College of Sciences

Chemistry Department

Computational Chemistry and Molecular Modelling

A. Clark Group

 

Structure and bonding in mineralogical systems (see a poster)

The f-elements exhibit rich structural diversity, chemical reactivities, and electronic properties. We want to understand the role of f-electrons in chemical bonding and how this influences the physical properties of discreet f-element complexes, as well as f-element bearing materials. Density functional theory and wave function analyses are tools used to garner predictive capability, characterizing bonding and thermodynamic properties.

We are also interested in using ab-initio methods to systematically fit interatomic potentials for f-elements, enabling us to perform statistical simulations of f-element bearing materials.

Example 1:

U(VI) silicate

•U(VI) silicates form in spent nuclear fuel (SNF) under oxidizing conditions; they may or may not have the ability to act as a secondary barrier for migration of radioactive material. Long-term predictions regarding the containment of SNF require precise information about the binding ability of aqueous contaminants to U(VI) silicates.

•U(VI) silicates can also be thought of as templates for the design of Ac based magnetic materials.

We are using DFT and statistical methods to examine the aqueous surface chemistry of U(VI) minerals and understant thier potential materials properties.

 

Example 2:

zircon zircontrimer

•Minerals are potential storage matrices for fission products as they are durable over long time scales and are resistant to radiative damage.
• Bonding within the silicate matrix, as well as between the silicate and the actinide, ultimately governs diffusion of Ac metals through the matrix, the thermodynamic stability of Ac doped silicates under environmental conditions including site vacancies and external stresses.
•We use cluster models in DFT to approximate the zircon lattice structure and understand the bonding within these matrices.

 

Recent News!

 

4/08: Aurora recieves Young Faculty Performance Award from College of Sciences.

4/08: Undergraduate research Brandon Kvamme presents his work at the WSU COS undergrad poster session. Good Job Brandon!

4/08: Murdock Partners in Science Grant proposal is funded to allow local High School Teacher MaryAnn Thornton to work in the lab for the next two summers.

1/15/08: Grad. Natalia Zhackarova joins the group. Welcome Natalia!

1/15/08: Undergrad. Stephanie Westcott joins the group for Chem 499. Welcome Stephanie!

8/15/07: Post-doc Matthew Wander starts fresh from his Ph.D. at SUNY Stonybrook. Welcome Matthew!

8/15/07:Post-doc Changyong Qin obtains a faculty position at Vassar College. You will be missed CY!

8/07: Aurora presents invited talk at Boston ACS Meeting "The role of surface charge density in Ln(III) and An(IV)-(VI) hydration"

7-8/07: Dr. Adriana Dinescu (INL) works for the summer on hydration properties of Ce(III).

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