The 4f and 5f block elements exhibit interesting chemistries that open up a wide range of potential applications. Computational modeling of these elements in the condensed phase is largely impacted by time and length scales that need to be accessed. In this presentation, we will briefly summarize our recent contributions in the study of these elements in condensed phase: (i) the development of condensed phase lanthanide and actinide bases sets and companion pseudopotentials [1, 2] for ab initio molecular dynamics (AIMD); and (ii) an adaptive-learning algorithm that enables the location of multiple low-energy minima in high-dimensional spaces, and which allows us to resolve local structure in these highly dynamic environments [3]. As a first example we will report the computed of aqua-lanthanide pKa’s, that are notoriously difficult to measure [4]. In a second example, we show the ability of AIMD combined with data analytics, based on the Smooth Overlap of Atomic Positions (SOAP) descriptors, to distinguish structural fingerprints of actinides in molten salts [5].

Computational approaches to the study the structure and dynamics of heavy elements in condensed phase

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ACS Fall 2022

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