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At least 343 records · Page 19

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DOE OSTI2024

Quantum Simulation of SU(3) Lattice Yang-Mills Theory at Leading Order in Large- N c Expansion

Quantum simulations of the dynamics of QCD have been limited by the complexities of mapping the continuous gauge fields onto quantum computers. By parametrizing the gauge invariant Hilbert space in terms of plaquette degrees of freedom, we show how the Hilbert space and interactions can be expanded in inverse powers of N c . At leading order in this expansion, the Hamiltonian simplifies dramatically, both in the required size of the Hilbert space as well as the type of interactions involved. Adding a truncation of the resulting Hilbert space in terms of local energy states we give explicit constructions that allow simple representations of SU(3) gauge fields on qubits and qutrits. This formulation allows a simulation of the real time dynamics of a SU(3) lattice gauge theory on a 5 × 5 and 8 × 8 lattice on ibm_torino with a CNOT depth of 113.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Desmearing small-angle scattering data by central moment expansions

This article proposes a robust method for desmearing 1D small-angle scattering (SAS) intensity profiles. Using the central-moment-expansion technique, smearing in SAS intensity profiles is achieved in a model-free manner, eliminating the need for presumptive input during the desmearing. This innovative approach enables data analysis of SAS data without the resolution being convoluted with the structural model, thereby facilitating faster implementation and performance of fitting functions directly from the scattering models.

42 ENGINEERING↗

DOE OSTI2024

Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. Further, the feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using small-angle scattering techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Desmearing small-angle scattering data by central moment expansions of instrument resolution

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

central moment expansions↗

DOE OSTI2025

Desmearing two-dimensional small-angle neutron scattering data by central moment expansions

Resolution smearing is a critical challenge in the quantitative analysis of two-dimensional small-angle neutron scattering (SANS) data, particularly in studies of soft-matter flow and deformation using SANS. Here, we present a central moment expansion technique to address smearing in anisotropic scattering spectra, offering a model-free desmearing methodology. By accounting for directional variations in resolution smearing and enhancing computational efficiency, this approach reconstructs desmeared intensity distributions from smeared experimental data. Computational benchmarks using interacting hard-sphere fluids and Gaussian chain models validate the accuracy of the method, while simulated noise analyses confirm its robustness under experimental conditions. Experimental validation using rheological SANS data from shear-induced micellar structures demonstrates the practicality and effectiveness of the proposed algorithm. The desmearing technique provides a powerful tool for advancing the quantitative analysis of anisotropic scattering patterns, enabling precise insights into the interplay between material microstructure and macroscopic flow behavior.

anisotropic scattering spectra↗

DOE OSTI2020

Scalable Transmission Expansion Under Uncertainty Using Three-Stage Stochastic Optimization

The intermittent nature of renewable energy poses new challenges for power grids due to its variable and uncertain power output. These features of renewable generation are becoming more relevant to transmission planning as grids reach higher penetration levels of renewable energy. In this paper we present an approach for transmission planning based on scalable computational approaches which enable the explicit consideration of operational uncertainties in the planning process. Using three-stage stochastic programming and the progressive hedging algorithm, we compute transmission expansion decisions on a modified RTS-GMLC test system. We augment the grid with large amounts of wind generation and consider many operational scenarios subject to wind uncertainty.

multi-stage stochastic optimization↗

DOE OSTI2023

Phase stability and tensorial thermal expansion properties of single to high-entropy rare-earth disilicates

Temperature limitations in nickel-base superalloys have resulted in the emergence of SiC-based ceramic matrix composites as a viable replacement for gas turbine components in aviation applications. Higher operating temperatures allow for reduced fuel consumption but present a materials design challenge related to environmental degradation. Rare-earth disilicates (RE 2 Si 2 O 7 ) have been identified as coatings that can function as environmental barriers and minimize hot component degradation. In this work, single- and multiple-component rare-earth disilicate powders were synthesized via a sol-gel method with compositions selected to exist in the monoclinic C 2/m phase (β phase). Phase stability in multiple cation compositions was shown to follow a rule of mixtures and the C 2/m phase could be realized for compositions that contained up to 25% dysprosium, which typically only exists in a triclinic, P $\bar1$, phase. All compositions exhibited phase stability from room temperature to 1200°C as assessed by X-ray diffraction. The thermal expansion tensors for each composition were determined from high-temperature synchrotron X-ray diffraction and accompanying Rietveld refinements. It was observed that ytterbium-containing compositions had larger changes in the α 31 shear component with increasing temperature that led to a rotation of the principal axes. Principal axes rotation of up to 47° were observed for ytterbium disilicate. The results suggest that microstructure design and crystallographic texture may be essential future avenues of investigation to ensure thermo-mechanical robustness of rare-earth disilicate environmental barrier coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Conversations and deliberations: Non-standard cosmological epochs and expansion histories

Here, this paper summarizes the discussions which took place during the PITT-PACC Workshop entitled “Non-Standard Cosmological Epochs and Expansion Histories,” held in Pittsburgh, Pennsylvania, Sept. 5–7, 2024. Much like the non-standard cosmological epochs that were the subject of these discussions, the format of this workshop was also non-standard. Rather than consisting of a series of talks from participants, with each person presenting their own work, this workshop was instead organized around free-form discussion blocks, with each centered on a different overall theme and guided by a different set of Discussion Leaders. This document is not intended to serve as a comprehensive review of these topics, but rather as an informal record of the discussions that took place during the workshop, in the hope that the content and free-flowing spirit of these discussions may inspire new ideas and research directions.

cosmology↗

DOE OSTI2020

Duke Energy Carbon-Free Resource Integration Study: Capacity Expansion Findings and Production Cost Modeling Plan [Slides]

This presentation highlights initial results from the NREL's Low-Carbon Integration study for Duke Energy. Specifically the presentation focuses on preliminary findings from the ReEDS capacity expansion model for the Carolinas. In addition, the presentation also introduces initial plans for the production cost modeling stage of the work.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Evaluation of Expansion in ETF Grout Compositional Variants

In summary, the Base Case grout, Mix K, prepared according to the protocol provided (short stirring time after struvite precipitation of about 30 minutes) expanded when cured in a dry and damp sealed bag. Two variants, Mix M, 100 % slag in the dry mix, did not expand when prepared and cured under the same dry and damp conditions. Mix L, precipitated struvite removed, showed very slight expansion after curing 289 days for both dry and damp curing which was expressed as slight bulging at the bottom of the container. Mix N, 100 % dilution of the simulant, did not expand when cured under dry conditions or in a sealed container in damp conditions. However, a cylinder of Mix N cured in a container that was slit and taped back together did expand in damp conditions. This condition enabled the grout to be exposed to more moisture that the grout sample cured in the capped container and stored in the same zip top bag with the damp towel. This information is provided to support processing and containerization of the ETF ammonia grout.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Expansion of the Verified, Archived, Library of Inputs and Data (VALID) [Slides]

This project dialogue provides an update on the Expansion of Verified, Archived, Library of Inputs and Data or VALID. VALID is a QA-Like (Quality Assurance) process to generate high quality models from reliable reference descriptions and make those models available to users. This presentation provides a brief project overview, a reminder of cases added in FY2021, cases currently in progress, and future plans for VALID.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

The Dual-Axis Radiographic Hydrodynamic Test Facility Capability eXpansion (DCX) Strategy

This document details the strategy proposed to meet the National Nuclear Security Administration (NNSA) requirement for the Dual-Axis Radiographic Hydrodynamic Test (DARHT) Facility Sustainment and Modernization projects identified in multiple NNSA Stockpile Stewardship and Management Plan (SSMP) reports to Congress [NNSA, 2020; 2021; 2022; 2023; 2024]. DARHT has become indispensable for the certification of the primaries of U.S. nuclear weapons since the current U.S. moratorium halted underground nuclear testing more than 30 years ago. However, aging facilities, evolving technology, and other issues are limiting or threatening the capability of DARHT to meet NNSA’s expanding mission needs now and into the future. This DARHT Capability eXpansion (DCX) strategy was developed to address NNSA needs by extending DARHT’s reliability and resilience, increasing the quality and quantity of DARHT data, and enabling hydrodynamic measurements in complex environments. The strategy can be implemented through integration of line-item projects, acquisition of major items of equipment, and other actions coordinated with the execution of the SSMP. This strategy document is intended for U.S. Government officials, particularly authorizers, appropriators, and program leaders. It may also be furnished to DARHT users, customers, collaborators, stakeholders, and visitors as needed

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Functional Expansion Tallies Using MCNP6 PTRAC Files [Slides]

Accuracy is vital for many radiation transport applications. Monte Carlo (MC) codes are the most accurate, but they are expensive for fine meshes. Functional Expansion Tallies (FETs) yield smoother, lower-variance results with far fewer degrees of freedom.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Efficient genetic code expansion tools enable in vivo study of lysine acetylation in non-model bacteria

Recent proteomic advancements have revealed widespread Nε-lysine acetylation in pathways governing pathogenicity, metabolism, and antibiotic resistance in bacteria. The spontaneous, non-specific nature of this modification in prokaryotes obscures its biological role, necessitating prokaryotic specific in vivo interrogation systems. Genetic Code Expansion (GCE) offers a powerful method to investigate the roles and regulation dynamics of acetyl-lysine in vivo with the precise incorporation of a suite of non-canonical amino acids, including acetyl-lysine analogs. However, its use has been largely restricted to E. coli strains due to challenges associated with implementation and optimization of the technology in more diverse bacterial strains. Here, we present a bacterial host-agnostic, readily optimizable GCE platform designed to site-specifically incorporate non-canonical amino acids into target proteins within living bacteria. We further demonstrate the versatility of this technology by showcasing, for the first time, the successful incorporation of acetyl-lysine in a non- E. coli bacterium.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Virtual Pressure Sensor for Electronic Expansion Valve Control in a Vapor Compression Refrigeration System

Virtual sensor technology, which uses simulation models/algorithms to calculate a value to represent an unmeasured variable or replace a directly measured reading, has attracted many studies in the heating, ventilation, air conditioning and refrigeration (HVAC&R) industry. However, most virtual sensor technologies are developed for fault detection and diagnostics (FDD) purposes, which generally compare the virtual sensor values with actual measured values to detect if any fault occurred and identify the causes that led to the fault. It is rare to see studies focus on control performance of virtual sensors after substituting an actual sensor. This is particularly important for the system with no redundant sensor since a virtual sensor is the most effective way to operate the system in the desirable region when any sensor failure occurs. To address this gap, this paper develops a new virtual pressure sensor technology to substitute the actual pressure measurement for electronic expansion valve (EXV) control in a vapor compression refrigeration system by integrating compressor and valve characteristics. The control performance of this proposed virtual pressure sensor technology under various operating conditions is validated with experimental data. Closed loop EXV control simulations with the proposed virtual pressure sensor are conducted, and the results are analyzed.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

The Interplay Between Climate and Urban Expansion on Building Energy Demand in Morocco

Understanding building energy demand is critical for addressing climate uncertainty challenges and ensuring sustainable urban growth. This study develops a building energy demand (BED) model to explore how climate variation and urban expansion affect residential and commercial space heating and cooling demands in Morocco for three scenarios, namely, 2005, 2018, and 2018 + 1.5 °C. The results show that coastal cities have lower heating and cooling needs due to the oceanic influence, while interior cities require significantly higher heating demand per-unit-floorspace. Between 2005 and 2018, urban growth increased total heating and cooling demand by 218.8 GWh, particularly in northern and coastal regions, despite per-unit-floorspace reductions in milder climates and improved building efficiency in 2018. Residential heating remains the dominant energy use, though commercial demand is significant in urban centers. Under the 2018 + 1.5 °C hypothetical scenario, heating demand across Morocco declines by 335.8 GWh compared to 2018, with urban areas amplifying this trend. Meanwhile, cooling demand increases slightly by 44.4 GWh, with major cities experiencing relative increases of up to 50%. These findings highlight a trade-off where reduced winter heating needs are partly offset by increased summer cooling demands in densely urbanized areas. In conclusion, the study identifies key urban hotspots for targeted interventions, emphasizing the need for energy-efficient building designs, climate-adaptive urban planning, and resilient energy management strategies to sustainably address shifting seasonal energy patterns.

Morocco↗

DOE OSTI2020

Ammonia Fiber Expansion (AFEX) Pretreatment of Lignocellulosic Biomass

Lignocellulosic materials are plant-derived feedstocks, such as crop residues (e.g., corn stover, rice straw, and sugar cane bagasse) and purpose-grown energy crops (e.g., miscanthus, and switchgrass) that are available in large quantities to produce biofuels, biochemicals, and animal feed. Plant polysaccharides (i.e., cellulose, hemicellulose, and pectin) embedded within cell walls are highly recalcitrant towards conversion into useful products. Ammonia fiber expansion (AFEX) is a thermochemical pretreatment that increases accessibility of polysaccharides to enzymes for hydrolysis into fermentable sugars. These released sugars can be converted into fuels and chemicals in a biorefinery. Here, we describe a laboratory-scale batch AFEX process to produce pretreated biomass on the gram-scale without any ammonia recycling. The laboratory-scale process can be used to identify optimal pretreatment conditions (e.g., ammonia loading, water loading, biomass loading, temperature, pressure, residence time, etc.) and generates sufficient quantities of pretreated samples for detailed physicochemical characterization and enzymatic/microbial analysis. The yield of fermentable sugars from enzymatic hydrolysis of corn stover pretreated using the laboratory-scale AFEX process is comparable to pilot-scale AFEX process under similar pretreatment conditions. This paper is intended to provide a detailed standard operating procedure for the safe and consistent operation of laboratory-scale reactors for performing AFEX pretreatment of lignocellulosic biomass.

09 BIOMASS FUELS↗

DOE OSTI2020

Scalable Stochastic Transmission Expansion: A Use Case for ExaSGD

The intermittent nature of renewable energy poses new challenges for power grids due to its variable and un- certain power output. These features of renewable generation are becoming more relevant to transmission planning as grids reach higher penetration levels of renewable energy. In this paper we present an approach for transmission planning based on scalable computational approaches which enable the explicit consideration of operational uncertainties in the planning process. Using three-stage stochastic programming and the progressive hedging algorithm, we compute transmission expansion decisions on a modified RTS-GMLC test system. We augment the grid with large amounts of wind generation and consider many operational scenarios subject to wind uncertainty. This is an example of a possible use of the ExaSGD security constrained AC optimal power flow solver.

Exascale Computing Project↗