U.S. Department of Energy Office of Biological and Environmental Research

BER Research Highlights

Improved Approach for Modeling Pu Behavior in the Environment
Published: August 10, 2012
Posted: October 18, 2012

The presence of plutonium (Pu) in the environment due to anthropogenic activity remains a serious problem. Predicting Pu transport and fate requires an understanding of biogeochemical processes that are particularly complicated in the case of Pu. Detailed Pu characterization is difficult because its very low environmental concentrations make most experimental approaches difficult to use. Extrapolation from higher Pu concentration studies in the laboratory are subject to concentration-related artifacts. Researchers at Lawrence Livermore National Laboratory recently explored an alternate course of ab initio simulations to study aqueous actinide ions. They tested a number of approaches to simulate the highly insoluble species Pu (IV), using a comparison of ab initio electronic structure methods applied to a benchmark case under environmentally relevant concentrations and neutral pH. They proposed the use of the extension of density functional theory that explicitly includes onsite interactions as a method to improve the calculation. The application of this method combined with additional derived parameters was proposed as an overall approach for largescale dynamical simulations of Pu (IV) chemistry.

Reference: Huang, P., M. Zavarin, and A. B. Kersting. 2012. "Ab initio Structure and Energetics of Pu(OH)4 and Pu(OH)4(H2O)n Clusters: Comparison Between Density Functional and Multi-Reference Theories," Chemical Physics Letters 543, 193–98. (Reference link)

Contact: Arthur Katz, SC-23.2, (301) 903-4932
Topic Areas:

  • Research Area: Subsurface Biogeochemical Research

Division: SC-23.1 Climate and Environmental Sciences Division, BER


BER supports basic research and scientific user facilities to advance DOE missions in energy and environment. More about BER

Recent Highlights

Aug 24, 2019
New Approach for Studying How Microbes Influence Their Environment
A diverse group of scientists suggests a common framework and targeting of known microbial processes [more...]

Aug 08, 2019
Nutrient-Hungry Peatland Microbes Reduce Carbon Loss Under Warmer Conditions
Enzyme production in peatlands reduces carbon lost to respiration under future high temperatures. [more...]

Aug 05, 2019
Amazon Forest Response to CO2 Fertilization Dependent on Plant Phosphorus Acquisition
AmazonFACE Model Intercomparison. The Science Plant growth is dependent on the availabi [more...]

Jul 29, 2019
A Slippery Slope: Soil Carbon Destabilization
Carbon gain or loss depends on the balance between competing biological, chemical, and physical reac [more...]

Jul 15, 2019
Field Evaluation of Gas Analyzers for Measuring Ecosystem Fluxes
How gas analyzer type and correction method impact measured fluxes. The Science A side- [more...]

List all highlights (possible long download time)