Computational Chemistry and Molecular Modelling
A. Clark Group
Developing classical potentials for heavy elements
There are significant obstacles to multi-scale computational approaches in nuclear science. Notable is the absence of classical potentials that describe the atomic interactions of f-elements, and are required in order to perform classical simulations at the mesoscale. Within this theme the entire potential energy surface must be studied, including high-energy regimes. This requires knowledge of the electronic response of f-elements and mapping it to a classical description, imparting new physics to currently existing paradigms.
In the Clark group we are developing interatomic potentials for f-elements using the force matching algorithm, which utilizes an extensive knowledge of the wave function and wave function response.
These potentials are being generated so that we can study study f-element separation, in addition to f-element bearing materials under extreme environments in the near future.
To help us fit these potentials we have initiated the WSU - Computational Actinide Science Database (CANS - www.cans.wsu.edu) where computational chemists and materials scientists can upload thier simulation data to be added to the fitting database. This website also provides a forum for the discussion of condensed and gas phase actinide chemistry.
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).