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

IF 1 4区地球科学 Q3 GEOCHEMISTRY & GEOPHYSICS

Geochemical Journal Pub Date : 2022-01-01 DOI:10.2343/geochemj.gj22018

Jixi Zhang, Renxue Shi

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Abstract

7 In this study, the equilibrium isotope fractionation factors between Cd-bearing 8 aqueous solutions and minerals were predicted. The theoretical method used to calculate 9 the Cd isotope fractionation factors is the first-principle quantum chemistry method (Cd: 10 LANL2DZ, other atoms: 6-311+G(d, P)). Reduced partition function ratios (RPFRs) of 11 Cd-bearing minerals (Greenockite and Sphalerite) were modeled by the method of the 12 volume variable cluster model (VVCM). The theoretical method of “water-droplet 13 method” is used to simulate the solvation effect of different Cd-bearing aqueous solutions. 14 The results show that, in most cases, the Cd-bearing aqueous solutions are enriched in 15 114 Cd relative to Greenockite. The Cd isotope fractionation factors between Cd-bearing 16 aqueous solutions and Greenockite are in the range of 0.433- 0.083 (100℃) . And the Cd 17 isotope fractionations between different Cd-bearing species are believed to be widespread. 18 Cd isotope fractionation factors between different reservoirs are of great theoretical 19 significance to many geochemical processes such as surficial geochemical process and 20 ore-forming process. These theoretical parameters are studied systematically and 21 carefully in this study. 22

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含镉硫化物与水溶液中镉同位素平衡分馏因子的理论计算

在本研究中，预测了含cd 8水溶液与矿物之间的平衡同位素分馏因子。计算Cd同位素分馏因子的理论方法是第一性原理量子化学方法(Cd: 10 LANL2DZ，其他原子:6-311+G(d, P))。采用12体积变量聚类模型(VVCM)方法对绿绿石和闪锌矿11种含cd矿物的减配函数比(RPFRs)进行了建模。采用“水滴13法”的理论方法，模拟了不同含镉水溶液的溶剂化效果。结果表明，在大多数情况下，相对于Greenockite，含Cd水溶液富集了15 - 114 Cd。含Cd 16水溶液与Greenockite的Cd同位素分馏因子在0.433 ~ 0.083(100℃)之间。Cd- 17同位素在不同含Cd物种间的分异分布是普遍存在的。不同储层间Cd同位素分馏因子对地表地球化学过程和成矿过程等地球化学过程具有重要的理论意义。本文对这些理论参数进行了系统细致的研究。22

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来源期刊

Geochemical Journal 地学-地球化学与地球物理

CiteScore

1.70

自引率

12.50%

发文量

审稿时长

6 months

期刊介绍： Geochemical Journal is an international journal devoted to original research papers in geochemistry and cosmochemistry. It is the primary journal of the Geochemical Society of Japan. Areas of research are as follows: Cosmochemistry; Mineral and Rock Chemistry; Volcanology and Hydrothermal Chemistry; Isotope Geochemistry and Geochronology; Atmospheric Chemistry; Hydro- and Marine Chemistry; Organic Geochemistry; Environmental Chemistry.