Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations

Chemical Geology - Tập 483 - Trang 342-350 - 2018
Manoj Ducher1, Marc Blanchard2, Etienne Balan1
1Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, CNRS UMR 7590, Muséum National d’Histoire Naturelle, IRD UMR 206, 4 place Jussieu, Paris F-75005, France
2Géosciences Environnement Toulouse (GET), Université de Toulouse, CNRS, IRD, UPS, 14 avenue Edouard Belin, Toulouse 31400, France

Tài liệu tham khảo

Albarède, 2004, The stable isotope geochemistry of copper and zinc, Rev. Mineral., 55, 409, 10.2138/gsrmg.55.1.409 Albarède, 2017, Medical applications of isotope metallomics, Rev. Mineral. Geochemistry, 82, 851, 10.2138/rmg.2017.82.20 Berendsen, 1984, Molecular dynamics with coupling to an external bath, J. Chem. Phys., 81, 3684, 10.1063/1.448118 Bigeleisen, 1947, Calculation of equilibrium constants for isotopic exchange reactions, J. Chem. Phys., 15, 261, 10.1063/1.1746492 Black, 2011, Calculation of equilibrium stable isotope partition function ratios for aqueous zinc complexes and metallic zinc, Geochim. Cosmochim. Acta, 75, 769, 10.1016/j.gca.2010.11.019 Blanchard, 2017, Equilibrium fractionation of non-traditional isotopes: a molecular modeling perspective, Rev. Mineral. Geochem., 82, 27, 10.2138/rmg.2017.82.2 Bryan, 2015, Zinc isotope fractionation during adsorption onto Mn oxyhydroxide at low and high ionic strength, Geochim. Cosmochim. Acta, 157, 182, 10.1016/j.gca.2015.01.026 Campbel, 1995, Interactions between trace metals and aquatic organisms: a critique of the free-ion activity model Cauët, 2010, Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations, J. Chem. Phys., 132, 194502, 10.1063/1.3421542 Cloquet, 2008, Variation in the isotopic composition of zinc in the natural environment and the use of zinc isotopes in biogeosciences: a review, Anal. Bioanal. Chem., 390, 451, 10.1007/s00216-007-1635-y van Dijk, 2017, Impacts of pH and [CO32−] on the incorporation of Zn in foraminiferal calcite, Geochim. Cosmochim. Acta, 197, 263, 10.1016/j.gca.2016.10.031 Dong, 2016, Zinc isotope fractionation during adsorption to calcite at high and low ionic strength, Chem. Geol., 447, 70, 10.1016/j.chemgeo.2016.10.031 Ducher, 2016, Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations, Chem. Geol., 443, 87, 10.1016/j.chemgeo.2016.09.016 Ducher, 2017, Van der Waals contribution to the relative stability of aqueous Zn (2+) coordination states, J. Chem. Theory Comput., 10.1021/acs.jctc.7b00455 Dupuis, 2015, Fractionation of silicon isotopes in liquids: the importance of configurational disorder, Chem. Geol., 396, 239, 10.1016/j.chemgeo.2014.12.027 Fernandez, 2009, Fractionation of Cu, Fe, and Zn isotopes during the oxidative weathering of sulfide-rich rocks, Chem. Geol., 264, 1, 10.1016/j.chemgeo.2009.01.024 Fujii, 2012, Ab initio calculation of the Zn isotope effect in phosphates, citrates, and malates and applications to plants and soil, PLoS ONE, 7, 0, 10.1371/journal.pone.0030726 Fujii, 2014, Density functional theory estimation of isotope fractionation of Fe, Ni, Cu, and Zn among species relevant to geochemical and biological environments, Geochim. Cosmochim. Acta, 140, 553, 10.1016/j.gca.2014.05.051 Fujii, 2011, The origin of Zn isotope fractionation in sulfides, Geochim. Cosmochim. Acta, 75, 7632, 10.1016/j.gca.2011.09.036 Fujii, 2010, Experimental and theoretical investigation of isotope fractionation of zinc between aqua, chloro, and macrocyclic complexes, J. Phys. Chem. A, 114, 2543, 10.1021/jp908642f Garrity, 2014, Pseudopotentials for high-throughput DFT calculations, Comput. Mater. Sci., 81, 446, 10.1016/j.commatsci.2013.08.053 Giannozzi, 2009, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 395502, 10.1088/0953-8984/21/39/395502 Guinoiseau, 2016, Zn isotope fractionation during sorption onto kaolinite, Environ. Sci. Technol., 10.1021/acs.est.5b05347 Hamada, 2014, van der Waals density functional made accurate, Phys. Rev. B, 89, 121103, 10.1103/PhysRevB.89.121103 Hamada, 2010, Comparative van der Waals density-functional study of graphene on metal surfaces, Phys. Rev. B, 82, 153412, 10.1103/PhysRevB.82.153412 Juillot, 2008, Zn isotopic fractionation caused by sorption on goethite and 2-lines ferrihydrite, Geochim. Cosmochim. Acta, 72, 4886, 10.1016/j.gca.2008.07.007 Kowalski, 2011, Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach, Geochim. Cosmochim. Acta, 75, 6112, 10.1016/j.gca.2011.07.039 Kowalski, 2013, Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T, Geochim. Cosmochim. Acta, 101, 285, 10.1016/j.gca.2012.10.007 Kuzmin, 1997, X-ray absorption spectroscopy and molecular dynamics studies of hydration in aqueous solutions, J. Phys. Condens. Matter, 9, 10065, 10.1088/0953-8984/9/46/004 Lee, 2010, Higher-accuracy van der Waals density functional, Phys. Rev. B, 82, 14 Liu, 2011, Understanding hydration of Zn2+ in hydrothermal fluids with ab initio molecular dynamics., Phys. Chem. Chem. Phys., 13, 13305, 10.1039/c0cp03005h Maeda, 1996, The structure of zinc chloride complexes in aqueous solution, Z.Naturforsch., 51A, 63, 10.1515/zna-1996-1-210 Martyna, 1999, A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters, J. Chem. Phys., 110, 2810, 10.1063/1.477923 Méheut, 2014, Silicon isotope fractionation in silicate minerals: insights from first-principles models of phyllosilicates, albite and pyrope, Geochim. Cosmochim. Acta, 134, 137, 10.1016/j.gca.2014.02.014 Mei, 2015, Zinc complexation in chloride-rich hydrothermal fluids (25–600°): a thermodynamic model derived from ab initio molecular dynamics, Geochim. Cosmochim. Ac., 150, 265, 10.1016/j.gca.2014.09.023 Mink, 2003, Infrared and Raman spectroscopic and theoretical studies of hexaaqua metal ions in aqueous solution, J. Mol. Struct., 661-662, 141, 10.1016/j.molstruc.2003.08.029 Morel, 1983, vol. 446 Moynier, 2017, The isotope geochemistry of zinc and copper, Rev. Mineral. Geochem., 82, 543, 10.2138/rmg.2017.82.13 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Pinilla, 2015, Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: insights from path integral molecular dynamics, Geochim. Cosmochim. Acta, 163, 126, 10.1016/j.gca.2015.04.008 Pokrovsky, 2005, Zinc stable isotope fractionation during its adsorption on oxides and hydroxides, J. Colloid and Interface Sci., 291, 192, 10.1016/j.jcis.2005.04.079 Rauch, 2010, Global spatial indexing of the human impact on Al, Cu, Fe, and Zn mobilization, Environ. Sci. Technol., 44, 5728, 10.1021/es100813y Rauch, 2009, Earth's global Ag, Al, Cr, Cu, Fe, Ni, Pb, and Zn cycles, Glob. Biogeochem. Cycles, 23, 1, 10.1029/2008GB003376 Rudolph, 1999, Zinc(II) hydration in aqueous solution: a Raman spectroscopic investigation and nn ab initio molecular orbital study of Zinc(II) water clusters, J. Solution Chem., 28, 1045, 10.1023/A:1022673226331 Rustad, 2010, Isotopic fractionation of Mg2+ (aq), Ca2+ (aq), and Fe2+ (aq) with carbonate minerals, Geochim. Cosmochim. Acta, 74, 6301, 10.1016/j.gca.2010.08.018 Sansonetti, 2005, Handbook of basic atomic spectroscopic data, J. Phys. Chem. Ref. Data, 34, 1559, 10.1063/1.1800011 Schauble, 2011, First-principles estimates of equilibrium magnesium isotope fractionation in silicate, oxide, carbonate and hexaaquamagnesium(2+) crystals, Geochim. Cosmochim. Acta, 75, 844, 10.1016/j.gca.2010.09.044 Veeramani, 2015, Zinc isotope fractionation as an indicator of geochemical attenuation processes, Environ. Sci. Technol. Lett., 2, 314, 10.1021/acs.estlett.5b00273