Computational actinide chemistry: Are we there yet?

Aug 21, 2007
Klaui Ligand
Researchers are identifying molecules such as the so-called Klaui ligand that can effectively extract uranium and other actinides from their natural environment. Credit: Pacific Northwest National Laboratory

Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first principle theory. Computational actinide chemistry may bring that goal closer to achievement.

PNNL scientist Jun Li will provide an overview of developments in computational actinide chemistry at the national meeting of the American Chemical Society.

Progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry.

“These discoveries will have deep impact for heavy-element science and will greatly improve the fundamental understanding of actinides essential to develop advanced nuclear energy systems, atomic weapons and environmental remediation technologies,” Li said. Li’s presentation will focus on applications of relativistic ab initio and density functional theory (DFT) methodologies to actinide complexes. Special emphasis will be given to applications of DFT methods to the geometries, electronic structures, spectroscopy and excited-state properties of various actinide compounds, from small actinide-containing molecules to large organoactinide systems.

Researchers are identifying molecules such as the so-called Klaui ligand that can effectively extract uranium and other actinides from their natural environment.

Source: Pacific Northwest National Laboratory

Explore further: Liquid helium offers a fascinating new way to make charged molecules

add to favorites email to friend print save as pdf

Related Stories

Using equations to mine nuclear energy resources

Oct 23, 2012

Rising energy demands and environmental concerns have intensified the search for valuable energy resources. As myriad public and private entities pursue increased efficiency, reliable renewable energy or ...

What, oh, what are those actinides doing?

Aug 20, 2007

Researchers at Pacific Northwest National Laboratory are uniting theory, computation and experiment to discover exactly how heavy elements, such as uranium and technetium, interact in their environment.

Recommended for you

Amino acids key to new gold leaching process

Oct 24, 2014

Curtin University scientists have developed a gold and copper extraction process using an amino acid–hydrogen peroxide system, which could provide an environmentally friendly and cheaper alternative to ...

Researchers create designer 'barrel' proteins

Oct 23, 2014

Proteins are long linear molecules that fold up to form well-defined 3D shapes. These 3D molecular architectures are essential for biological functions such as the elasticity of skin, the digestion of food, ...

User comments : 0