Ram Devanathan

Oxygen Reduction Reaction and Defect Chemistry of LaFeO3 (010) Surfaces

Lead Institution

University of Florida

Principal Investigator

Susan Sinnott

Project type

Large-Scale EMSL Research

LaFeO3 is the base material of La(1-x)SrxCoyFe(1-y)O3, which is a potential candidate for solid oxide fuel cell cathode. The proposed work aims to investigate the oxygen reduction reaction (ORR) on…

Proton Transport in Polymer Electrolyte Membranes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Capability Research

This multi-disciplinary theory program aims to develop, implement and apply new theoretical and computational methods to advance our understanding of proton transport in polymer membranes. The…

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…

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…

Volumetric Density of Alpha-recoil Tracks in Uranium Oxide by TEM

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Theva Thevuthasan

Considerable effort has been and is being expended to explore various avenues related to nuclear forensics, whether they are for environmental signatures, remediation, or proliferation detection and…

First-Principles Calculations of La(1-x)Sr(x)Fe(1-y)Co(y)O3 Solids and Surfaces (Summer Research Institute, PNNL Scope #16248)

Lead Institution

University of Florida

Principal Investigator

Susan Sinnott

Project type

Exploratory Research

The electronic structure of La(1-x)Sr(x)Fe(1-y)Co(y)O3 in the bulk and at the surface will be determined using density functional theory calculations in combination with thermodynamic calculations…

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,…

Absorption and Emission of Radiation in Materials

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Absorption of irradiation by a material can, for example, lead to changes of atomic and molecular configurations, and induce charged states in the form of defects or molecular rearrangements. Such…

Probing the Mesoscale Structure at Complex Electrode-Electrolyte Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

Molecular interactions at electrode-electrolyte interface are pivotal to the modern energy storage/conversion and microelectronic devices. However, our predictive understanding about the impact of…

Modeling of polymer membrane nanostructure and its effect on proton and small molecule transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Polymer electrolyte membrane fuel cells are a crucial part of the hydrogen economy. A barrier to their commercial viability is the lack of fundamental molecular-level understanding of membrane…

Nuclear Processing
Science Initiative

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

The Nuclear Process Science Initiative (NPSI) is an internal, Laboratory Directed Research and Development (LDRD) program investment in support of the nuclear science and technology research…

Computer Simulation of Defects and Interfaces in Nuclear Fuel Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Exploratory Research

The objective of this proposal is to simulate the synergistic effects of radiation damage, elevated temperature and stress on microstructural evolution and fission gas bubble evolution in nuclear…

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…

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…

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…

Understanding the influence of radiation exposure on ceria nanoparticle surface chemistry

Lead Institution

University of Central Florida

Principal Investigator

Sudipta Seal

Project type

Large-Scale EMSL Research

Primary focus of this work is to study the effect of radiation exposure on the surface chemistry of cerium oxide. High quality, single and polycrystalline thin films of ceria will be synthesized…

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

Capability 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…

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…

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…

Charge Transfer, Transport, and Reactivity in Complex Molecular Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Proton transport in polymer electrolyte membranes (PEMs) for fuel cells is of fundamental scientific interest and holds practical importance, because of the efficient conversion of fuel chemical…

Multiscale Modeling of Radiation Effects in Novel Nuclear Waste Forms

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

The safe immobilization of high-level nuclear waste is one of the major challenges facing humanity today. This multi-scale computational effort aims to obtain a fundamental understanding of…

Projects