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On the role of alkanethiol Au complex in the formation of gold deposits; an in-silico approach
Chemical Geology ( IF 3.9 ) Pub Date : 2022-09-13 , DOI: 10.1016/j.chemgeo.2022.121101
Ahmad Haghi, Heidar Raissi, Hassan Hashemzadeh, Farzaneh Farzad

The association of organic matter with ore minerals has been observed for many years. Over decades, many speculations have been proposed to define the possible roles that organic matter might have played in the ore genesis. In this paper, we performed a series of electronic calculations, and molecular dynamic simulations to investigate the behaviour of organic matter in ore-forming environments.

Ab initio calculations revealed that variation in the length of alkane tails has a limited impact on the geometry of the Au-ligand, and the strength of Ausingle bondS bonds. MD and metadynamics simulations proved that the organic Au-ligand could be dissolved in the organic phase but it mostly pose at the interface of the organic-inorganic phase, in a way that its ionic head place in the aqueous solution and its alkane tails dissolved in organic matter. These observations suggest the organic-gold ions (and organic ligands of some other metals) are preferentially accumulated in the narrow interface of the aqueous/petroleum phase. Overall, although experimental results suggest that organic matter might have a role in gold transport, this study proves that organic gold ligand is concentrated only at the interface between the organic and aqueous phases and therefor, the organic phase alone cannot carry gold. This finding is also consistent with field observations, which suggest that gold concentrations in oil are relatively low.



中文翻译:

论烷硫醇金络合物在金矿形成中的作用;计算机内方法

多年来一直观察到有机物与矿石矿物的关联。几十年来,人们提出了许多推测来确定有机物在矿石成因中可能发挥的作用。在本文中,我们进行了一系列电子计算和分子动力学模拟,以研究有机物在成矿环境中的行为。

从头算计算表明,烷烃尾巴长度的变化对金配体的几何形状和金的强度影响有限。单键S 键。MD和元动力学模拟证明有机Au-配体可以溶解在有机相中,但它主要位于有机-无机相的界面,其离子头部位于水溶液中,其烷烃尾部溶解在有机物。这些观察表明有机金离子(和一些其他金属的有机配体)优先聚集在水相/石油相的狭窄界面中。总体而言,虽然实验结果表明有机物可能对金的传输有一定作用,但本研究证明有机金配体仅集中在有机相和水相之间的界面处,因此单独的有机相不能携带金。这一发现也与实地观察一致,

更新日期:2022-09-15
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