A5034533424- Nuclear materials and radiation effects
- Nuclear Materials and Properties
- Ion-surface interactions and analysis
- Geological and Geochemical Analysis
- Glass properties and applications
- Radioactive element chemistry and processing
- Semiconductor materials and devices
- Silicon Carbide Semiconductor Technologies
- Advanced ceramic materials synthesis
- Fusion materials and technologies
- Advanced Condensed Matter Physics
- Nuclear reactor physics and engineering
- Fuel Cells and Related Materials
- High-pressure geophysics and materials
- Machine Learning in Materials Science
- Metallic Glasses and Amorphous Alloys
- Electronic and Structural Properties of Oxides
- Integrated Circuits and Semiconductor Failure Analysis
- Advanced Battery Technologies Research
- Advancements in Solid Oxide Fuel Cells
- Hydrogen embrittlement and corrosion behaviors in metals
- High Entropy Alloys Studies
- Metallurgy and Material Forming
- High Temperature Alloys and Creep
- Microstructure and Mechanical Properties of Steels
Pacific Northwest National Laboratory
2016-2025
SRM Institute of Science and Technology
2024
Oak Ridge National Laboratory
1997-2021
Richland College
2007-2020
Battelle
1998-2019
John Wiley & Sons (United States)
2018-2019
Hudson Institute
2018-2019
New York University Press
2018
MicroVision (United States)
2018
University of Houston
2017
Proton exchange membranes (PEMs) that operate at temperatures above 120 °C are needed to avoid catalyst poisoning, enhance electrochemical reactions, simplify the design and reduce cost of fuel cells. This review summarizes developments in PEMs over last five years. In order new for elevated temperature operation, one must understand chemistry, morphology dynamics protons water molecules existing membranes. The integration experiment with modelling simulation can shed light on hierarchical...
Molecular dynamics simulations using a modified Tersoff potential have been used to study the primary damage state and statistics of defect production in displacement cascades 3C-SiC. Recoils with energies from 0.25 50 keV simulated at 300 K. The results indicate that: (1) threshold energy surface is highly anisotropic; (2) dominant surviving defects are C interstitials vacancies; (3) efficiency decreases increasing recoil energy; (4) clusters much smaller more sparse compared those reported...
The effects of hydration level and temperature on the nanostructure an atomistic model a Nafion (DuPont) membrane vehicular transport hydronium ions water molecules were examined using classical molecular dynamics simulations. Through determination analysis structural dynamical parameters such as density, radial distribution functions, coordination numbers, mean square deviations, diffusion coefficients, we identify that play important role in modifying structure near sulfonate groups. In...
We used classical molecular dynamics simulation with the DREIDING force field to characterize changes in nanostructure of Nafion membrane brought about by systematically changing hydration level. calculated relative percentages free, weakly bound, and bound water hydrated membranes. At low levels, coordination hydronium ions multiple sulfonate groups prevents vehicular transport impedes structural protons through steric hindrance ions. Our results provide insights into are excellent...
We have performed a detailed and comprehensive analysis of the dynamics water molecules hydronium ions in hydrated Nafion using classical molecular simulations with DREIDING force field. In addition to calculating diffusion coefficients as function hydration level, we also determined mean residence time H(2)O H(3)O(+) first solvation shell SO(3)(-) groups. The coefficient increases increasing level is good agreement experiment. decreases membrane from 1 ns at low 75 ps highest studied. These...
Abstract Membranes made of stacked layers graphene oxide (GO) hold the tantalizing promise revolutionizing desalination and water filtration if selective transport molecules can be controlled. We present findings an integrated study that combines experiment molecular dynamics simulation intercalated between GO layers. simulated a range hydration levels from 1 wt.% to 23.3 water. The interlayer spacing increased upon 0.8 nm 1.1 nm. also synthesized membranes showed increase in layer about 0.7...
We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated continuous hydrogen-bonded network forms as the level is increased. quantitative has established (λ) between 5 6 H2O/SO3− threshold Nafion. also examined effect such on proton transport studying structural diffusion protons using quantum hopping method. The...
Abstract More than $270 billion is spent on combatting corrosion annually in the USA alone. As such, we present a machine-learning (ML) approach to down select corrosion-resistant alloys. Our focus non-traditional class of alloys called multi-principal element (MPEAs). Given vast search space due variety compositions and descriptors be considered, based upon existing data for MPEAs, demonstrate descriptor optimization predict resistance any given MPEA. ML model with predicts MPEA presence an...
Abstract We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of validation to accelerate alloy design. The advantages this approach are scalability, rapidity, reasonably accurate predictions. ML tools were implemented predict Young’s modulus refractory-based CCAs different models. Our results, experimental validation, suggest...
Defect properties and phase transition in UO(2) have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The generalized gradient approximation with empirical self-interaction correction, (GGA)+U, formalism has used to account for strong on-site Coulomb repulsion among localized U 5f electrons. Hubbard parameter U(eff), magnetic ordering, chemical potential heat of formation systematically examined. By choosing an appropriate U(eff) = 3.0 eV it is...
We review the state of modeling and simulation nuclear fuels with emphasis on most widely used fuel, UO2. The hierarchical scheme presented represents a science-based approach to by progressively passing information in several stages from electronic structure calculations continuum level simulations. Such an is essential overcome challenges posed radioactive materials handling, experimental limitations extreme conditions accident scenarios, small time distance scales fundamental processes....