Title: Predictive solvent extraction: computational and experimental tools for understanding gold and rhodium recovery.

一项结合计算模型的研究（量子力学计算和经典分子动力学模拟）和实验方法（试剂合成、液-液萃取试验和一系列分析技术，包括酸/碱、氯化物和卡尔费休滴定、核磁共振光谱，质谱和扩展X射线吸收精细结构光谱）来确定试剂的作用模式（来自文献和目前工业上使用的那些）在湿法冶金工艺中回收金和铑。阐明这些萃取剂的作用模式是促进开发新的、改进的（例如更有选择性、更强、更可持续的）版本或改进使用现有试剂的工艺的关键。该研究计划将研究萃取剂和金属物质（以及任何其他组分，如水）的自发组装和阴离子识别，旨在确定金属萃取形成的组装结构，并了解这种结构如何允许观察到的萃取特性。这项工作与“合成超分子化学”研究主题密切相关，这是EPSRC和物理科学指导组装大挑战网络持续投资的一个领域。这项工作还与“面向未来的制造”主题密切相关，因为了解从稀缺矿物和二次开采资源中获取关键金属的过程，同时减少对环境的影响，是全球制造公司的一个紧迫问题。该研究福尔斯一般领域：无机化学，分析化学，计算建模，超分子化学和可持续化学。

A study using a combination of computational modelling (quantum mechanical calculations and classical molecular dynamics simulations) and experimental methods (reagent synthesis, liquid-liquid extraction tests and a range of analytical techniques, including acid/base, chloride and Karl Fischer titrations, nuclear magnetic resonance spectroscopy, mass spectrometry and extended X-ray absorption fine structure spectroscopy) to define the mode of action of reagents (both from the literature and those currently used industrially) in the recovery of gold and rhodium in hydrometallurgy processes. Elucidating the mode of action of these extractant reagents is key to facilitating the development of new, improved (e.g. more selective, stronger, more sustainable) versions or to improve upon processes using existing reagents. The research programme will investigate spontaneous assembly and anion recognition of the extractants and the metal species (and any additional components, such as water), aiming to determine the structure of the assemblies formed on metal extraction and to understand how this structure allows for the extraction characteristics observed. This work links closely to the "Synthetic Supramolecular Chemistry" research theme, an area of continuing investment by the EPSRC and to the Physical Science Directed Assembly Grand Challenge network. The work also ties closely with the "Manufacturing for the Future" theme, as understanding processes to obtain critical metals from scarce minerals and secondary mining sources, whilst reducing environmental impact, is a pressing issue for global manufacturing companies. The research falls under the general fields of: inorganic chemistry, analytical chemistry, computational modelling, supramolecular chemistry, and sustainable chemistry.