Equilibrium fractionation of non-traditional isotopes: a molecular modeling perspective

M Blanchard, E Balan… - Reviews in Mineralogy …, 2017 - pubs.geoscienceworld.org
The isotopic compositions of natural materials are determined by their parent reservoirs, on
the one hand, and by fractionation mechanisms, on the other hand. Under the right …

Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations

M Ducher, M Blanchard, E Balan - Chemical Geology, 2016 - Elsevier
Isotopic composition analysis contributes significantly to the investigation of the
biogeochemical cycle of zinc with its economical, environmental and health implications …

Anion elements incorporation into corals skeletons: Experimental approach for biomineralization and paleo-proxies

S Ram, J Erez - Proceedings of the National Academy of …, 2023 - National Acad Sciences
The elemental composition of coral skeletons provides important information for
palaeoceanographic reconstructions and coral biomineralization. Partition of anions and …

[HTML][HTML] Iodate in calcite, aragonite and vaterite CaCO3: Insights from first-principles calculations and implications for the I/Ca geochemical proxy

X Feng, SAT Redfern - Geochimica et Cosmochimica Acta, 2018 - Elsevier
The incorporation of iodine into each of the three polymorphs of CaCO 3–calcite, aragonite
and vaterite, is compared using first-principles computational simulation. In each case iodine …

Effect of sulfate on magnesium incorporation in low-magnesium calcite

KE Goetschl, B Purgstaller, M Dietzel… - … et Cosmochimica Acta, 2019 - Elsevier
The incorporation of magnesium and sulfate in calcite is frequently used to characterize and
trace the environmental conditions occurring during carbonate mineral formation. Although …

Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics

C Pinilla, M Blanchard, E Balan, SK Natarajan… - … et Cosmochimica Acta, 2015 - Elsevier
The theoretical determination of the isotopic fractionation between an aqueous solution and
a mineral is of utmost importance in Earth sciences. While for crystals, it is well established …

Diagenesis of carbonate associated sulfate

V Fichtner, H Strauss, A Immenhauser, D Buhl… - Chemical …, 2017 - Elsevier
Carbonate associated sulfate (CAS) is a proxy for the seawater redox conditions of ancient
oceans. Despite its frequent utilization from altered carbonate archives, the impact of …

Precipitation of CaCO3 in natural and man-made aquatic environments-mechanisms, analogues, and proxies

M Dietzel, R Boch - Geochemistry, 2024 - Elsevier
Calcium carbonate precipitates occur in diverse and widespread aquatic environments, both
from marine to terrestrial natural surroundings and from anthropogenic to engineered …

Sulfur isotope fractionation between aqueous and carbonate-associated sulfate in abiotic calcite and aragonite

Y Barkan, G Paris, SM Webb, JF Adkins… - … et Cosmochimica Acta, 2020 - Elsevier
Abstract Sulfate (SO 4 2−) incorporated into calcium carbonate minerals enables
measurements of sulfur (S) isotope ratios in carbonate rocks. This Carbonate Associated …

First-principles study of boron speciation in calcite and aragonite

E Balan, F Pietrucci, C Gervais, M Blanchard… - … et Cosmochimica Acta, 2016 - Elsevier
Despite the importance of boron as a proxy of past ocean pH, the crystal-chemical factors
controlling its incorporation in the structure of calcium carbonates are still poorly understood …