The previously investigated La-hydrate has been re-evaluated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach. Improved description of the hydration characteristics has been realised by including the full second hydration shell into the quantum mechanically treated region and by introducing the influence of the surrounding bulk via an electrostatic embedding technique. Analytical tools such as the ligand angular radial distribution analysis have been employed to gain deeper insight into the structural features of the hydrate. La simultaneously forms nona- and decahydrates with capped trigonal and quadratic prismatic structure, besides small amounts of an octahydrate.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3617652 | PMC |
| http://dx.doi.org/10.1016/j.cplett.2012.03.065 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models.
J Phys Chem B
January 2025
Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln) interactions with coordination systems representing bulk solvent water and protein binding sites.
View Article and Find Full Text PDFAdsorption of Eu and Gd on high-charge micas as inner-sphere complexes.
J Colloid Interface Sci
January 2025
Departamento QUIPRE, Universidad de Cantabria, Avda. Los Castros 46 39005 Santander, Spain; Grupo de Nanomedicina, IDIVAL, Avda. Cardenal Herrera Oria s/n, 39011 Santander, Spain. Electronic address:
High-charge micas exhibit improved adsorption properties and are a promising alternative clay material for the engineered barrier in deep geological repositories. When combined with Eu cations, they serve as an in situ luminescent probe for tracking the physical-chemical changes occurring in this engineered barrier over the long term. Therefore, a better understanding of the local environment of the lanthanide is highly desirable to comprehend the specific behavior of these systems.
View Article and Find Full Text PDFExploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from rSCAN-3c Composite-DFT Born-Oppenheimer Molecular Dynamics Studies.
ACS Omega
December 2024
Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos 62210, México.
Article Synopsis
- BOMD simulations were conducted to explore the structure and dynamics of hydration shells around five trivalent lanthanide ions at room temperature, revealing complexities in accurately classifying their molecular geometry.
- A cluster microsolvation approach was used, involving interactions of Ln ions (La, Nd, Gd, Er, Lu) with up to 27 water molecules, validating the effectiveness of the rSCAN-3c method in predicting average Ln-O distances and coordination numbers.
- The study found that the first hydration shells displayed significant dynamism with varying coordination geometries, highlighting the efficiency of microsolvation models in replicating the solvation structures of these rare-earth ions and improving understanding of water dynamics around them.
Development of Multiscale Force Field for Actinide (An) Solutions.
J Chem Theory Comput
November 2024
Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China.
A multiscale force field (FF) is developed for an aqueous solution of trivalent actinide cations An (An = U, Np, Pu, Am, Cm, Bk, and Cf) by using a 12-6-4 Lennard-Jones type potential considering ion-induced dipole interaction. Potential parameters are rigorously and automatically optimized by the meta-multilinear interpolation parametrization (meta-MIP) algorithm via matching the experimental properties, including ion-oxygen distance (IOD) and coordination number (CN) in the first solvation shell and hydration free energy (HFE). The water solvent models incorporate an especially developed polar coarse-grained (CG) water scheme named PW32 and three widely used all-atom (AA) level SPC/E, TIP3P, and TIP4P water schemes.
View Article and Find Full Text PDFAnomalous Water Penetration in Al Dissolution.
J Phys Chem Lett
October 2024
School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, Seoul 08826, Republic of Korea.
The physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous AlCl, we discover that upon dissolution of Al, water molecules beyond the second hydration shell are involved in the hydration process. A combination of scissoring of coordinating water is followed by synchronized secondary motion of water in the second solvation shell due to hydrogen bonding.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!