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Workshop 2—Combining Experiments and Theory in f-Element Research

Wednesday, May 8, 2013 (all day)
Bldg. 440, Rm. A105/106

Organizers: Mark R. Antonio and Lynne Soderholm (Argonne National Laboratory)

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OVERVIEW

A combination of political, economic, and scientific factors is contributing to the current resurgence of interest in probing the fundamental behaviors of the f-elements. With a goal toward effective energy applications, lanthanide and actinide materials pose challenges to the scientific community in terms of a predictive understanding of their chemical and physical behaviors in a wide range of systems and under a wide variety of conditions. In combination with theory, synchrotron research is playing a key role in addressing these challenges. For example, the development of new reagents and processes as well as improvements to existing systems for the separation of lanthanides from each other, which are chemically very similar, and for separating lanthanides from actinides is just one area of active research that is being revolutionized by the availability of synchrotron radiation. The focus of this workshop will be on basic f-element science and its role in resolving strategic energy challenges. The workshop will pair discussions of new experimental approaches and technical applications with developments in theoretical modeling and computational simulations. The goal will be to socialize current issues with new opportunities afforded by the APS upgrade. Experimental results obtained at synchrotron radiation facilities, both national—with highlights of activities at the APS—and international will be discussed for a broad selection of f-element systems and a broad range of potential synchrotron techniques. Particular emphasis will be placed upon projecting the needs for the next generation of cutting edge experiments in areas as diverse as catalysis, magnetic and optical materials, phase stability in solid-state materials, hydrometallurgy, supramolecular and electroanalytical chemistry, and coordination chemistry research.

AGENDA

8:45 Welcome & Introductory Remarks
M. Antonio & L. Soderholm (Argonne National Laboratory)
9:00 Ross Ellis (Argonne National Laboratory)
Periodic Behavior of Lanthanide Coordination within Reverse Micelles (abstract)
9:40 Riccardo Spezia (CNRS, Université d'Evry, France)
A Combined Experimental/Theoretical Approach for Determination of Structural and
Dynamical Properties of Lanthanoid(III) and Actinoid(III) Ions in Water
(abstract)
10:20 Break
10:50 David Dixon (University of Alabama)
Computational Studies of Actinide Aggregation (abstract)
11:30 Valérie Vallet (Université Lille, France)
Revealing the Hydration of the Cm3+ Ion with Combined Techniques Involving EXAFS, HEXS, and Molecular Dynamics Simulations (abstract)
12:10 Lunch
1:50 Richard Martin (Los Alamos National Laboratory)
Covalency in the Actinides Probed with Ligand K-Edge X-ray Absorption Spectroscopy (abstract)
2:30 Corwin Booth (Lawrence Berkeley National Laboratory)
Multiconfigurational Nature of 5f Orbitals in Uranium and Plutonium and Their Intermetallic Compounds (abstract)
3:10 Break
3:40 Zhengwei Pan (University of Georgia)
New Eu2+-Activated (Alkaline Earth) Aluminate Nanoribbons (abstract)
4:20 John Freeland (APS, Argonne National Laboratory)
Understanding the Atomic Level Synthesis of Layered Oxide Thin Films (abstract)
5:00 Wrap Up

Updated 04/22/13