Dataset of isotope fractionation factors for gwb programs Dataset format: jan92 # # Dataset last revised 2/28/2001 by P. Shanks, USGS. # # This dataset contains polynomial expansions of the fractionation factors # for the stable isotopes 2-H, 13-C, 18-O, and 34-S among minerals, # aqueous species, and gases. # # The factors describe fractionation of chemical species # (minerals, aqueous species, and gases) relative to a reference # species for each isotope. The reference species are the solvent H2O # for O and H isotopes, aqueous or gaseous CO2 for C, and aqueous # or gaseous H2S for S. # # You may add fractionation data for surface complexes, using the same # data format as for other species. # # The data are set out as coefficents of a polynomial expansion in the form: # # 1000 ln alpha(species-H2O) = a + b/TK + c/TK^2 + d*TK + e/TK^3 + f/TK^4 # -CO2 # -SO2 # # Following the format below, you may add fractionation data for the isotope of # elements not listed, such as 57-Fe and 58-Fe. You may also expand the dataset to # include additional isotopes of the elements already present, such as 17-O. # # In any event, an isotope in the dataset needs to be a minor isotope, one that # comprises a small fraction of the mass of the element in question, that fractionates # relative to a dominant isotope that makes up most of the element's mass. # # For complete information about the stable isotope model, please consult Chapter 22 # of the Geochemical and Biogeochemical Reaction Modeling text, 3rd ed., # published by Cambridge University Press (ISBN 978-1108790864). # # # Important notes: # # (1) Upon encountering an entry for a species or gas in which no # coefficients are listed, the codes take the coefficients read # for the previous entry in the dataset. # # (2) The codes assume a fractionation factor of zero for any species not # listed in the database, whether or not this assumption is realistic. # # (3) Be sure to enclose multi-word species names in quotes. # # # Data sources: # # (1) The dataset was compiled from the literature by J.K. Bohlke (USGS Reston) # and M.-K. Lee (Univ. Illinois). # # (2) Oxygen fractionation factors for the following phyllosilicate minerals were # estimated using the "bond-type" model (Savin and Lee, 1989), using a program # developed by Eric Daniels (Univ. Illinois) # # Smectite minerals: Beidellit, Saponite, Nontronite, # Smectite-Reykjanes, Smectite-high-Fe-Mg, Smectite-low-Fe-Mg. # Chlorite minerals: Clinochl, Daphnite, Chamosite, Amesite, Ripidollite. # Others: Pyrophyllite, Talc, Chrysotile, Greenalite, Minnesotaite. # # (3) The factors for oxygen fractionation for the zeolite group (Clinoptilolite, # Analcime, Wairakite, Heulandite) are taken to be the same as those for # alkali feldspar. # Hydrogen-2 isotope coefficients Annite -13.08 -4.648e4 5.652e6 0. 0. 0. (Taylor, 1979) Daphnite-14A Daphnite-7A Greenalite Minnesotaite Beidellit-Mg 36.92 -4.648e4 5.652e6 0. 0. 0. (Taylor, 1979) Beidellite-Mg Beidellit-Ca Beidellite-Ca Beidellit-H Beidellit-K Beidellite-K Beidellit-Na Beidellite-Na Amesite-14A Amesite Antigorite Brucite Brc Chrysotile Clinochl-14A Clinochl-7A Clinochlore Diaspore Kaolinite Kln Paragonite Phlogopite Talc Tremolite Nontronit-Mg 25.0 -1.96e4 0. 0. 0. 0. (Yeh, 1980) Nontronite-Mg Nontronit-Ca Nontronite-Ca Nontronit-K Nontronite-K Nontronit-Na Nontronite-Na Saponite-Ca Saponite-H Saponite-K Saponite-Mg Saponite-Na Muscovite Phengite Borax 0. 0. 0. 0. 0. 0. (Matsuo, 1972) Gaylussite -14.10 0. 0. 0. 0. 0. (Matsuo, 1972) Gypsum -20.20 0. 0. 0. 0. 0. (Sofer, 1978) Gp Trona 0. 23.56 -1.42e4 0. 0. 0. (Matsuo, 1972) Zoisite -35.00 0. 0. 0. 0. 0. (Graham, 1980) Prehnite Clinozoisite Epidote Steam 180.5 -1.119e4 -1.424e7 -0.1995 0. 0. (Mazjoub, Merlivat) H2O(g) H2(g) 595.7 -5.055e5 -1.023e7 -0.3305 0. 0. (Richet, 1977) H2(aq) H2 CH4(g) -63.08 -7.173e3 -1.246e7 -0.0553 0. 0. (Richet, 1977) CH4(aq) CH4 Methane(aq) H2S(g) 134.6 -2.286e4 -1.365e7 -0.1228 0. 0. (Richet, 1977) H2S(aq) "H2S (aq)" H2S HCO3- 0. 0. 0. 0. 0. 0. (Assumed) -end- Carbon-13 isotope coefficients Calcite 2.461 -7.666e3 2.988e6 0. 0. 0. (Bottinga,, 1968) Cal ##Dolomite 2.291 -7.666e3 2.808e6 0. 0. 0. (Calcite + Sheppard) Dolomite 2.631 -7.666e3 3.168e6 0. 0. 0. (Calcite + Sheppard) Dolomite-dis Dolomite(d) "Dolomite (disordered)" Dis-Dol Dolomite-ord "Dolomite (ordered)" Ord-Dol Graphite -23.39 -6.717e2 5.114e5 1.73e-2 0. 0. (Bottinga, 1968) Gr C C(cr) Magnesite 2.121 -7.666e3 2.628e6 0. 0. 0. (Extrap. Calc-Dol) Magnesite(nat) Magnesite(syn) Mgs Rhodochrosite Rhodochrosite(d) Rhodochrosite(syn) Siderite Siderite(d)(3) Sd Strontianite Str Witherite CH4(g) 8.907 -1.369e4 -2.700e6 -1.60e-3 0. 0. (Richet, 1977) CH4(aq) CH4 Methane(aq) HCO3- 24.5 0. 0. -5.636e-2 0. 0. (Malinin, 1967) CO3-- CO3-2 NaHCO3 Na(HCO3) CaHCO3+ Ca(HCO3)+ MgHCO3+ Mg(HCO3)+ CO2(aq) 0. 0. 0. 0. 0. 0. (Reference species) CO2 "H2CO3* (aq)" CO2(g) -end- Oxygen-18 isotope coefficients Albite -3.41 0. 2.91e6 0. 0. 0. (O'Neil & Taylor, 1967) "Albite high" Albite-high "Albite low" Albite-low K-feldspar "Maximum Microcline" Microcline "Sanidine high" Sanidine Analcime Clinoptil-Ca Clinoptilolite-Ca Clinoptilolite_Ca Clinoptil-K Clinoptilolite-K Clinoptilolite_K Clinoptil-Mg Clinoptil-Na Clinoptilolite-Na Clinoptilolite_Na Heulandite Wairakite Anhydrite -4.72 0. 3.21e6 0. 0. 0. (Chiba, 1981) Anh Gypsum 3.99 0. 0. 0. 0. 0. (Sofer, 1978) Gp Ankerite 0.32 0. 2.78e6 0. 0. 0. (Dutton & Land, 1985) Anorthite -3.27 0. 2.15e6 0. 0. 0. (O'Neil & Taylor, 1967) Annite -4.70 0. 1.56e6 0. 0. 0. (Wenner & Taylor, 1971) Antigorite Brucite Brc Diopside Hedenbergite Tremolite Amesite-14A -11.19 2.40e3 2.94e6 0. -0.416e9 0.037e12 (BT model) Amesite Chamosite-7A Chamosite Clinochl-14A -12.61 3.26e3 3.05e6 0. -0.520e9 0.047e12 (BT model) Clinochl-7A Clinochlore Daphnite-14A Daphnite-7A Ripidolit-7A Ripidolite-7A Ripidolit-14A Ripidolite-14A Chrysotile -14.43 4.60e3 3.08e6 0. -0.624e9 0.056e12 (BT model) Greenalite Phlogopite -1.31 -7.45e3 6.48e6 0. -0.937e9 0.084e12 (BT model) Pyrophyllite -5.37 1.07e3 2.76e6 0. 0. 0. (BT model) Talc -4.27 -3.95e3 5.86e6 0. -0.937e9 0.084e12 (BT model) Minnesotaite Beidellit-Ca -4.32 -0.17e3 2.98e6 0. 0. 0. (BT model) Beidellite-Ca Beidellit-Mg Beidellite-Mg Beidellit-H Beidellit-K Beidellite-K Beidellit-Na Beidellite-Na Nontronit-Ca -3.23 -5.19e3 6.08e6 0. -0.937e9 0.084e12 (BT model) Nontronite-Ca Nontronit-K Nontronite-K Nontronit-Mg Nontronite-Mg Nontronit-Na Nontronite-Na Saponite-Ca Saponite-H Saponite-K Saponite-Mg Saponite-Na Smectite-Reykjan -1.92 -6.23e3 5.97e6 0. -0.810e9 0.073e12 (BT model) Smectite-high-Fe -3.13 -3.91e3 5.03e6 0. -0.585e9 0.052e12 (BT model) Smectite-low-Fe -4.02 -2.39e3 4.48e6 0. -0.468e9 0.042e12 (BT model) Barite -6.79 0. 3.00e6 0. 0. 0. (Friedman & O'Neil, 1977) Calcite -2.89 0. 2.78e6 0. 0. 0. (O'Neil et al., 1969) Cal Magnesite Magnesite(nat) Magnesite(syn) Mgs Rhodochrosite Rhodochrosite(d) Rhodochrosite(syn) Siderite -2.80 0. 2.90e6 0. 0. 0. (Becker & Clayton, 1976) Siderite(d)(3) Sd Strontianite -3.24 0. 2.69e6 0. 0. 0. (O'Neil et al., 1969) Str Witherite -4.23 0. 2.57e6 0. 0. 0. (O'Neil et al., 1969) Dolomite -1.50 0. 3.20e6 0. 0. 0. (Northrop & Clayton, 1966) Dolomite-dis Dolomite(d) "Dolomite (disordered)" Dis-Dol Dolomite-ord "Dolomite (ordered)" Ord-Dol Kaolinite -3.85 0. 2.05e6 0. 0. 0. (Kulla, 1978) Kln Diaspore ##Magnetite -11.42 3.7e3 1.532e6 9.559e-3 0. 0. (Becker, 1971) Magnetite -3.65 0 -1.532e6 0 0. 0. (Becker, 1971, T < 200 C) Mag Hematite Hem Muscovite -2.41 -2.43e3 3.38e6 0. 0. 0. (BT model) Paragonite Illite -3.70 -1.27e3 3.40e6 0. -0.939e8 0.084e11 (BT model) Phengite -4.82 -1.44e3 4.31e6 0. -0.468e9 0.042e12 (BT model) Quartz -2.90 0. 3.38e6 0. 0. 0. (Clayton et al., 1972) SiO2_alpha_Qtz(cr) Qtz Chalcedony Cristobalite Tridymite Amrph^silica -4.35 0. 3.52e6 0. 0. 0. (Kita et al., 1985) Amor-Sl SiO2(a) SiO2(am) SiO2(am,ppt) SiO2(am,gel) Silicagel Zoisite -2.90 0. 1.82e6 0. 0. 0. (Mathews, 1983) Prehnite Clinozoisite Epidote SiO2(aq) 0. 0. 0. 0. 0. 0. (Assumed) SiO2 H4SiO4 H4(SiO4) Si(OH)4 Si(OH)4(aq) CO2(g) -44.72 2.533e4 -7.433e5 2.715e-2 0. 0. (Richet, 1971) CO2(aq) CO2 "H2CO3* (aq)" HCO3- 0. 0. 0. 0. 0. 0. (Assumed) Steam -8.614 3.883e3 -1.465e6 9.446e-3 0. 0. (Friedman & O'Neil, 1977) H2O(g) O2(g) -36.31 1.480e4 -1.501e6 2.378e-2 0. 0. (Richet, 1977) O2(aq) H2SO4 -41.25 1.611e4 -3.709e5 2.840e-2 0. 0. (Richet, 1977) SO2(g) SO4-- -3.60 0. 2.88e6 0. 0. 0. (Mitzutani, 1983) SO4-2 HSO4- H(SO4)- NaSO4- Na(SO4)- KSO4- MgSO4 Mg(SO4) CaSO4 -5.10 0. 3.25e6 0. 0. 0. (Loyyd, 1968) Ca(SO4) Ca(SO4)(aq) -end- Sulfur-34 isotope coefficients Anhydrite 6.00 0. 5.26e6 0. 0. 0. (Ohmoto & Rye, 1979) Anh Gypsum Gp Barite Acanthite 0.00 0. -8.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Alabandite 0.00 0. 1.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Bornite 0.00 0. -2.50e5 0. 0. 0. (Ohmoto & Rye, 1979) Chalcocite 0.00 0. -7.50e5 0. 0. 0. (Ohmoto & Rye, 1979) Chalcopyrite 0.00 0. -5.00e4 0. 0. 0. (Ohmoto & Rye, 1979) Covellite 0.00 0. -4.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Galena 0.00 0. -6.30e5 0. 0. 0. (Ohmoto & Rye, 1979) Pyrite 0.00 0. 4.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Py Pyrrhotite 0.00 0. 1.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Sphalerite 0.00 0. 1.00e5 0. 0. 0. (Ohmoto & Rye, 1979) Sulfur-Rhmb 0.00 0. -1.60e5 0. 0. 0. (Ohmoto & Rye, 1979) Sulfur S S(cr) Wurtzite 0.00 0. 1.00e5 0. 0. 0. (Ohmoto & Rye, 1979) HS- -0.60 0. -6.00e4 0. 0. 0. (Ohmoto & Rye, 1979) S-- S-2 S2-- S2-2 S3-- S3-2 S4-- S4-2 S5-- S5-2 S6-- S6-2 SO4-- 6.00 0. 5.26e6 0. 0. 0. (Ohmoto & Rye, 1979) SO4-2 HSO4- H(SO4)- NaSO4- Na(SO4)- KSO4- MgSO4 Mg(SO4) CaSO4 Ca(SO4) Ca(SO4)(aq) FeSO4 Fe(SO4) SO2(g) -18.30 1.28e4 4.50e5 8.778e-3 0. 0. (Richet, 1977) H2SO4 S2(g) -0.829 -1.30e3 5.586e5 8.984e-4 0. 0. (Richet, 1977) H2S(aq) 0. 0. 0. 0. 0. 0. (Reference species) "H2S (aq)" H2S H2S(g) -end-