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At least 1,711 records · Page 95

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DOE OSTI2016

Photovoltaic Inverter Controllers Seeking AC Optimal Power Flow Solutions

This paper considers future distribution networks featuring inverter-interfaced photovoltaic (PV) systems, and addresses the synthesis of feedback controllers that seek real- and reactive-power inverter setpoints corresponding to AC optimal power flow (OPF) solutions. The objective is to bridge the temporal gap between long-term system optimization and real-time inverter control, and enable seamless PV-owner participation without compromising system efficiency and stability. The design of the controllers is grounded on a dual ..epsilon..-subgradient method, while semidefinite programming relaxations are advocated to bypass the non-convexity of AC OPF formulations. Global convergence of inverter output powers is analytically established for diminishing stepsize rules for cases where: i) computational limits dictate asynchronous updates of the controller signals, and ii) inverter reference inputs may be updated at a faster rate than the power-output settling time.

14 SOLAR ENERGY↗

DOE OSTI2025

Analysis of a Disturbance Event with Inverter-Based Resources Using EMT Simulations

Increasing penetration of inverter-based resources (IBRs) necessitates newer methods of planning and analysis of disturbances. The existing phasor-domain transient stability (TS) analysis may not capture the dynamics of IBRs during fault events. Here, in this paper, electromagnetic transient (EMT) simulations using high-fidelity detailed model of power grid and one of the affected photovoltaic (PV) plants during the Angeles Forest disturbance in 2018 are performed. In these simulations, the processes to develop EMT models of power grid from traditional phasor-domain TS data and PV plant from collected data are described. Thereafter, using these simulations, the response of the PV plant during the fault event in 2018 is replicated and a sensitivity analysis is performed. The sensitivity analysis consists of making changes to the components within the PV plant and in the power grid to evaluate the impact they have on the response observed by the PV plant during the fault event. This analysis provides an understanding of the components that impact the operation of a PV plant during fault events and provide guidance to system planners on the studies that need to be performed to maintain a reliable power grid as new IBR plants are integrated.

42 ENGINEERING↗

DOE OSTI2015

WE-D-204-03: A Six-Year Longitudinal Evaluation of the DICOM GSDF Conformance Stability of LCD Monitors

Purpose: The calibration of monitors in radiology is critical to ensure a standardized reading environment. If left unchecked, monitors initially calibrated to follow the DICOM Grayscale Standard Display Function (GSDF) can fall out of calibration. This work presents a quantitative evaluation of the stability of a cohort of monitors with similar deployment times and clinical utilization. Methods: Fifty-four liquid crystal display (LCD) monitors (NEC L200ME) were deployed for clinical use in 2009. At that time, a subset of eight of these monitors were used to generate a look-up table (LUT) using the open-source software pacsDisplay. The software was used to load the LUT to the graphics card of the computer in order to make the monitors compliant with the GSDF. The luminance response of the monitors was evaluated twice over six years, once in 2011 and again in 2015. Results: As expected, the maximum luminance of the monitors decreased over time, with an average reduction from 2009 of 35% in 2011, and 53% in 2015. The luminance ratio (maximum luminance divided by the minimum) also decreased, with the all of the decrease occurring in the first two years (average 20%). There was an overall increase in relative error compared with the DICOM GSDF from measurement to measurement, indicating that deviation from the GSDF increases with monitor luminance reduction. Along with changes in luminance, several other issues were identified during the testing, including non-uniformities, bad pixels, and missing calibration software. Conclusion: From the initial installation of these monitors, most of the degradation occurred during the first two years, highlighting the importance of routine clinical testing of displays. Following such quality assurance, displays could be either re-calibrated or replaced depending on different thresholds. In addition, other issues not related to luminance could be identified and corrected.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Influence of Sedimentation Length on the Convective Stability of a Colloidal Suspension

The convective stability of a colloidal suspension is studied in the case when the vertical dimension of the cavity is less than or comparable with the sedimentation length of nanoparticles. The analysis is carried out within the Boussinesq approximation on the basis of a modified model that takes into account the dependence of a thermodiffusion flow on the local value of impurity concentration. A new parameter of the problem is the ratio of the sedimentation length to the vertical dimension of the cavity. For a quiescent colloidal suspension, exact and approximate (in the case of small concentrations) solutions are obtained that describe the distributions of nanoparticles. A transformation is obtained that allows one to investigate the convective stability of a colloidal suspension stratified in the gravitational field by the Galerkin method with a set of simple trial functions. Instability boundaries and the characteristics of critical perturbations are determined. It is shown that, in the case of negative thermodiffusion, a decrease in the sedimentation length leads to a decrease in the convection threshold and the frequency of neutral oscillations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

TISCC: A Surface Code Compiler and Resource Estimator for Trapped-Ion Processors

We introduce the Trapped-Ion Surface Code Compiler (TISCC), a software tool that generates circuits for a universal set of surface code patch operations in terms of a native trapped-ion gate set. To accomplish this, TISCC manages an internal representation of a trapped-ion system where a repeating pattern of trapping zones and junctions is arranged in an arbitrarily large rectangular grid. Surface code operations are compiled by instantiating surface code patches on the grid and using methods to generate transversal operations over data qubits, rounds of error correction over stabilizer plaquettes, and/or lattice surgery operations between neighboring patches. Beyond the implementation of a basic surface code instruction set, TISCC contains corner movement functionality and a patch translation that is implemented using ion movement alone. Except in the latter case, all TISCC functionality is extensible to alternative grid-like hardware architectures. TISCC output has been verified using the Oak Ridge Quasi-Clifford Simulator (ORQCS).

LeBlond, Tyler↗

DOE OSTI2017

Recent Progress in Synthesis and Application of Low-Dimensional Silicon Based Anode Material for Lithium Ion Battery

Silicon is regarded as the next generation anode material for LIBs with its ultra-high theoretical capacity and abundance. Nevertheless, the severe capacity degradation resulting from the huge volume change and accumulative solid-electrolyte interphase (SEI) formation hinders the silicon based anode material for further practical applications. Hence, a variety of methods have been applied to enhance electrochemical performances in terms of the electrochemical stability and rate performance of the silicon anodes such as designing nanostructured Si, combining with carbonaceous material, exploring multifunctional polymer binders, and developing artificial SEI layers. Silicon anodes with low-dimensional structures (0D, 1D, and 2D), compared with bulky silicon anodes, are strongly believed to have several advanced characteristics including larger surface area, fast electron transfer, and shortened lithium diffusion pathway as well as better accommodation with volume changes, which leads to improved electrochemical behaviors. Finally, in this review, recent progress of silicon anode synthesis methodologies generating low-dimensional structures for lithium ion batteries (LIBs) applications is listed and discussed.

25 ENERGY STORAGE↗

DOE OSTI2024

ORNL-QCI/TISCC

LeBlond, Tyler↗

DOE OSTI2015

Structure-Reactivity Relationships in Multi-Component Transition Metal Oxide Catalysts FINAL Report

The focus of the project was on developing an atomic-level understanding of how transition metal oxide catalysts function. Over the course of several renewals the specific emphases shifted from understanding how local structure and oxidation state affect how molecules adsorb and react on the surfaces of binary oxide crystals to more complex systems where interactions between different transition metal oxide cations in an oxide catalyst can affect reactivity, and finally to the impact of cluster size on oxide stability and reactivity. Hallmarks of the work were the use of epitaxial growth methods to create surfaces relevant to catalysis yet tractable for fundamental surface science approaches, and the use of scanning tunneling microscopy to follow structural changes induced by reactions and to pinpoint adsorption sites. Key early findings included the identification of oxidation and reduction mechanisms on a tungsten oxide catalyst surface that determine the sites available for reaction, identification of C-O bond cleavage as the rate limiting step in alcohol dehydration reactions on the tungsten oxide surface, and demonstration that reduction does not change the favored reaction pathway but rather eases C-O bond cleavage and thus reduces the reaction barrier. Subsequently, a new reconstruction on the anatase phase of TiO 2 relevant to catalysis was discovered and shown to create sites with distinct reactivity compared to other TiO 2 surfaces. Building on this work on anatase, the mechanism by which TiO 2 enhances the reactivity of vanadium oxide layers was characterized and it was found that the TiO 2 substrate can force thin vanadia layers to adopt structures they would not ordinarily form in the bulk which in turn creates differences in reactivity between supported layers and bulk samples. From there, the work progressed to studying well-defined ternary oxides where synergistic effects between the two cations can induce catalytic properties not seen for the individual binary oxides and to the structure and properties of transition metal oxide clusters. For the latter, surprising results were found including the observation that small clusters can actually be orders of magnitude more difficult than bulk materials to oxidize and that even weak substrate interactions can dictate the structure and reactivity of the oxide clusters. It was shown that these results could be explained in terms of simple thermodynamic arguments that extend to materials beyond the Co oxide system studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Search for Lepton Number Violation in 136 Xe and 134 Xe Decay

The EXO-200/nEXO group at Stony Brook University led by Krishna Kumar searched for neutrinoless double beta decay of 134 Xe and 136 Xe via participation in the final phase of the EXO-200 experiment and calibration pre-R&D for the next generation nEXO concept. On EXO-200, we carried out an improved analysis in the search for 134 Xe using data from Phase-II running. On nEXO, we completed a paper on our first phase of measurements demonstrating the feasibility of using photoelectricity from a gold photocathode to produce controlled amounts of charged clusters in liquid xenon. This has set the stage to develop a new test stand to evaluate the stability of a gold photocathode in order to explore the sensitivity of this method to monitor long electron lifetimes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Upcycling Polyethylene Waste to Advanced Carbon Materials for Energy Storage Applications

Polyethylene is notoriously difficult to upcycle because it decomposes into light gases at approximately 350-400 °C which prevents processing it at higher temperatures to convert it into high-value carbon materials, such as graphene or graphite. We address this challenge by using an air-based, thermo-oxidation process, which heats polyethylene (PE) just below the decomposition point to initiate oxidation and cross-linking of PE alkyl chains. These molecular transformations allow PE to be further graphenized or graphitized at higher temperatures without decomposing. The PE-derived graphene has a specific surface area up to 1,800 m 2/g and Raman ID/IG ratio of 0.85, which enables it to be used as an electrode material for a symmetric supercapacitor with the 1 M H2SO4 electrolyte. The PE-derived graphene material has a comparable electrochemical capacitive performance, such as power density, specific capacitance, and long cycle stability, to the commercial state of art porous carbon electrode. The stabilized PE could also be converted into highly crystalline flake graphite via low-temperature catalytic graphitization. The PE-derived graphite is used for the lithium-ion battery anode, which showed comparable electrochemical battery performance, such as reversible rate performance and long-term cyclic stability, to the current use battery-grade graphite, thus providing a scalable method to upcycle PE plastic waste into high-value carbon material.

Gao, Yuan↗

DOE OSTI2025

Extended Gutzwiller Approximation for Nonlocal Electron-Electron and Electron-Boson Correlations (I): The Theory

Understanding electron-electron and electron-photon correlations is central to uncovering the fundamental mechanisms governing material properties, particularly in systems where strong interactions give rise to emergent phenomena such as superconductivity, magnetism, and polaritonic effects. These correlations play a pivotal role in cavity quantum materials, where hybridized light-matter states enable quantum control over electronic properties. However, capturing both local and nonlocal correlations in these systems presents a significant theoretical challenge. In this work, we extend the Gutzwiller wavefunction method to include nonlocal electron-photon and electron-electron interactions, providing a unified framework to study the intricate interplay between these effects. Our approach accurately captures the long-range correlations induced by photon exchange, enabling the exploration of exotic quantum phases and the effects of cavity coupling on electronic structure. By benchmarking the method across coupling regimes, we reveal the critical role of nonlocal correlations in stabilizing phases, such as superconducting and insulating states, that are inaccessible through local interactions alone. This generalized Gutzwiller framework offers a versatile tool for understanding and designing materials that harness the transformative potential of strong light-matter coupling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structural Characterization of Linker Shielding in ADC Site-Specific Conjugates

Background/Objectives: Antibody–Drug Conjugates (ADCs) have rapidly evolved from early, rudimentary conjugates to highly targeted and precisely engineered molecules. Despite notable clinical successes, ADCs continue to face significant challenges, including aggregation and high hydrophobicity driven by high drug-to-antibody ratios (DARs), premature payload release, dose-limiting toxicities, and suboptimal pharmacokinetics. While site-specific linker–payload conjugation has improved ADC homogeneity and stability, the structural basis of antibody–linker interactions at specific sites remains underexplored. Methods: In this work, we present the crystal structures of trastuzumab Fab and Fc domains site-specifically conjugated with a cleavable linker–payload. Results: Our findings suggest that pockets within both Fab and Fc regions may interact with and shield the linker portion of the conjugate. Conclusions: These insights highlight the previously underappreciated potential of structure-based design to drive the optimization of ADC linker chemistry and facilitate the co-design of bespoke linker–payloads tailored to individual antibody conjugation sites.

Jaime-Garza, Maru [Discovery Chemistry, Merck & Co↗

DOE OSTI2025

Assessment of the Reversion to Virulence and Protective Efficacy in Pigs Receiving the Live Attenuated Classical Swine Fever Recombinant Vaccine Candidate FlagT4G

Background/Objectives: Control of classical swine fever virus (CSFV) in endemic countries relies on vaccination using live attenuated vaccines (LAVs). Most of these LAVs do not allow for the differentiation of vaccinated animals from infected animals (DIVA) based on their serological response. FlagT4G vaccine is a novel candidate that confers robust protective immunity early after vaccination and shows DIVA capabilities. Methods: This report presents the characterization of FlagT4G virus in terms of the stability of its genomic and attenuated phenotypes assessed by a reversion to virulence protocol, as well as its protective efficacy by determining the minimal protective dose. Results: Results presented here demonstrate that after five consecutive passages in groups of 5-week-old susceptible domestic pigs, FlagT4G virus remains genetically stable, and its attenuated phenotype remains unaltered. In terms of efficacy, FlagT4G virus induced solid protection against the intranasal challenge with 105 tissue culture infectious dose (TCID50) of virulent field isolate Brescia virus, even with a vaccine dose as low as 102 TCID50. Conclusions: Results presented here indicate that the FlagT4G vaccine may be a useful tool for CSFV control.

Immunology↗

DOE OSTI2016

Flipping Crystals Leads to Better Solar Products

In a step that could bring perovskite crystals closer to use in the burgeoning solar power industry, researchers from a joint Los Alamos National Laboratory, Northwestern University and Rice University research study have tweaked their crystal production method and developed a new type of 2-dimensional layered perovskite with outstanding stability and more than triple the material’s previous power conversion efficiency.

14 SOLAR ENERGY↗

DOE OSTI2018

2018 Technology Innovation Program Carbon Nanomaterial Enabled Ultra Conductive Metal Composites

Carbon nanomaterial enabled UCC metal composites combine ORNL’s strength in nanomaterial research, electron microscopy, and scalable material processing together with novel methods to produce a scalable assembly of Cu-CNT multilayer composites. These composites enable higher electrical conductivities than that of pure Cu. Using scalable, cost-effective, and commercially viable solution-based processing methods, our technological platform achieves a high degree of CNT alignment and coating stability, which demonstrates a novel technological platform to reproducibly produce carbon nanomaterial enabled ultra conductive conductors for a broad range of electrical systems and industrial applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Phase Formation in Nuclear Fallout

An understanding of the physical and chemical process occurring in a nuclear explosion enables predictions of the effects of nuclear weapons, including characteristics of radioactive fallout resulting from the explosion. Near-surface nuclear explosions are of particular interest due to the potential for significant amounts of environmental material to interact with and alter the physical and chemical behavior of the fireball. Such interactions have the potential to affect the distribution of radioactive species in the fireball and subsequently become incorporated into fallout through a process known as radiochemical fractionation. Studying variations in fallout formed in different historical testing environments allows us to understand the influence of local environments on fallout formation processes. In particular, constraining variations in thermal evolution and redox conditions during the evolution of the fireball can be useful to understanding how sensitive fallout radiochemical fractionation may be to the local explosion environment. However, untangling these conditions in complex, multicomponent fallout is a challenge. Here we present one method of constraining and interpreting fallout formation conditions by relating computationally derived phase stability predictions to observations in historic fallout. Development of such approaches will help improve physics-based models of fallout formation and radiochemical fractionation in complex, near surface nuclear detonations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A stable potential-based time-domain method for wideband elec- tromagnetic analysis

In previous research, the frequency-domain A-ϕ formulation has been validated using the finite element method for electromagnetic simulations of low-frequency and multi- scale problems, demonstrating excellent numerical accuracy, good matrix condition, and high computational efficiency. Time- domain simulations provide significant advantages for modeling wideband problems and are crucial for multiphysics applications. In this paper, the frequency-domain A-ϕ formulation is extended to the time domain. The central difference scheme is employed for temporal discretization to ensure both accuracy and stability. A numerical example is presented to demonstrate the capability of the proposed time-domain method in wideband electromagnetic analysis.

Mekonnen, Minyichil↗

DOE OSTI2014

Reduced Order Modeling for Prediction and Control of Large-Scale Systems.

This report describes work performed from June 2012 through May 2014 as a part of a Sandia Early Career Laboratory Directed Research and Development (LDRD) project led by the first author. The objective of the project is to investigate methods for building stable and efficient proper orthogonal decomposition (POD)/Galerkin reduced order models (ROMs): models derived from a sequence of high-fidelity simulations but having a much lower computational cost. Since they are, by construction, small and fast, ROMs can enable real-time simulations of complex systems for onthe- spot analysis, control and decision-making in the presence of uncertainty. Of particular interest to Sandia is the use of ROMs for the quantification of the compressible captive-carry environment, simulated for the design and qualification of nuclear weapons systems. It is an unfortunate reality that many ROM techniques are computationally intractable or lack an a priori stability guarantee for compressible flows. For this reason, this LDRD project focuses on the development of techniques for building provably stable projection-based ROMs. Model reduction approaches based on continuous as well as discrete projection are considered. In the first part of this report, an approach for building energy-stable Galerkin ROMs for linear hyperbolic or incompletely parabolic systems of partial differential equations (PDEs) using continuous projection is developed. The key idea is to apply a transformation induced by the Lyapunov function for the system, and to build the ROM in the transformed variables. It is shown that, for many PDE systems including the linearized compressible Euler and linearized compressible Navier-Stokes equations, the desired transformation is induced by a special inner product, termed the “symmetry inner product”. Attention is then turned to nonlinear conservation laws. A new transformation and corresponding energy-based inner product for the full nonlinear compressible Navier-Stokes equations is derived, and it is demonstrated that if a Galerkin ROM is constructed in this inner product, the ROM system energy will be bounded in a way that is consistent with the behavior of the exact solution to these PDEs, i.e., the ROM will be energy-stable. The viability of the linear as well as nonlinear continuous projection model reduction approaches developed as a part of this project is evaluated on several test cases, including the cavity configuration of interest in the targeted application area. In the second part of this report, some POD/Galerkin approaches for building stable ROMs using discrete projection are explored. It is shown that, for generic linear time-invariant (LTI) systems, a discrete counterpart of the continuous symmetry inner product is a weighted L2 inner product obtained by solving a Lyapunov equation. This inner product was first proposed by Rowley et al., and is termed herein the “Lyapunov inner product“. Comparisons between the symmetry inner product and the Lyapunov inner product are made, and the performance of ROMs constructed using these inner products is evaluated on several benchmark test cases. Also in the second part of this report, a new ROM stabilization approach, termed “ROM stabilization via optimization-based eigenvalue reassignment“, is developed for generic LTI systems. At the heart of this method is a constrained nonlinear least-squares optimization problem that is formulated and solved numerically to ensure accuracy of the stabilized ROM. Numerical studies reveal that the optimization problem is computationally inexpensive to solve, and that the new stabilization approach delivers ROMs that are stable as well as accurate. Summaries of “lessons learned“ and perspectives for future work motivated by this LDRD project are provided at the end of each of the two main chapters.

97 MATHEMATICS AND COMPUTING↗