Zinc isotope fractionation under vaporization processes and in aqueous solutions

Zhang, Jixi; Liu, Yun

doi:10.1007/s11631-018-0281-8

Cited by 10 publications

(8 citation statements)

References 85 publications

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“…This method was named the "volume variable cluster model method, or VVCM" (Fig. 1) (He and Liu, 2015;He et al, 2016;Gao et al, 2018;Zhang and Liu, 2018).…”

Section: Theory and Calculation Methodsmentioning

confidence: 99%

Equilibrium sulfur isotope fractionations of several important sulfides

Zhang

2021

Geochem. J.

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“…This method was named the "volume variable cluster model method, or VVCM" (Fig. 1) (He and Liu, 2015;He et al, 2016;Gao et al, 2018;Zhang and Liu, 2018).…”

Section: Theory and Calculation Methodsmentioning

confidence: 99%

Equilibrium sulfur isotope fractionations of several important sulfides

Zhang

2021

Geochem. J.

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“…The amount of virtual charges needed to be added to the mineral fragments should be equal to the amount of research systems to ensure the electrical neutrality. This approach has been reported in numerous studies [41,42,[48][49][50]. It shows that the theoretical calculation method adopted by this study is feasible and reasonable.…”

Section: Fractionation Factors Of Ga-bearing Mineralsmentioning

confidence: 51%

“…The results of this study show that, although these four different structures with the same number of water molecules surrounded in totally four different, their RPFR is slightly different. According to the previous research results [41,42], when the number of outer water molecules increases to 30, the RPFR of the water molecule cluster tends to converge. That is, the RPFR of 24 water molecules has the same value to the RPFR of 30 water molecules.…”

Section: The 1000ln(rpfr)s Of Eleven Ga-bearing Mineralsmentioning

confidence: 74%

“…The core problem is how to obtain the simple harmonic vibration frequency of minerals or other matters. In this study, Ga-bearing minerals are simulated by a volume variable cluster model (VVCM) method (a kind of cluster-model based method) [41,42,[48][49][50]. With the rapid development of computing power, molecular clusters with dozens, hundreds, or even thousands of atoms can be modeled very well.…”

Section: The Vvcm Methodsmentioning

confidence: 99%

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Gallium isotope fractionations between several important Gallium- bearing minerals and aqueous solutions

Zhang

2022

Preprint

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This study predicts the equilibrium isotope fractionation factors for some important Ga-bearing species, including major minerals, aqueous solutions and gas phase systems. Equilibrium isotope fractionations of Ga are investigated by using first-principles quantum chemistry method at B3LYP/6-311+G(d) level. The isotope fractionation factors of minerals Orthoclase, Albite, Quartz, Kaolinite, Forsterite, Montmorillonite, Gibbsite, Cassiterite, Aragonite, Sphalerite and Calcite are calculated with the method of the volume variable cluster model (VVCM). The 1000ln(RPFR)s of these minerals decrease in the following order: Orthoclase>Albite>Quartz>Kaolinite>Forsterite>Montmorillonite>Gibbsite>Cassiterite>Aragonite>Sphalerite>Calcite. The solvation effect of Ga3+-bearing aqueous species is modeled by the water-droplet method. The 1000ln(RPFR)s of Ga3+-bearing aqueous species decrease in the order of [Ga(OH)4]->[Ga(OH)3]>[Ga(OH)]2+>[Ga(OH)2]+>[Ga(H2O)6]3+. The calculation results show that equilibrium isotope fractionations of Ga between different minerals, solutions and gas phases are appreciable. Among solid minerals, gallium isotope fractionation has the largest value between orthoclase type and calcite type minerals. Ga isotopic fractionation value between these two minerals can reach 3.18 per mil at 100 °C. Ga isotope fractionation between Ga-bearing aqueous species and minerals are important to give some information about the different geochemistry processes such as surficial geochemistry. This study has provided those important Ga isotope fractionation factors.

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“…We used VVCM method to calculate and obtain Cd-bearing minerals. This method has been used to study many different geological systems and obtained good results (Gao et al 2018;He and Liu 2015;He et al 2016;Zhang 2021;Zhang and Liu 2018). Nowdays, computers have the computing power to complete systems of tens, hundreds or even thousands of atoms.…”

Section: Solid Mineral Simulation---the Vvcm Methodsmentioning

confidence: 99%

Theoretical Calculation of Equilibrium Cadmium Isotope Fractionation Factors between Cadmium-bearing sulfides and aqueous solutions

Zhang

Shi

2022

Geochem. J.

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In this study, the equilibrium isotope fractionation factors between Cd-bearing aqueous solutions and minerals were predicted. The theoretical method used to calculate the Cd isotope fractionation factors is the first-principle quantum chemistry method (Cd: LANL2DZ, other atoms: 6-311+G(d, P)). Reduced partition function ratios (RPFRs) of Cd-bearing minerals (Greenockite and Sphalerite) were modeled by the method of the volume variable cluster model (VVCM). The theoretical method of "water-droplet method" is used to simulate the solvation effect of different Cd-bearing aqueous solutions.The results show that, in most cases, the Cd-bearing aqueous solutions are enriched in 114 Cd relative to Greenockite. The Cd isotope fractionation factors between Cd-bearing

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Zinc isotope fractionation under vaporization processes and in aqueous solutions

Cited by 10 publications

References 85 publications

Equilibrium sulfur isotope fractionations of several important sulfides

Equilibrium sulfur isotope fractionations of several important sulfides

Gallium isotope fractionations between several important Gallium- bearing minerals and aqueous solutions

Theoretical Calculation of Equilibrium Cadmium Isotope Fractionation Factors between Cadmium-bearing sulfides and aqueous solutions

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