For the study of the heaviest elements of the periodic classification, molecular modeling approaches have shown their capacities to be a source of complementary information to experiments that can be carried out, such as those using EXAFS, HEXS or TLRFS ... However, for these elements, especially for actinides, their properties depend largely on their interactions with their environment. As such, a relevant modeling should explicitly take into account the effects of the medium (interaction with the nearest ligands and beyond, effects of temperature, ...). Our group develops and uses numerical tools based on quantum or classical models known as "<i>ab initio</i>", that is to say independent of any experimental input data to calibrate them, in order to better understand and better characterize the properties related to dynamic processes and those related to the electronic structure (UV-Vis spectroscopy, magnetism) of ions, molecules, or complexes containing radioelements in liquid medium.<br/><br/>In this presentation, we will discuss specifically the development of classical force fields, to investigate and revisit the behaviours of early tetravalent actinides, Th(IV), Pa(IV), U(IV), Np(IV), Pu(IV) and Bk(IV) in aqueous solution. Our objective is to probe the local structure and explore the trends along the early actinide series in the same bulk conditions with molecular dynamics (MD) simulations.

Quantum and classical approaches to probe the structural, dynamical and hydration properties of tetravalent actinide elements

255th National Meeting (2018)

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