Chun-Hung Wang

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Our goal is to use DFT approaches to investigate structural and dynamical properties of composite systems by partitioning the underlying elements of such complex systems into the components that are…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Exploring the Molecular Driving Forces for Lanthanide and Actinide Complexation and Partitioning to Mineral Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Large-Scale EMSL Research

In this project, we will use a combination of optical spectroscopy techniques (time-resolved fluorescence and sum-frequency generation) and computational methods (molecular dynamics, density…

Bio-Inspired Actinides Recognition for Separation Science

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

A critically important problem facing the US is the issue of spent nuclear fuel disposal. The grand challenge here lies in the design of an efficient fuel cycle. The development of chelating…

Exploring the Molecular Driving Forces for f-Element Complexation and Organization in Mixed Solvents at Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Special Science

This project will examine changes in the solvation of trivalent actinide (An3+) and lanthanide (Ln3+) cations in binary solvents during complexation with an emphasis on characterizing the speciation…

Projects

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Exploring the Molecular Driving Forces for Lanthanide and Actinide Complexation and Partitioning to Mineral Interfaces

Bio-Inspired Actinides Recognition for Separation Science

Exploring the Molecular Driving Forces for f-Element Complexation and Organization in Mixed Solvents at Interfaces