
LaRowe DE, Amend JP. 2016. The energetics of anabolism in natural settings. The ISME Journal 10(6): 1285–1295. doi: 10.1038/ismej.2015.227
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LaRowe DE, Dick JM. 2012. Calculation of the standard molal thermodynamic properties of crystalline peptides. Geochimica et Cosmochimica Acta 80: 70–91. doi: 10.1016/j.gca.2011.11.041
LaRowe DE, Helgeson HC. 2006a. Biomolecules in hydrothermal systems: Calculation of the standard molal thermodynamic properties of nucleic-acid bases, nucleosides, and nucleotides at elevated temperatures and pressures. Geochimica et Cosmochimica Acta 70(18): 4680–4724. doi: 10.1016/j.gca.2006.04.010
LaRowe DE, Helgeson HC. 2006b. The energetics of metabolism in hydrothermal systems: Calculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and NAD and NADP at elevated temperatures and pressures. Thermochimica Acta 448(2): 82–106. doi: 10.1016/j.tca.2006.06.008
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Majzlan J, Lang BE, Stevens R, Navrotsky A, Woodfield BF, Boerio-Goates J. 2003b. Thermodynamics of Fe oxides: Part I. Entropy at standard temperature and pressure and heat capacity of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3). American Mineralogist 88(5-6): 846–854. doi: 10.2138/am-2003-5-613
Majzlan J, Navrotsky A, McCleskey RB, Alpers CN. 2006. Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5. European Journal of Mineralogy 18(2): 175–186. doi: 10.1127/0935-1221/2006/0018-0175
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Richard L, Gaona X. 2011. Thermodynamic properties of organic iodine compounds. Geochimica et Cosmochimica Acta 75(22): 7304–7350. doi: 10.1016/j.gca.2011.07.030
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