Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation‡
Literature Information
Santanu Roy, Lili Wu, Sriram Goverapet Srinivasan, Andrew G. Stack, Alexandra Navrotsky, Vyacheslav S. Bryantsev
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.
Related Literature
Simple silver(i)-salt catalyzed selective hydroboration of isocyanates, pyridines, and quinolines
Vipin K. Pandey, Sangita Sahoo, Arnab Rit
DOI: 10.1039/D2CC00491G
Novel fluorene-based functional ‘click polymers’ for quasi-solid-state dye-sensitized solar cells
Md. Anwarul Karim, Yong-Rae Cho, Jin Su Park, Sung Chul Kim, Hee Joo Kim, Jae Wook Lee, Yeong-Soon Gal, Sung-Ho Jin
DOI: 10.1039/B800032H
Study on the luminescence properties of ionic [Cu(N^N)(P^P)]+ complexes: influence of ligands, counteranions and weak interactions
Zi-Xi Li, Zhen-Zhou Sun, Guo Wang, Wei Yang, Hong-Liang Han, Yu-Ping Yang, Zhong-Feng Li, Yi-Shan Yao
DOI: 10.1039/D2CE01177H
Synthesis and unexpectedly facile dimerisation of 1-methoxycarbonylpyrrolizin-3-one
DOI: 10.1039/CC9960001083
Investigating the role of interstitial water molecules in copper hexacyanoferrate for sodium-ion battery cathodes
Donghyeon Kim, Ahreum Choi, Changhyun Park, Min-Ho Kim, Hyun-Wook Lee
DOI: 10.1039/D3TA02417B
Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions
Richard S. Graham, Richard J. Wheatley
DOI: 10.1039/D2CC01820A
A facile eco-friendly three-component protocol for the regio- and stereoselective synthesis of functionalized trans-dihydrofuro[3,2-c]-quinolin-4(2H)-ones
Sethuraman Indumathi, Subbu Perumal, Natarajan Anbananthan
DOI: 10.1039/C2GC36040C
Aromatization of cyclic hydrocarbons via thioether elimination reaction
Yang Liu, Yingqi Feng, Jinli Nie, Sijie Xie, Xin Pen, Huanliang Hong, Xiuwen Chen, Lu Chen, Yibiao Li
DOI: 10.1039/D3CC03279E
Synthesis and utilisation of sugar compounds derived from lignocellulosic biomass
Hirokazu Kobayashi, Atsushi Fukuoka
DOI: 10.1039/C3GC00060E
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://static.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)


![[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure](https://static.chemtradehub.com/structs/100/100431-55-8-7104.webp)