Modeling Transition Metal and Actinide Chemistry

molecule structure

The research group of Professor Laura Gagliardi (Chemistry) uses quantum chemistry methods to study chemical systems containing transition metals and even heavier atoms like lanthanides and actinides. Gagliardi group projects that currently use MSI include: simulations of actinide chemistry in the gas phase; the understanding of uranyl nanoclusters; modeling of water-splitting catalysts in dye-sensitized solar cells; simulations of carbon capture in metallorganic frameworks; and prediction of novel metal-metal multiply bounded compounds that can be employed in CO2 activation.

An article relating to this research appeared in the Journal of the American Chemical Society in June 2012 (“Differentiating Between Trivalent Lanthanides and Actinides,” MJ Polinski, DJ Grant, S Wang, EV Alekseev, JN Cross, EM Villa, W Depmeier, L Gagliardi, and TE Albrecht-Schmitt, JACS, 134:10682, DOI:10.1021/ja303804r (2012)). MSI resources were used for various kinds of electronic-structure calculations for this paper.

MSI also maintains some computational hardware for the Gagliardi group. They needed high-memory nodes for their work in quantum chemical method development. Multiconfigurational methods can require more than 50 GB of memory per node. To meet this need, MSI installed additional high-memory nodes, purchased with the Gagliardi group’s research funds, on Itasca and integrated them with the existing software and scheduling infrastructure. MSI maintains this additional hardware along with the rest of Itasca’s infrastructure.

Professor Gagliardi is a member of the Chemical Theory Center group in the Department of Chemistry. Another exciting development is the awarding, in Fall 2012, of a grant from the Department of Energy to create the Nanoporous Materials Genome Center (NMGC). Professor Gagliardi is the Director of this Center. The NMCG studies metal-organic frameworks (MOFs), a novel class of materials used in many energy-relevant processes. The goal of the Center is to develop state-of-the-art molecular- and material-simulation tools that will be used to characterize and predict the performance of millions of as-yet-unsynthesized materials. The NMGC will also provide a repository of experimental structures and associated properties that can be used by other researchers. The Center anticipates heavy use of MSI resources for the calculations necessary for this work.

Description of image: Depiction of the (a) three-dimensional framework and (b) sheet topology of Ln[B4O6(OH)2Cl] (Ln = La–Nd; Pu). The lanthanide and plutonium metal centers are depicted by the blue spheres, chlorine is depicted by the purple spheres, BO4 tetrahedra as light green unit, and BO3 triangles as dark green units.

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