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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

New large-strain FFT-based formulation and its application to model strain localization in nano-metallic laminates and other strongly anisotropic crystalline materials

This paper presents a new robust large-strain (LS) elasto-viscoplastic (EVP) formulation based on Fast Fourier Transforms (FFTs) for the prediction of the micro-mechanical response and microstructure evolution of polycrystalline and multiphase materials, with emphasis on the effect of strong crystallographic and/or morphologic anisotropy on localization of plastic deformation. In this work, the novel LS-EVPFFT formulation allows treatment of complex initial geometries and large deformations considering three grids of material points: a regular grid in the reference configuration, where FFTs can be performed; an irregular grid in the initial configuration, created by applying a stress-free displacement field to the reference regular grid; and an irregular grid in the current configuration, undergoing large strains and rotations as the material is loaded. Further numerical stability of the new formulation also required the use of a novel expression for the discrete modified Green’s operator, which reduces spurious field oscillations. After presenting and validating the new formulation by comparison with preexisting implementations and analytical solutions, LS-EVPFFT is applied to the prediction of slip and kink bands formation in polycrystalline columnar ice, and kink bands in single crystal zinc wires, showing good agreement with classic experiments. Finally, the model is used to study kink band formation during compression of Cu–Nb nano-metallic laminates (NMLs), in which accurate treatment of the complex geometry associated with the tortuosity of interfaces and large deformations become critical, showing consistency with corresponding micropillar experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Relativistic spin precession in homogeneous background fields

The Bargmann-Michel-Telegdi equation, which describes the precession of the spin of a charged Dirac particle moving in a homogeneous electromagnetic field, is generalized to include also other homogeneous background fields. The treatment incorporates observable coefficients that govern operators of mass dimensions three through six in the underlying Dirac effective field theory. A relativistic formulation valid in arbitrary inertial frames is obtained. The results are applicable to searches for new physics beyond the Standard Model, including searches for Lorentz and CPT violation.

Ding, Yunhua [Ohio Wesleyan Univ., Delaware, OH (U↗
DOE OSTI2023

Physics basis for the Wisconsin HTS Axisymmetric Mirror (WHAM)

The Wisconsin high-temperature superconductor axisymmetric mirror experiment (WHAM) will be a high-field platform for prototyping technologies, validating interchange stabilization techniques and benchmarking numerical code performance, enabling the next step up to reactor parameters. A detailed overview of the experimental apparatus and its various subsystems is presented. WHAM will use electron cyclotron heating to ionize and build a dense target plasma for neutral beam injection of fast ions, stabilized by edge-biased sheared flow. At 25 keV injection energies, charge exchange dominates over impact ionization and limits the effectiveness of neutral beam injection fuelling. This paper outlines an iterative technique for self-consistently predicting the neutral beam driven anisotropic ion distribution and its role in the finite beta equilibrium. Beginning with recent work by Egedal et al. ( Nucl. Fusion , vol. 62, no. 12, 2022, p. 126053) on the WHAM geometry, we detail how the FIDASIM code is used to model the charge exchange sources and sinks in the distribution function, and both are combined with an anisotropic magnetohydrodynamic equilibrium solver method to self-consistently reach an equilibrium. We compare this with recent results using the CQL3D code adapted for the mirror geometry, which includes the high-harmonic fast wave heating of fast ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A Reactor Scale-Up Methodology from Lab-Scale to Pilot-Scale Operations: Numerical Modeling of THFA Dehydration to DHP in Packed-Bed Reactors

This manuscript discusses developing a model-based scale-up methodology for a successful technology transfer of gas-phase catalytic reactors from a lab-scale to a pilot-scale operation. The manuscript demonstrates the methodology for gas-phase dehydration of tetrahydrofurfuryl alcohol (THFA) to dihydropyran (DHP) process over commercial Al 2 O 3 catalysts. A two-dimensional reactor model was developed using COMSOL Multiphysics 6.1 software. The model solves heat and mass transport equations in bed-scale and particle scales simultaneously. This powerful feature enables accurate prediction of the heat and mass transfer limitations in pilot-scale reactors, if any exists. Further, the model uses isothermal lab-scale experimental data to derive and validate the reaction chemistry, flow fields and boundary conditions. The model was then scaled-up to project conversion, selectivity, yield and formation rate of DHP in a pilot-scale reactor. The results highlight the complex nature of chemistry, heat, and mass transfer effects in lab-scale and pilot-scale reactors. The model results inform the possible operational limitations of the pilot-scale reactor and design strategies to improve process efficiency. Although the scale-up approach is explained through the THFA dehydration process, the methodology is applicable to any catalytic packed-bed reactor models for a successful process scale-up.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulations of the Biodegradation of Citrate Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics

Here, we explore the reactivity and mechanical properties of poly(1,6-hexanediol-co-Citric acid) via ReaxFF molecular dynamics simulations. We implement an accelerated scheme within the ReaxFF framework to study the hydrolysis reaction of the polymer which is provided with sufficient amount of energy known as the restrain energy after a suitable pre-transition state configuration is obtained to overcome the activation energy barrier and the desired product is obtained. The validity of the ReaxFF force field is established by comparing the ReaxFF energy barriers of ester and ether hydrolysis with benchmark DFT values in literature. We perform chemical and mechanical degradation of polymer chain bundles at 300 K. We find that ester hydrolyzes faster than ether due to lower activation energy barrier of the reaction. The selectivity of the bond-boost scheme has been demonstrated by lowering the boost parameters of the accelerated simulation which almost stops the ether hydrolysis. Mechanical degradation of pre-hydrolyzed and intermittent hydrolyzed polymer bundles is performed along the longitudinal direction at two different strain rates. We find that the tensile modulus of the polymers are increases with increase in strain rates which shows that polymers show a strain dependent behavior. The tensile modulus of the Polyester-ether is higher than Polyester yet reaches yield-stress faster than Polyester. This makes Polyester more ductile than Polyester-ether.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling Terrestrial Dissolved Organic Carbon Loading to Western Arctic Rivers

The mobilization and land-to-ocean transfer of dissolved organic carbon (DOC) in Arctic watersheds is intricately linked with the region's climate and water cycle, and furthermore at risk of changes from climate warming and associated impacts. This study quantifies model-simulated estimates of runoff, surface and active layer leachate DOC concentrations and loadings to western Arctic rivers, specifically for basins that drain into coastal waters between and including the Yukon and Mackenzie Rivers. Model validation leverages data from other field measurements, synthesis studies, and modeling efforts. The simulations effectively quantify DOC leaching in surface and subsurface runoff and broadly capture the seasonal cycle in DOC concentration and mass loadings reported from other studies that use river-based measurements. A marked east-west gradient in simulated spring and summer DOC concentrations of 24 drainage basins on the North Slope of Alaska is captured by the modeling, consistent with independent data derived from river sampling. Simulated loadings for the Mackenzie and Yukon show reasonable agreement with estimates of DOC export for annual totals and four of the six seasonal comparisons. Nearly equivalent loading occurs to rivers which drain north to the Beaufort Sea and west to the Bering and Chukchi Seas. The modeling framework provides a basis for understanding carbon export to coastal waters and for assessing impacts of hydrological cycle intensification and permafrost thaw with ongoing warming in the Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Levelized cost and carbon intensity of solar hydrogen production via water splitting using a scalable and intrinsically safe photocatalytic Z-scheme raceway system

Generating hydrogen from local energy resources such as solar or wind would unlock a low-carbon energy carrier that could be used to reduce greenhouse gas emissions in sectors such as industry and transportation. Yet, the allocation of new or existing power generation solely to hydrogen production remains contentious due to disputes regarding emissions accounting. Photocatalytic (PC) hydrogen production technologies offer a unique solution, as hydrogen is produced directly from solar energy and water, without the need for electricity generation. However, cost projections for all photocatalytic designs to date have suggested that they are not cost competitive compared to conventional electrolysis systems manufactured at scale. Herein, we offer the first illustrative benchmark of cost and carbon intensity of hydrogen produced in a type 2 “Z-scheme” photocatalytic reactor design, which employs suspended semiconducting nanoconductor particles organized into two stacked volumes in a raceway design. The “Z-scheme” system utilizes two separate photoabsorber particles, tuned to drive either the hydrogen evolution reaction or the oxygen evolution reaction individually, connected via a reversible, charge transfer redox couple in solution. Furthermore, the results suggest a highly competitive and scalable technology, that justifies further experimental validation and prototyping in the field.

Carbon↗
DOE OSTI2026

Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study

Fracture in the garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) poses a critical threat to both the performance and safety of solid-state batteries. To unravel the coupled chemomechanical processes that govern fracture in LLZO under external loading, we carry out large-scale molecular-dynamics simulations with a validated machine-learning force field. Our results demonstrate that triaxial stresses at crack flanks trigger a localized cubic-to-tetragonal phase transformation, which is accompanied by Li-ion rearrangement. The emergent tetragonal domains feature lattice contraction normal to the fracture plane, imposing coherent misfit strains that provide an additional driving force for further crack propagation. Crucially, introducing Li deficiencies stabilizes the cubic phase, postponing the phase transition and thereby delaying fracture initiation. These findings highlight the role of intrinsic phase instability in dictating LLZO's fracture resistance and its critical connection to local Li concentration. This chemomechanical coupling points toward targeted strategies to enhance the mechanical robustness of garnet electrolytes, including tuning Li content, ensuring dopant homogeneity, and refining processing protocols.

Materials science↗
DOE OSTI2022

A characterization of plasma properties of a heterogeneous magnetized low pressure discharge column

An approach is presented for characterizing heterogeneous magnetized plasma discharge tubes through the scattering of electromagnetic plane waves. Here, we formulate the analytical problem of electromagnetic scattering from a gyrotropic plasma column. The scattering accounts for the heterogeneous composition of the cylindrical discharge plasma and facilitates determining its propensity for gyrotropic scattering, particularly when electron collisional damping may be prevalent. The analytical results are validated using computational simulations. Scattered fields from the magnetized plasma are measured experimentally, and, by comparing the analytical and experimental results, the unknown parameters of the discharge, i.e., characteristic plasma and electron collisional damping frequencies, are determined. The technique is relatively straight-forward to use and removes the need for commercial computational electromagnetic simulations when experimental data on scattering characteristics of such cylindrical discharge plasmas are available.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photovoltaic (PV) System Levelized Cost of Energy (LCOE) Evaluation with Grid Support Function Valuation and Service Lifetime Estimation

Photovoltaic (PV) systems play a critical role in renewable energy resource grid integration, and levelized cost of energy (LCOE) is commonly used to evaluate PV system feasibility in modern power grids. In this work, a revised PV system LCOE calculation model is derived to quantify the potential of LCOE reduction. Particularly, the grid support functions are valuated to offset the investment and operation costs of PV systems, which thereby reduces the LCOE. Meanwhile, PV system service lifetime is also estimated with the derived PV inverter reliability model, considering the critical components (i.e., semiconductor devices and capacitors). The case studies with field datasets are conducted to validate the effectiveness of the developed LCOE calculation model.

Zhao, Shijia↗
DOE OSTI2020

Modeling of Grid-Forming and Grid-Following Inverters for Dynamic Simulation of Large-Scale Distribution Systems

Historically, distribution system planning studies mainly focused on steady state and quasi-steady state analysis, with limited attention paid to dynamic analysis. This paper develops three-phase, electromechanical models for both grid-forming and grid-following inverters, and integrates them into an open source, three-phase distribution network solver, thereby enabling dynamic simulation of large-scale, three-phase unbalanced distribution systems with high penetration of inverter-based DERs. The proposed inverter models are validated against electromagnetic simulation and field test data from the CERTS/AEP microgrid testbed, and simulated in an islanded 5252 node distribution system in the GridLAB-D simulation environment. Simulation verifies the effectiveness of the proposed inverter models for large-scale distribution system analysis. Finally, study results show that compared to traditional grid-following inverters, the high penetration of grid-forming inverters can improve the voltage and frequency stability of islanded distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

On the EFT validity for Drell–Yan tails at the LHC

Abstract In this article, we examine the validity range of the Effective Field Theory (EFT) description of high-energy Drell–Yan processes at the LHC. To this purpose, we consider explicit mediators that contribute to these processes in the s - and t -channels, comparing their effects in Drell–Yan distributions with the ones obtained by matching onto the corresponding EFT. We determine the conditions for the EFT results to accurately describe these scenarios. In particular, we explore the impact of including dimension-eight $$(d=8)$$ ( d = 8 ) operators in the faster convergence of the EFT series, at the analytical and numerical level, considering contributions to the cross section up to the square of $$d=8$$ d = 8 EFT operator insertions. Moreover, we discuss the possible implications of clipping LHC data and illustrate results for a specific New-Physics scenario motivated by low-energy flavor data.

Allwicher, L. (ORCID:0000000269561661)↗
DOE OSTI2024

BSDF Data generation for daylight applications: A call for international standardization

Standardized methods for generating angle-dependent, bidirectional, solar-optical properties for complex fenestration systems do not exist, which means that energy and daylight evaluations in building performance simulations often suffer from major inaccuracies. This position paper provides an overview of state-of-the-art data-driven methods for characterizing light scattering properties of fenestration materials and blind systems (e.g. fabrics, metal slats, patterned glazing), validation via laboratory, simulation and field tests, and salient issues in support of standardization of such methods via the International Standardization Organization (ISO). The ISO standard is intended to provide the fundamental underpinnings for recently mandated daylight standards that rely on bidirectional scattering distribution function data for climate-based daylight modelling and building performance simulations.

Geisler-Moroder, D.↗
DOE OSTI2020

Technology Summary DNATRAX

DNATrax (DNA Tagged Reagents for Aerosol eXperiments) was developed to provide a safe simulant for understanding the transport and dispersion of pathogens. Specifically, it was developed as a safe surrogate for the Bacillus anthrasis spore bioagent, since most naturally occurring spores are not safe for public release. As DNA-tagged sugar particles, DNATrax aerosols are safe for public release. Scientists can add unique DNA barcode sequences to the sugar particles to produce a wide variety of test particles that can be easily differentiated, making it possible to release and test them simultaneously. The unique barcodes also eliminate the need to conduct decontamination between tests, dramatically reducing the cost and time to run experiments. Additionally, the surrogate offers a high-sensitivity detection method to understand key public health issues. We conducted both lab-based and largescale field studies using DNATrax to validate its capabilities for use as a pathogen surrogate. We have demonstrated the ability to produce DNATrax in a range of sizes, adjusting the microparticles to simulate different sized pathogens with ability to create unique sequences of DNA bases, enabling them to create a nearly unlimited variety of test particles.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Numerical and Analytical Modeling of the Effect of Cracks on the Self-Inductance of a COTS YJ-41003-TC Toroid

COTS inductors and transformers often contain partial cracks whose effect on inductance, a key performance parameter, have not been carefully studied. In this report, the effects of both partial and complete cracks on the self-inductance of a 100 turn square cross section COTS YJ-41003-TC toroid comprised of J Material was comprehensively investigated using both analytically derived closed form expressions and 3D computational techniques employing commercial codes. Both partial (half-penny) and complete (air gap) cracks of 10 and 25 μm were investigated. The crack is defined as the physical distance between two faces of the toroid's magnetic core, such that the surface normal of either face is along the Φ-direction, in alignment with the B-field. For the purposes of validation, two different approaches were incorporated for both the analytical and numerical models. The two analytical methods are comprised of a first principles approach based on the physics of electromagnetics, as well as linear circuit theory. The former directly utilizes the integral form of Maxwell's equations while the latter exploits the interchangeable relationship between electric and magnetic circuits. Validation within the computational scheme is realized through a code-to-code comparison between commercial solvers, COMSOL Multiphysics and CST, with the former employing the Finite Element Method (FEM) and the latter the Finite Difference Time Domain (FDTD) technique. Sound agreement between all four methods (ie., two analytical and two numerical) is observed, with results indicating that only a perturbation in self-inductance occurs for the half-penny cracks, while a substantial reduction takes place for the case of complete cracks. It is important to note that even though a static μ r is applied, representing the linear region of the BH curve (based on manufacturer specifications), the complete crack results still place a lower conservative bound on the inductance. This follows from the fact that even in the case of a half-penny crack, if the magnetic core portion of the crack approaches saturation, the crack begins to behave like an air gap, or complete crack. When an air gap is introduced into a magnetic core, a substantial reduction in inductance can occur due to the significant difference in permeabilities between the two mediums (ie., μ core >> μ air ). The once intact bulk magnetic core of the toroid essentially begins to behave like an air core.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Marcellus Shale Energy and Environment Laboratory (MSEEL) (Final Report)

The objective of the Marcellus Shale Energy and Environment Laboratory (MSEEL) was to provide a long-term field site to develop and validate new knowledge and technology to improve recovery efficiency and minimize environmental implications of unconventional resource development. MSEEL initiated in October 2014 and completed in September 2021. Total project value was $\$29,765,067$, support from the US Department of energy totaled $\$16,608,355$ with a cost share of $\$13,156,712$ primarily from Northeast Natural Energy. This report in a departure from previous reports summarizes the overarching results and outlines the approach taken. We cover two recent efforts in machine learning and reservoir characterization and simulation. Numerous quarterly reports, public presentations and numerous external publications cover specific results by subtopic and in detail. Publications are listed in the Appendix.

03 NATURAL GAS↗
DOE OSTI2023

Rapidly Viable Sustained Grid

Rapid recovery of power flow, possibly after a blackout, is a crucial need arising in scenarios that are increasingly becoming more frequent; here, solutions for rapid viability of power while the grid is being restored are urgently needed to keep critical infrastructure (CI) online. Increasingly, after the initial recovery phase, sustenance of reliable power requires assistive services to the grid for long periods of time. Even though the need is urgent, there is only sparse effort present toward a comprehensive framework/strategy for making power rapidly viable with an emphasis on sustained grid ancillary services; which is the focus of this proposal. The proposed concept envisions four phases. In the first phase, when a large portion of power is disrupted (see Figure 1(a)), emphasis is on bringing CI online with the objective of maximizing the time horizon of power viability using resources available at the CI. In the second phase (Figure 1(b)), neighborhood resources are tightly coordinated that forms the CI’s central-core (CC) to provide guaranteed viability of CI over a longer horizon. In the third phase, self-organizing power networks are expanded in a distributed layer supporting the central-core (Figure 1(c)). In the fourth phase, separate CI-networks coalesce and are controlled in a coordinated fashion to provide grid ancillary services (AS), such as primary frequency control and enhancing grid resiliency. With time, system efficiencies and penetration of renewables increase, while the time-horizon of guaranteed sustenance of CI is maximized. Under proposed work, the concept will be instantiated with a focus on medical centers as CI. Comprehensive power hardware in the loop strategies and emulated field tests will guide and validate devised solutions. A strong T2M effort to commercialize resulting technology is outlined. The proposed technology will be transformative for the grid. It will fundamentally change the way large contingencies are managed where power systems and critical infrastructure transition from being fragile to being robust using intelligent, self-organizing control for coordinating resources, enhanced resiliency and use of sustainable energy sources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Retro-Commissioning Sensor Suitcase for Energy Efficiency (CRADA Final Report)

The Sensor Suitcase project aimed to enable cost-effective, data-driven retro-commissioning (RCx) in small commercial buildings through a self-installable toolkit consisting of portable sensors and diagnostic software. Results showed that the Sensor Suitcase could identify common operational faults leading to 5–15% energy savings opportunities, with automated reports requiring minimal user interpretation. The project adhered closely to its Statement of Work (SOW) but evolved the reporting interface and sensor logging duration based on field feedback. The development and validation of diagnostics are documented in PNNL technical reports and internal analysis summaries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗