Structure and Dynamics of the UO₂2+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study

Citations Over TimeTop 10% of 2009 papers

Abstract

A comprehensive theoretical investigation on the structure and dynamics of the UO(2)(2+) ion in aqueous solution using double-zeta HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Theta-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.

Related Papers

• → Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics(2023)33 cited
• → A Comparative Study of Two Different Force Fields on Structural and Thermodynamics Character of H1 Peptide via Molecular Dynamics Simulations(2010)38 cited
• → Development and Optimization of a New Force Field for Flexible Aluminosilicates, Enabling Fast Molecular Dynamics Simulations on Parallel Architectures(2012)28 cited
• → Secondary structure dependence of amyloid‐β(1–40) on simulation techniques and force field parameters(2021)24 cited
• → Molecular dynamics simulations of an apoliprotein A–I derived peptide in explicit water(2008)7 cited