Density functional theory calculations of equilibrium oxygen isotope fractionation between borate minerals and aqueous fluids

IF 1.3 4区 地球科学 Q3 GEOSCIENCES, MULTIDISCIPLINARY Turkish Journal of Earth Sciences Pub Date : 2023-09-29 DOI:10.55730/1300-0985.1873
Hai-Zhen Wei, Martin Palmer, Jun-Lin Wang, Shao-Yong Jiang, Simon V. Hohl, Yuan-Feng Zhu, Chun Huan, Miao-Miao Zhang, YEŞİM YÜCEL ÖZTÜRK
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Abstract

Borax, ulexite, and colemanite minerals are by far the most important economic source of boron and occur almost exclusively in nonmarine evaporite deposits. While much is known about the geological setting in which they are found, surprisingly little is known about the chemical and physical properties of the brines from which they are formed. Oxygen isotope studies have the potential to reveal important new information regarding borate formation, but unlike most other common oxygen-bearing salts precipitated from brines, there are no experimental data regarding the oxygen isotope fractionation factors between borates and brines. As a first attempt to address this gap in our understanding we have determined Δ18Oborate-water values between 0 and 100 °C using density functional theory calculations (DFT). These results predicted Δ18Oborate-water values of 12.87, 22.32, and 17.5‰ at 25 °C for borax, colemanite and ulexite, respectively.
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硼酸盐矿物与含水流体间平衡氧同位素分馏的密度泛函理论计算
硼砂、无辉石和硅柱石矿物是迄今为止硼最重要的经济来源,几乎只存在于非海相蒸发岩矿床中。虽然人们对发现它们的地质环境了解很多,但令人惊讶的是,人们对形成它们的盐水的化学和物理性质知之甚少。氧同位素研究有可能揭示有关硼酸盐形成的重要新信息,但与大多数从盐水中沉淀的常见含氧盐不同,没有关于硼酸盐和盐水之间氧同位素分馏因素的实验数据。作为解决我们理解中的这一差距的第一次尝试,我们使用密度泛函理论计算(DFT)确定了0到100°C之间的Δ18Oborate-water值。这些结果预测硼砂、闪石和无闪石在25°C时的Δ18Oborate-water值分别为12.87、22.32和17.5°。
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来源期刊
Turkish Journal of Earth Sciences
Turkish Journal of Earth Sciences 地学-地球科学综合
CiteScore
2.40
自引率
10.00%
发文量
6
审稿时长
6 months
期刊介绍: The Turkish Journal of Earth Sciences is published electronically 6 times a year by the Scientific and Technological Research Council of Turkey (TÜBİTAK). It is an international English-language journal for the publication of significant original recent research in a wide spectrum of topics in the earth sciences, such as geology, structural geology, tectonics, sedimentology, geochemistry, geochronology, paleontology, igneous and metamorphic petrology, mineralogy, biostratigraphy, geophysics, geomorphology, paleoecology and oceanography, and mineral deposits. Contribution is open to researchers of all nationalities.
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