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DOE OSTI2023

Fuel cell and electrolyzer hotbox module using conductive zirconia stacks

Modular pressurized hotbox for use and substitution in a variety of pressurized electrochemical applications to include reversible solid oxide electrolyzer and fuel cells, energy storage systems, renewable fuel production, solid-state hydrogen pumping and liquefaction, and oxygen transport membranes. This is enabled by mixed electronic and ionic conducting compositions of vanadia-yttria and vanadia-calcia stabilized zirconia and a dry powder method of manufacture for ceramic core stacks.

McLarty, Dustin↗

DOE OSTI2022

Low-Pressure Electrochemical Synthesis of Complex High-Pressure Superconducting Superhydrides

There is great current interest in multicomponent superhydrides due to their unique quantum properties under pressure. A remarkable example is the ternary superhydride Li 2 MgH 16 computationally identified to have an unprecedented high superconducting critical temperature T c of ~470 K at 250 GPa. However, the very high synthesis pressures required remains a significant hurdle for detailed study and potential applications. In this Letter, we evaluate the feasibility of synthesizing ternary Li-Mg superhydrides by the recently proposed pressure-potential (P 2 ) method that uniquely combines electrochemistry and applied pressure to control synthesis and stability. Furthermore, the results indicate that it is possible to synthesize Li-Mg superhydrides at modest pressures by applying suitable electrode potentials. Using pressure alone, no Li-Mg ternary hydrides are predicted to be thermodynamically stable, but in the presence of electrode potentials, both Li 2 MgH 16 and Li 4 MgH 24 can be stabilized at modest pressures. Three polymorphs are predicted as ground states of Li 2 MgH 16 below 300 GPa, with transitions at 33 and 160 GPa. The highest pressure phase is superconducting, while the two at lower pressures are not. Our findings point out the potentially important role of the P 2 method in controlling phase stability of complex multicomponent superhydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Formation of As–As Interlayer Bonding in the cT Phase of EuFe{sub 2}As{sub 2} and CeFeAsO Under Pressure from First Principle

The electronic band structure and structural phase stability of EuFe{sub 2}As{sub 2} and CeFeAsO compounds were studied using the full-potential linearized augmented plane wave (FP-LAPW) method implemented using WIEN2k. To calculate the structural stability and phase transition of these compounds, the total energies have been computed as a function of reduced volumes and fitted with the Birch–Murnaghan equation. The calculated lattice parameters are found to be in agreement with the available experimental data. The present results show that EuFe{sub 2}As{sub 2} and CeFeAsO compounds undergo structural phase transition from body-centered tetragonal (BCT) into collapsed tetragonal (cT) and tetragonal (T) into cT phase under pressure. The calculated phase transition pressures are in agreement with recent experimental data. The calculated valence charge density of collapsed tetragonal phase reveals that As–As interactions found to be stronger under pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

An Accurate SUPG-stabilized Continuous Galerkin Discretization for Anisotropic Heat Flux in Magnetic Confinement Fusion

We present a novel spatial discretization for the anisotropic heat conduction equation, aimed at improved accuracy at the high levels of anisotropy seen in a magnetized plasma, for example, for magnetic confinement fusion. The new discretization is based on a mixed formulation, introducing a form of the directional derivative along the magnetic field as an auxiliary variable and discretizing both the temperature and auxiliary fields in a continuous Galerkin (CG) space. Both the temperature and auxiliary variable equations are stabilized using the streamline upwind Petrov–Galerkin (SUPG) method, ensuring a better representation of the directional derivatives and therefore an overall more accurate solution. This approach can be seen as the CG-based version of our previous work (Wimmer, Southworth, Gregory, Tang, 2024), where we considered a mixed discontinuous Galerkin (DG) spatial discretization including DG-upwind stabilization. We prove consistency of the novel discretization, and demonstrate its improved accuracy over existing CG-based methods in test cases relevant to magnetic confinement fusion. This includes a long-run tokamak equilibrium sustainment scenario, demonstrating a 35% and 32% spurious heat loss for existing primal and mixed CG-based formulations versus 4% for our novel SUPG-stabilized discretization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

A higher-order Lagrangian discontinuous Galerkin hydrodynamic method for solid dynamics

We present a new multidimensional high-order Lagrangian discontinuous Galerkin (DG) hydrodynamic method that supports hypoelastic and hyperelastic strength models for simulating solid dynamics with higher-order elements. We also present new one-dimensional test problems that have an analytic solution corresponding to a hyperelastic–plastic wave. A modal DG approach is used to evolve fields relevant to conservation laws. These fields are approximated high-order Taylor series polynomials. The stress fields are represented using nodal quantities. The constitutive models used to calculate the deviatoric stress are either a hypoelastic–plastic, infinitesimal strain hyperelastic–plastic, or finite strain hyperelastic–plastic model. These constitutive models require new methods for calculating high-order polynomials for the velocity gradient and deformation gradient in an element. The plasticity associated with the strength model is determined using a radial return method to with a J 2 yield criterion and perfect plasticity. The temporal evolution of the governing equations is achieved with the total variation diminishing Runge–Kutta (TVD RK) time integration method. A diverse suite of 1D and 2D test problems are calculated. Here, the new 1D piston test problems, which have analytic solutions for each elastic–plastic model, are presented and calculated to demonstrate the stability and formal accuracy of the various models with the new Lagrangian DG method. 2D test problems are calculated to demonstrate the stability and robustness of the new Lagrangian DG method on multidimensional problems with high-order elements, which have faces that can bend.

42 ENGINEERING↗

DOE OSTI2015

Cementitious Barriers Partnership FY 2014 End-Year Report

A multi-disciplinary partnership of federal, academic, private sector, and international expertise has been formed to accomplish the project objective. In addition to the US DOE, the CBP partners are the Savannah River National Laboratory (SRNL), Vanderbilt University (VU), Energy Research Center of the Netherlands (ECN), and SIMCO Technologies, Inc. The Nuclear Regulatory Commission (NRC) is providing support under a Memorandum of Understanding. The National Institute of Standards and Technology (NIST) has provided research previously under an Interagency Agreement. Neither the NRC nor NIST are signatories to the CRADA. The CBP project is a multi-year effort focused on reducing the uncertainties of current methodologies for assessing cementitious barrier performance and increasing the consistency and transparency of the assessment process. The results of this project will enable improved risk-informed, performance-based decision-making and support several of the strategic initiatives in the DOE Office of Environmental Management Engineering & Technology Roadmap. Those strategic initiatives include 1) enhanced tank closure processes; 2) enhanced stabilization technologies; 3) advanced predictive capabilities; 4) enhanced remediation methods; 5) adapted technologies for site-specific and complex-wide D&D applications; 6) improved SNF storage, stabilization and disposal preparation; 7) enhanced storage, monitoring and stabilization systems; and 8) enhanced long-term performance evaluation and monitoring.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Ruthenium oxide nanostring clusters anchored Graphene oxide nanocomposites for high-performance supercapacitors application

Highlights: • GO-RuO{sub 2} nanocomposites were synthesized by simple hydrothermal method. • GO-RuO{sub 2} nanocomposites were characterized by XRD, SEM, TEM and EDS. • GO-RuO{sub 2} nanostring composite has shown a maximum specific capacitance of 859 Fg{sup −1} at the scan rate of 5 mVs{sup −1}. • GO-RuO{sub 2} nanostring composite electrode exhibits tremendous cyclic stability. - Abstract: Here, we report simple hydrothermal method for the preparation of Graphene oxide (GO) is embellished with nanostring clusters of ruthenium oxide (GO-RuO{sub 2}). The structure of the nanocomposite material was ascertained using X-ray diffraction (XRD), Raman spectroscopy, Scanning electron spectroscopy (SEM), Energy dispersive spectroscopy (EDS) and Transmission spectroscopy (TEM). The supercapacitor performance of the nanocomposites was investigated in acidic electrolyte, 1.0 M H{sub 2}SO{sub 4}, in a three-electrode setup. GO-RuO{sub 2} nanostring composite has shown a maximum specific capacitance of 859 Fg{sup −1} at the scan rate of 5 mVs{sup −1} using Cyclic voltammetry (CV) and by using Chronopotentiometry (CP) the specific capacitance towered up to 512 Fg{sup −1} at a current density of 2.5 Ag{sup −1}. Further, the material also possesses a high energy density of 246 Wh kg{sup -1}with a maximum power density of 1028 W kg{sup -1}. GO-RuO{sub 2} nanostring composite electrode exhibits tremendous cyclic stability with the specific capacitance retention of nearly 99% of the initial capacitance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

High-strength aluminum alloy coatings, deformation layers and methods of making the same

A high-strength aluminum alloy coating. The coating includes aluminum, 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the 9R phase, the fine grains, and the stacking faults. A method of making a high-strength aluminum alloy coating on a substrate. The method includes, depositing the constituents of an aluminum alloy on a substrate such that the deposit forms a high-strength aluminum alloy coating containing 9R phase, fine grains, nanotwins, and stacking faults. A high-strength deformation layer in and on a casting of an aluminum alloy containing 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the PR phase, the fine grains, and the stacking faults. A method of making a high-strength deformation layer in and on a casting of an aluminum alloy by deforming the alloy such that deformation layer contains 9R phase, fine grains, nanotwins, and stacking faults.

Zhang, Xinghang↗

DOE OSTI2023

High-strength aluminum alloy coatings, deformation layers and methods of making the same

Zhang, Xinghang↗

DOE OSTI2023

The Flux-Differencing Discontinuous Galerkin Method Applied to an Idealized Fully Compressible Nonhydrostatic Dry Atmosphere

Dynamical cores used to study the circulation of the atmosphere employ various numerical methods ranging from finite-volume, spectral element, global spectral, and hybrid methods. In this work, we explore the use of Flux-Differencing Discontinuous Galerkin (FDDG) methods to simulate a fully compressible dry atmosphere at various resolutions. We show that the method offers a judicious compromise between high-order accuracy and stability for large-eddy simulations and simulations of the atmospheric general circulation. In particular, filters, divergence damping, diffusion, hyperdiffusion, or sponge-layers are not required to ensure stability; only the numerical dissipation naturally afforded by FDDG is necessary. We apply the method to the simulation of dry convection in an atmospheric boundary layer and in a global atmospheric dynamical core in the standard benchmark of Held and Suarez

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Global stability of a diffusive and delayed virus infection model with general incidence function and adaptive immune response

In this paper, the dynamical behaviors for a five-dimensional virus infection model with diffusion and two delays which describes the interactions of antibody, cytotoxic T-lymphocyte (CTL) immune responses and a general incidence function are investigated. The reproduction numbers for virus infection, antibody immune response, CTL immune response, CTL immune competition and antibody immune competition, respectively, are calculated. By using the Lyapunov functionals and linearization methods, the threshold conditions on the global stability of the equilibria for infection-free, immune-free, antibody response, CTL response and antibody and CTL responses, respectively, are established if the space is assumed as homogeneous. When the space is inhomogeneous, the effects of diffusion, intracellular delay and production delay are obtained by the numerical simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

On the spatial stability of a liquid jet in the presence of vapor cavities

A dispersion equation describing the effect of temperature differences on the stability of three-dimensional cylindrical liquid jets in the presence of vapor cavities is presented by the use of linear stability analysis. The mathematical model and its solving method are verified by comparing them with the data in the literature, and then the effect of temperature differences between jet and surrounding gas on the spatial stability of liquid jet is investigated. Some conclusions can be drawn from the results of this investigation: (1) the temperature difference destabilizes the liquid jet when the jet liquid is cooler than the surrounding gas, (2) the smallest atomized droplet without taking into account the effect of temperature differences is significantly larger than that when the effect of temperature differences is taken into account, (3) the effect of temperature differences on the stability of liquid jet has little relationship with azimuthal wave modes, (4) cavitation destabilizes the liquid jet when the value of the bubble volume fraction is not greater than 0.1 (0 ≤ α ≤ 0.1), and the temperature difference can weaken this effect of cavitation on the stability of liquid jet, and (5) cavitation is responsible for generating smaller droplets, the effect of cavitation on the critical wave number with and without taking into account the effect of temperature differences is quite different, and temperature difference is likely to fully restrain the effect of cavitation on the critical wave number; however, cavitation is again responsible for generating smaller droplets despite the effect of temperature differences when the bubble volume fraction α = 0.1. These findings may explain some observations of practical atomizer performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Time-stretch microscopy based on time-wavelength sequence reconstruction from wideband incoherent source

Time-stretch microscopy has emerged as an ultrafast optical imaging concept offering the unprecedented combination of the imaging speed and sensitivity. However, dedicated wideband and coherence optical pulse source with high shot-to-shot stability has been mandated for time-wavelength mapping—the enabling process for ultrahigh speed wavelength-encoded image retrieval. From the practical point of view, exploiting methods to relax the stringent requirements (e.g., temporal stability and coherence) for the source of time-stretch microscopy is thus of great value. In this paper, we demonstrated time-stretch microscopy by reconstructing the time-wavelength mapping sequence from a wideband incoherent source. Utilizing the time-lens focusing mechanism mediated by a narrow-band pulse source, this approach allows generation of a wideband incoherent source, with the spectral efficiency enhanced by a factor of 18. As a proof-of-principle demonstration, time-stretch imaging with the scan rate as high as MHz and diffraction-limited resolution is achieved based on the wideband incoherent source. We note that the concept of time-wavelength sequence reconstruction from wideband incoherent source can also be generalized to any high-speed optical real-time measurements, where wavelength is acted as the information carrier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Multi-Objective PMU Allocation for Resilient Power System Monitoring

Phasor measurement units (PMUs) enable better system monitoring and security enhancement in smart grids. In order to enhance power system resilience against outages and blackouts caused by extreme weather events or man-made attacks, it remains a major challenge to determine the optimal number and location of PMUs. In this paper, a multi-objective resilient PMU placement (MORPP) problem is formulated, and solved by a modified Teaching-Learning-Based optimization (MO-TLBO) algorithm. Three objectives are considered in the MORPP problem, minimizing the number of PMUs, maximizing the system observability, and minimizing the voltage stability index. The effectiveness of the proposed method is validated through testing on IEEE 14-bus, 30-bus, and 118-bus test systems. The advantage of the MO-TLBO-based MORPP is demonstrated through the comparison with other methods in the literature, in terms of iteration number, optimality and time of convergence.

Multi-Objective Optimization↗

DOE OSTI2013

Introduction of biotin or folic acid into polypyrrole magnetite core-shell nanoparticles

In order to contribute to the trend in contemporary research to develop magnetic core shell nanoparticles with better properties (reduced toxicity, high colloidal and chemical stability, wide scope of application) in straightforward and reproducible methods new core shell magnetic nanoparticles were developed based on polypyrrole shells functionalized with biotin and folic acid. Magnetite nanoparticles stabilized by sebacic acid were used as magnetic cores. The morphology of magnetite was determined by transmission electron microscopy TEM, while the chemical structure investigated by FT-IR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Advanced Insulation for High Performance Cost-Effective Wall, Roof, and Foundation Systems Final Report

The objective of this project was to explore and potentially develop high performing insulation with increased R/inch and low impact on climate change that would help design highly insulating building envelope systems with more durable performance and lower overall system cost than envelopes with equivalent performance made with materials available today. The proposed technical approach relied on insulation foams with nanoscale pores (about 100 nm in size) in which heat transfer will be decreased. Through the development of new foaming methods, of new polymer formulations and new analytical techniques, and by advancing the understanding of how cells nucleate, expand and stabilize at the nanoscale, Dow successfully invented and developed methods to produce foams with 100 nm cells and 80% porosity by batch foaming at the laboratory scale. Measurements of the gas conductivity on small nanofoam specimen confirmed quantitatively the benefit of nanoscale cells (Knudsen effect) to increase insulation value, which was the key technical hypotheses of the program. In order to bring this technology closer to a viable semi-continuous/continuous process, the project team modified an existing continuous extrusion foaming process as well as designed and built a custom system to produce 6" x 6" foam panels. Dow demonstrated for the first time that nanofoams can be produced in a both processes. However, due to technical delays, foam characteristics achieved so far fall short of the 100 nm target set for optimal insulation foams. In parallel with the technology development, effort was directed to the determination of most promising applications for nanocellular insulation foam. Voice of Customer (VOC) exercise confirmed that demand for high-R value product will rise due to building code increased requirements in the near future, but that acceptance for novel products by building industry may be slow. Partnerships with green builders, initial launches in smaller markets (e.g. EIFS), and efforts to drive cost down will help acceptance in residential and commercial retrofit and new construction.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Preparation and atomic force microscopy of CTAB stabilized polythiophene nanoparticles thin film

Polythiophene nanoparticles were synthesized by iron catalyzed oxidative polymerization method. Polythiophene formation was detected by UV-Visible spectroscopy with λmax 375nm. Thin films of CTAB stabilized polythiophene nanoparticles was deposited on n-type silicon wafer by spin coating technique at 3000rpm in three cycles. Thickness of the thin films was computed as 300-350nm by ellipsometry. Atomic force micrscopyrevealws the particle size of polymeric nanoparticles in the range of 30nm to 100nm. Roughness of thinfilm was also analyzed from the atomic force microscopy data by Picoimage software. The observed RMS value lies in the range of 6 nm to 12 nm.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

Using a variety of density functional theory (DFT) methods, we present a systematic computational screening effort to analyze the chemical and radiation stability for a large number of anions and cations that constitute room-temperature ionic liquids (RTILs). We compute various electronic properties such as the HOMO–LUMO gap, the ionization potential, and the electron affinities for a large library of ions (42 cations and 42 anions). The theoretical analysis provides the most comprehensive characterization of the chemical and radiation stability of individual ions in RTILs to date. Our calculations reveal that cation stability is closely related to constituent alkyl chain length and branching, whereas the anion stability is mostly dictated by ion size and electronegativity. Furthermore, these calculations show that the ωB97XD functional is the most internally consistent for predicting the chemical and radiation stability. In conclusion, these calculations establish a chemical stability database and a theoretical procedure for further experimental and computational studies of RTILs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗