Dynamic dissolution of Cm ions incorporated at the calcite-water interface: an molecular dynamics simulation study.

The stability of actinide-mineral solid solution in a water environment is critical for assessing the safety of nuclear-waste geological repositories and studying actinide migration in natural systems. However, the dissolution behavior of actinide ions incorporated at the mineral-water interface is still unclear at the atomic level. Herein, we present metadynamics simulations of the reaction pathways, thermodynamics and kinetics of trivalent curium ions (Cm) dissolving from calcite surfaces.

Mechanism of the Visible-Light-Promoted C(sp)-H Oxidation via Uranyl Photocatalysis.

Uranyl cation, as an emerging photocatalyst, has been successfully applied to synthetic chemistry in recent years and displayed remarkable catalytic ability under visible light. However, the molecular-level reaction mechanisms of uranyl photocatalysis are unclear. Here, we explore the mechanism of the stepwise benzylic C-H oxygenation of typical alkyl-substituted aromatics (i.

Superoxide radical generator based on triphenylamine-based supramolecular organic framework for green light photocatalysis.

Supramolecular organic frameworks (SOFs) mostly require high-energy purple or blue light for photocatalytic reactions, while highly abundant and low-energy light systems have rarely been explored. Therefore, it is necessary to construct 2D SOFs for low-energy light-induced photocatalysis. This study describes the design and synthesis of a water-soluble two-dimensional (2D) supramolecular organic framework (TP-SOF) using the host-guest interaction between a triphenylamine derivative (TP-3Py) and cucurbit[8]uril (CB[8]).

Theoretical insights into the coordination structures, stabilities and electronic spectra of Cm species at the gibbsite-water interface: A computational study combing ab initio molecular dynamics and wave function theory.

The information of structure and stability of actinide species is key to understand the sorption mechanism of actinides at mineral-water interface. Such information is approximately derived from experimental spectroscopic measurements and needs to be accurately obtained by a direct atomic-scale modelling. Herein, systematic first-principles calculations and ab initio molecular dynamics (AIMD) simulations are carried out to study the coordination structures and absorption energies of Cm(III) surface complexes at gibbsite-water interface.