Fei Gao | Environmental Molecular Sciences Laboratory

Computatioanl Study on Interactions of Heavy-Elements with Biologically Important Ligands

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Actinides have lead to increased environmental contamination and public health concern due to their introduction into groundwater and natural environments via various human activities. In order to…

Defects, Defect Processes and Ion-Solid Interactions in Ceramics

Lead Institution

University of Tennessee

Principal Investigator

William Weber

Project type

Capability Research

This research will develop a fundamental understanding of the defects, complex dynamic defect processes, and ion-solid interactions in SiC, GaN, ZrSiO4, Gd2TiO7, SrTiO3, and other crystalline…

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of…

Defect Processes, Phase Transformations, and Nanoscale Phenomena in Complex Ceramics

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Exploratory Research

This project aims to provide computational insights into defect processes, hydrogen and helium interactions, and phase transformations in a number of oxides and wide band-gap semiconductors. The…

(gc2392)Immobilization of Radionuclides in Oxides

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the immobilization of radionuclides in oxides, both crystalline and amorphous. The principal questions that will be addressed are: …

Experimental Validation of Multiscale Modeling Approach to Materials Discovery for Radiation Detection Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Henager

Project type

Large-Scale EMSL Research

In the field of crystal growth modeling, it is not currently possible to specify the atomistic accuracy at the continuum scale in a rigorous manner [1]. Continuum scale models of growth are robust,…

Determining Mechanisms of Nonlinear Photo Response and Transport Properties in Scintillating Materials

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

Yanwen Zhang

The objective of this proposed work is to develop fundamental understanding on photo response and charge carrier transport properties in advanced scintillating materials: (1) light output as a…

Modeling charge transport and interfacial chemistry at the nanoscale

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Understanding charge transfer, charge transport and molecular transport in nanomaterials and interfaces in solids (such as grain boundaries, interfaces in multilayer materials, and hydrophilic…

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

As computational capabilities increase, the use of first principles based methodologies allows the investigation of even more complex behavior (than has been studied before) associated with catalysis…

Evolution of Defects and Interfaces in Ceramics under Irradiation

Lead Institution

University of Tennessee

Principal Investigator

William Weber

Project type

Large-Scale EMSL Research

The proposed work is to develop atomic-level understanding of the production and evolution of defects and interfaces in ceramics under ion and electron irradiation. Research will also focus on the…

Computer Simulation of Radiation Effects in Zircon

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Exploratory Research

Zircon is an extremely durable mineral proposed as a crystalline host for the disposal of high actinide waste forms. In order to minimize the release of actinides to the environment, it is essential…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Renee Van Ginhoven

Project type

Exploratory Research

The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and…

Development of Self-Healing Materials through Rational Design of Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Exploratory Research

This research proposal aims to integrate experimental and modeling efforts to advance the fundamental science of interfaces, such as nanoparticle surfaces, to understand the process of self-healing…

Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials: Advanced Materials and Scintillation Mechanisms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Renee Van Ginhoven

Project type

Exploratory Research

The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and…

Interactions between Functionalized Graphene and Electrochemically Active Materials in Advanced Energy Storage System

Lead Institution

University of Arkansas, Fayetteville

Principal Investigator

Jie Xiao

Project type

Large-Scale EMSL Research

The overall goal of this project is to understand the roles of functionalized graphene in energy storage systems spanning from Li-ion, Li-S to Li-air batteries. Specifically, the morphology of…

Rational Design of Ceramic Interfaces for Environmental Technologies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

The aim of this research proposal is to advance the fundamental science needed to safely immobilize nuclear waste in durable ceramic matrices. Crystalline ceramics, including polyphase materials,…

Projects