Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals

Hill, Pamela S.; Schauble, Edwin A.; Tripati, Aradhna

doi:10.1016/j.gca.2019.10.016

Title: Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals

Journal Article · Sat Nov 09 00:00:00 EST 2019 · Geochimica et Cosmochimica Acta

DOI:https://doi.org/10.1016/j.gca.2019.10.016· OSTI ID:1802072

Hill, Pamela S. ^[1]; Schauble, Edwin A. ^[2]; Tripati, Aradhna ^[2]

California State Univ. (CalState), Long Beach, CA (United States)
Univ. of California, Los Angeles, CA (United States)

Carbonate clumped isotope thermometry has emerged as a useful tool for the reconstruction of precipitation temperatures for minerals from surface and subsurface environments. Few studies have examined the impact of variable solution chemistry and mineral chemistry on clumping. Therefore, we used theoretical calculations to predict the impact of the presence of cations in a solution on the equilibrium clumped, oxygen (¹⁸O/¹⁶O and ¹⁷O/¹⁶O, θ and κ), and carbon isotopic (¹³C/¹²C) compositions of dissolved inorganic carbon species (DIC), and the impact of cation type and stoichiometry on carbonate mineral composition within the calcite-dolomite-magnesite solid solution. We examined the impact of the presence of Mg²⁺, K⁺, Na⁺, and Ca²⁺ on equilibrium Δ₆₃ values of carbonate ion groups in DIC species and the composite DIC pool using the B3LYP/6-311++G(2d, 2p) model. We developed new cluster models for dolomite, magnesite, and high-magnesium calcite (Ca_0.83Mg_0.17)CO₃ and (Ca_0.67Mg_0.33)CO₃) and examined the effect of extraneous cations substituted into the crystal lattices of the carbonate minerals. We find the presence of added cations in the DIC pool increases equilibrium Δ₆₃ values slightly, depending upon their solution concentrations. For the cations examined, the identity of the added cation does not seem to be significant. Cumulative effects may account for small-scale differences (<0.02‰) but are unlikely to be substantial unless cation/anion association and ion pairing are important in the solution that carbonates are growing from. We also find that at a given temperature, stoichiometric dolomite and magnesite Δ₆₃ values are similar to calcite and less than aragonite. Surprisingly, substitution of an extraneous cation into a carbonate mineral (e.g., as observed in high-magnesium calcite) generally lowered Δ₆₃ by a slight amount, which suggests that high and low-magnesian calcites may have resolvable differences in equilibrium clumped isotope signatures, potentially providing an explanation for observations of different Δ₄₇ values in slow-growing minerals. These results imply the cationic composition of the solution may be a minor factor that should be considered for crystals that rapidly grow from solution, and that cationic substitution into carbonate mineral lattices will influence equilibrium compositions of carbonate minerals. Solution chemistry effects on mineral composition are likely to be observed at high growth rates. In contrast, equilibrium isotope compositions arising from cationic substitution in minerals, such as differences between high-Mg calcite and low-Mg calcite, or high-Mg calcite and dolomite, would likely be observed at slow growth rates.

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Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010288

OSTI ID:: 1802072

Alternate ID(s):: OSTI ID: 1575806

Journal Information:: Geochimica et Cosmochimica Acta, Vol. 269; ISSN 0016-7037

Publisher:: Elsevier; The Geochemical Society; The Meteoritical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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58 GEOSCIENCES
isotopologues
paleothermometry
carbonate speciation
solvation
carbonate minerals
dissolved inorganic carbon
clumped isotopes
clumped isotope thermometry
oxygen isotopes
carbon isotopes
triple oxygen isotopes
DIC with added cations
high and low magnesium calcite
isotopomeres
isotope fractionation
calcite
calcium carbonate

Title: Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals

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