Speciation of rare earth elements in hydrothermal systems

该项目旨在利用分子模拟方法调查和量化热液流体中的稀土元素形态。从模拟物种的稳定常数推导。它们是热液成矿系统热力学模拟的重要参数。到目前为止，这些参数在很大程度上是不受约束的，或者它们是从具有很大不确定性的低温实验中推断出来的。的形态模型被用来预测在何种条件下，稀土元素被动员（和集中）在热液系统。在该项目中，我们将开发新的基于交互势的机器学习算法。由于它们的高效率和高精度，新的势函数将越来越多地用于分子动力学模拟，并至少部分取代迄今为止使用的从头算方法。调查的重点将是作为重稀土元素和轻稀土元素代表的元素钇和镧。对于复合物的形成，我们将集中在混合氯/氟-氢氧化物配体以及硫酸盐和碳酸盐配体。

This project is aimed at the investigation and quantification of rare earth element speciation in hydrothermal fluids using molecular modeling approaches. From the simulations species stability constants are derived. They are important parameters for thermodynamic modeling of hydrothermal ore-forming systems. So far, these parameters are largely unconstraint or they have been extrapolated from low temperature experiments with large uncertainty. The speciation models are used to predict under which conditions rare earth elements are mobilized (and concentrated) in hydrothermal systems. Within the project we will develop new interaction potentials based machine-learning algorithms. Due to their high efficiency and accuracy the new potentials will be used increasingly in molecular dynamics simulations and at least partially replace ab initio methods used to far. The focus of the investigation will be on the elements yttrium and lanthanum as representatives of the heavy and the light rare earth elements. For the complex formation we will concentrate on mixed chloride/fluoride-hydroxide ligands as well as on sulfate and carbonate ligands.