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Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations
Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.
Discrete dislocation dynamics simulations of dislocation-θ′ precipitate interaction in Al-Cu alloys
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Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)
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Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations
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Ionic self-diffusion of Na[subscript 2]O-Al[subscript 2]O[subscript 3]-SiO[subscript 2] glasses from molecular dynamics simulations
Abstract not provided
Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials
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Molecular dynamics simulation of helium cluster diffusion and bubble formation in bulk tungsten
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Deformation processes in polycrystalline Zr by molecular dynamics simulations
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