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