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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation
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Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation

机译：Xenotime-Water界面的水合结构和水交换动力学：稀土矿物分离的影响

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摘要

Hydration of surface ions gives rise to structural heterogeneity and variable exchange kinetics of water at complex mineral-water interfaces. Here, we employ ab initio molecular dynamics (AIMD) simulations and water adsorption calorimetry to examine the aqueous interfaces of xenotime, a phosphate mineral that contains predominantly Y3+ and heavy rare earth elements. Consistent with natural crystal morphology, xenotime is predicted to have a tetragonal prismatic shape, dominated by the {100} surface. Hydration of this surface induces multilayer interfacial water structures with distinct OH orientations, which agrees with recent crystal truncation rod measurements. The exchange kinetics between two adjacent water layers exhibits a wide range of underlying timescales (5-180 picoseconds), dictated by ion-water electrostatics. Adsorption of a bidentate hydroxamate ligand reveals that {100} xenotime surface can only accommodate monodentate coordination with water exchange kinetics strongly depending on specific ligand orientation, prompting us to reconsider traditional strategies for selective separation of rare-earth minerals.
机译：表面离子的水合使得复合矿泉水界面的结构异质性和可变交换动力学。在这里，我们雇用AB Initio分子动力学（AIMD）模拟和水吸附量热法，以检查Xenotime的水性界面，磷酸盐矿物质，含有主要Y3 +和重稀土元素。与天然晶体形态一致，预计Xenotime以具有四方棱柱形状，由{100}表面主导。该表面的水合诱导具有不同OH取向的多层界面水结构，其同意最近的晶体截断杆测量。两个相邻水层之间的交换动力学呈现各种底层时间尺寸（5-180皮秒），由离子水静电决定。二齿羟肟酸盐配体的吸附揭示了{100} Xenotime表面可以根据具体的配体取向强烈容纳与水交换动力学的单常态协调，促使我们重新考虑稀土矿物的选择性分离的传统策略。

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