Traditional analytical methods of thorium contamination suffer from several disadvantages such as time-consuming procedures and an equipment-intensive nature, leading to substantial challenges in rapid and on-site monitoring of thorium concentrations in complex natural water systems. We report here the first case of a luminescent metal organic framework based probe (ThP-1) for highly sensitive and selective self-calibrated sensing of Th4+ contamination in natural fresh water media with a notably facilitated detection procedure. The detection limit of ThP-1 was determined to be 24.2 μg/L, much lower than the thorium contamination standard of 246 μg/L in drinking water defined by the World Health Organization. Importantly, the detection procedure based on the rarely reported self-calibration manner is greatly beneficial in improving the detection accuracy. The self-calibrated luminescence evolution process shows a great anti-interference ability capable of detecting thorium contamination in a wide concentra...

Ratiometric Monitoring of Thorium Contamination in Natural Water Using a Dual-Emission Luminescent Europium Organic Framework.

Concentrated binary aqueous solutions of lanthanide (Nd3+ and Dy3+) salts (ClO4−, Cl−, and NO3−) have been studied by means of classical molecular dynamics (MD) simulations with explicit polarization and UV−visible spectroscopy. Pair interaction potentials, used for the MD simulations, have been developed in order to reproduce experimental hydration properties. Nd3+ and Dy3+ have been chosen because of their position in the lanthanide series: Nd3+ being a light lanthanide and Dy3+ a heavy one. They are respectively coordinated to nine and eight water molecules, in pure water, involving changes in their salt hydration structures. Both MD simulations and UV−visible experiments highlight the stronger affinity of nitrate anions toward Ln3+ compared to perchlorates and chlorides. Dissociation/association processes of Nd3+−Cl− and Nd3+−NO3− ion pairs in aqueous solution have been analyzed using potential of mean force profile calculations. Furthermore, from MD simulations, it appears that the affinity of anions...

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Molecular Dynamics Studies of Concentrated Binary Aqueous Solutions of Lanthanide Salts: Structures and Exchange Dynamics

A series of extraction complexes of Eu(III) and Am(III) with CMPO (n-octyl(phenyl)-N,N-diisobutyl-methylcarbamoyl phosphine oxide) and its derivative Ph2CMPO (diphenyl-N,N-diisobutyl carbamoyl phosphine oxide) have been studied using density functional theory (DFT). It has been found that for the neutral complexes of 2:1 and 3:1 (ligand/metal) stoichiometry, CMPO and Ph2CMPO predominantly coordinate with metal cations through the phosphoric oxygen atoms. Eu(III) and Am(III) prefer to form the neutral 2:1 and 3:1 type complexes in nitrate-rich acid solutions, and in the extraction process the reactions of [M(NO3)(H2O)7]2+ + 2NO3– + nL → MLn(NO3)3 + 7H2O (M = Eu, Am; n = 2, 3) are the dominant complexation reactions. In addition, CMPO and Ph2CMPO show similar extractability properties. Taking into account the solvation effects, the metal–ligand binding energies are obviously decreased, i.e., the presence of solvent may have an significant effect on the extraction behavior of Eu(III) and Am(III) with CMPOs. ...

Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory

Synthesis, absorption spectra and luminescebce properties of a series of lanthanide trisbipyridine cryptates Ln within R-Bpy x R-Bpy x R-Bpy, where Ln = Eu, Gd and R = H, COOH, COOCH3, CONH(CH2)2NH2 are described. Comparison of the unsubstituted parent compound with the substituted compounds shows that bipyridine substitution doesn't alter significantly the photophysical properties of the lanthanide cryptate. The absorption maximum is slightly red-shifted when three bipyridines are substituted, whereas substituting one bipyridines has a negligible effect on the absorption spectra. The experimental triplet state energy is between 21600 and 22 100 cm(-1) for the series of compounds and the luminescence lifetimes at 77 K are between 0.5 and 0.8 ms in HO2 and equal to 1.7 ms in D2O. The experimental characterizations are completed by DFT and TD-DFT calculations to assess the ability of these approaches to predict absorption maxima, triplet state energies and structural parameters of lanthanide cryptates and to characterize the electronic structure of the excited states. The calculations on the unsubstituted parent and substituted compounds show that absorption maxima and lowest 3pipi* triplet state energies can be accurately determined from density functional theory (DFT) and time-dependent (TD) DFT calculations.

Luminescent Eu(III) and Gd(III) Trisbipyridine Cryptates: Experimental and Theoretical Study of the Substituent Effects

Molecular dynamics (MD) simulations were conducted to compare the performance of four force fields in predicting thermophysical properties of tri-n-butyl-phosphate (TBP) in the liquid phase. The intramolecular force parameters used were from the Assisted Model Building with Energy Refinement (AMBER) force field model. The van der Waals parameters were based on either the AMBER or the Optimized Potential for Liquid Simulation (OPLS) force fields. The atomic partial charges were either assigned by performing quantum chemistry calculations or utilized previously published data, and were scaled to approximate the average experimental value of the electric dipole moment. Canonical ensemble computations based on the aforementioned parameters were performed near atmospheric pressure and temperature to obtain the electric dipole moment, mass density, and self-diffusion coefficient. In addition, the microscopic structure of the liquid was characterized via pair correlation functions between selected atoms. It has ...

Molecular dynamics simulation of tri-n-butyl-phosphate liquid: a force field comparative study.

Molecular dynamics simulations have been performed in water on europium nitrate complexes Eu(NO3)3Lm with three neutral organophosphorus extractants (L = tri-n-butylphosphate (TBP), triphenylphosphine oxide (TPPO) and carbamoylphosphine oxide (CMPO)) in order to determine which factors govern the experimental 1∶3 stoichiometry in organic solution saturated with water. This stoichiometry was investigated by progressive saturation of the cation coordination sphere by L. Simulations without constraints lead to monodentate coordination of the NO3– anions to Eu3+, and to stoichiometries higher than 1∶3. When the NO3– ions are constrained to bind Eu3+ in a bidentate mode, complexes are stable up to 1∶3 stoichiometry with L = TPPO and CMPO. From the 1∶3 stoichiometry with bidentate nitrates, the interactions of the cation with water become repulsive, which facilitates the extraction from an aqueous to an organic phase. With TBP as ligand, 1∶4 stoichiometry cannot be precluded, but formation of this complex appears to be kinetically more difficult than for the 1∶3 complex.

Molecular dynamics simulations on europium nitrate complexes with neutral organophosphorus ligands. What governs the stoichiometry and extractability of the complex

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Molecular dynamics simulations on europium nitrate complexes with neutral organophosphorus ligands. What governs the stoichiometry and extractability of the complex