(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides
EMSL Project ID
1816
Abstract
This proposal represents five separate DOE-funded projects that share a common interest in the electronic structure of actinide containing systems. Such systems are critical to DOE's environmental management mission. By combining to form this single proposal, we aim to use the resources of the MSCF most efficiently, and to leverage available software and common research efforts. The High Performance Computing and Communications (HPCC) grand challenge project funded by DOE OCTR/MICS (Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides, RJ Harrison, PNNL, PI) is a multi-laboratory, multi-university, collaboration in its first of three years of funding. Grand-challenge applications and the development of relativistically-correct software for parallel computers are emphasized in the project. There are two DOE Environmental Management Science Program (EMSP) projects (Architectural Design Criteria for f-Block Metal Sequestering Agents, B. Hay, PNNL PI; Chemical Speciation of Strontium, Americium, and Curium in High-Level Waste: Predictive Modeling of Phase Partitioning During Tank Processing, A. Felmy, PNNL, PI). These projects require extensive, high-accuracy calculations to determine structural, spectroscopic and thermochemical data. Activities at Los Alamos, in collaboration with B. Bursten, Ohio State University, are supported as part of an LDRD project (Competency Development Thrust in Actinide Molecular Science, D. Clark, LANL, PI), which is in its second year of a projected five years of funding. Finally, this proposal will also provide computational support for an existing DOE Basic Energy Sciences project in theoretical actinide chemistry (The Electronic Structure of Heavy Element Complexes, B. Bursten, Ohio State University, PI).
Project Details
Project type
Capability Research
Start Date
1998-05-31
End Date
2000-05-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members