Modeling of XAS EXAFS, XANES Properties

Many import chemical and separation processes in actinide systems are dictated by the solute-solvent structure and dynamics in water and other fluids that are under extremely nonideal conditions such as high concentrations, and high temperatures and pressures. However, 

We also highlight recent use of MD-XAFS with ab initio molecular dynamics (AIMD) simulations of U(IV) and U(V) actinide ions. This type of analysis has also been done by us for Cm(III) [118] and U(VI) [150]. The goals of the simulations were to shed light on the solvent-shell geometries and electronic structure of these ions and test the reliability of the aforementioned simulation schemes by comparing our data to available experimental data. 

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