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At least 397 records · Page 22

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DOE OSTI2024

Using interfaces to: create strongly-coupled magnetic-ferroelectrics

Starting at the level of electrons and atoms our long-term goal is to rationally design complex oxide heterostructures and interface-materials with targeted emergent behaviors. This is not a matter of simply optimizing material parameters, but rather begins with understanding a mechanism to control the interplay between the diverse microscopic degrees of freedom prevalent in complex oxides in order to create targeted macroscopic phenomena and ends with the design of new material realizations. These realizations are in turn created with atomic-layer precision, structurally assessed to see that they are the intended realization, and finally their relevant properties are measured. During this program we have developed the scientific ideas necessary to apply this materials-by-design paradigm to the creation of materials offering electrical control of magnetism. At the heart of our approach lies a partnership between theory, synthesis, and characterization. These are the areas of expertise of the three co-PIs, who have worked closely together since their arrival at Cornell. During this project bold ideas on where to put the atoms to provide electrical control of magnetism were met with the latest methods of synthesis science and electron microscopy in an attempt create targeted new multiferroics. Our work applying this materials-by-design methodology to multiferroics has enjoyed multiple successes. The Co-PIs have invented new mechanisms for multiferroics, which provide strong coupling between polarization and magnetism, and reduced them to practice. Specifically, we pioneered multiferroics based on spin-phonon coupling, rotation-driven multiferroicity, and novel geometric multiferroics. Importantly, the latter two of these mechanisms enable the deterministic switching of magnetism by an applied electric field, which is key to the application of multiferroics to future device technologies. Most recently, we performed detailed theoretical analysis on a system involving the combination of magnetoelectric and colossal magnetoresistance behaviors and predict that electrical control of a metal-insulator transition is possible in appropriately strained SmBaMn2O6. The research enabled by this grant led to 63 publications in leading refereed journals including Nature, Nature Materials, Physical Review Letters, and Advanced Materials demonstrating a materials-by-design paradigm to the creation of materials offering electrical control of magnetism.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Reduced-order condensed-phase kinetic models for polyethylene, polypropylene and polystyrene thermochemical recycling

Thermochemical recycling of plastic waste (PW) into chemicals and energy vectors requires coupling particle and reactor-scale simulations to accurate condensed phase pyrolysis mechanisms for each constituent. This work proposes a methodology to derive reduced-order condensed-phase kinetic models from validated semi-detailed kinetic mechanisms. Two types of kinetic models are obtained for polyethylene (PE), polypropylene (PP) and polystyrene (PS): reduced semi-detailed models and multi-step fully lumped ones. These families offer different compromises between accuracy and computational cost. The former employ 50–100 gas + liquid species and describe both the radical degradation and the detailed carbon distribution of the products. Conversely, the latter involves 5–10 species per polymer tracking only the main petroleum cuts. The kinetic mechanisms are complemented by the definition of thermochemical properties of gas, liquid, and solid-phase species, accounting for phase-transitions through pseudo-chemical reactions. Model validations are performed by comparison with experimental data and the original semi-detailed mechanisms in terms of mass loss, heat fluxes and product distribution profiles. The resulting CHEMKIN-like condensed-phase models are attached as Supplementary Material and as a GitHub repository. Extending the proposed approach to other polymers and coupling it with existing subsets in the CRECK kinetic framework (e.g., biomass, PVC, PET) offers a powerful tool to model thermochemical recycling of PW and biomass/PW mixtures.

kinetics↗

DOE OSTI2021

Mechanisms of O 2 Activation by Mononuclear Non-Heme Iron Enzymes

We report two major subclasses of mononuclear non-heme ferrous enzymes use two electron-donating organic cofactors (α-ketoglutarate or pterin) to activate O2 to form Fe IV =O intermediates that further react with their substrates through hydrogen atom abstraction or electrophilic aromatic substitution. New spectroscopic methodologies have been developed, enabling the study of the active sites in these enzymes and their oxygen intermediates. Coupled to electronic structure calculations, the results of these spectroscopies provide fundamental insight into mechanism. This Perspective summarizes the results of these studies in elucidating the mechanism of dioxygen activation to form the Fe IV =O intermediate and the geometric and electronic structure of this intermediate that enables its high reactivity and selectivity in product formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

An implementation of neural simulation-based inference for parameter estimation in ATLAS

Neural simulation-based inference (NSBI) is a powerful class of machine-learning-based methods for statistical inference that naturally handles high-dimensional parameter estimation without the need to bin data into low-dimensional summary histograms. Such methods are promising for a range of measurements, including at the Large Hadron Collider, where no single observable may be optimal to scan over the entire theoretical phase space under consideration, or where binning data into histograms could result in a loss of sensitivity. This work develops a NSBI framework for statistical inference, using neural networks to estimate probability density ratios, which enables the application to a full-scale analysis. It incorporates a large number of systematic uncertainties, quantifies the uncertainty due to the finite number of events in training samples, develops a method to construct confidence intervals, and demonstrates a series of intermediate diagnostic checks that can be performed to validate the robustness of the method. As an example, the power and feasibility of the method are assessed on simulated data for a simplified version of an off-shell Higgs boson couplings measurement in the four-lepton final states. This approach represents an extension to the standard statistical methodology used by the experiments at the Large Hadron Collider, and can benefit many physics analyses.

frequentist statistics↗

DOE OSTI2022

Rashba effects in lead-free ferroelectric semiconductor [CH 3 PH 3 ]SnBr 3

Here, first-principles density functional theory computations are used to predict Rashba effects cofunctional with ferroelectricity in a recently synthesized lead-free hybrid organic-inorganic perovskite MPSnBr 3 (MP=methylphosphonium, [CH 3 PH 3 ] + ). The ground state of the material is polar monoclinic with calculated spontaneous polarization of 3.01 µC/cm 2 . It exhibits near band edges spin-splitting of up to 3.3 meV and Rashba coefficient up to 0.62 eV Å. The spin textures have different topology in the conduction and valence band, which originates from the difference in the spin-momentum coupling strengths. They occur in two orthogonal planes of the Brillouin zone and are coupled to the direction of spontaneous polarization. These features persist at a finite temperature of 293 K. At 333 K, that is above monoclinic to orthorhombic phase transition, spontaneous polarization is reduced to 0.15 µC/cm 2 , while the maximum spin splitting and Rashba coefficient reduce slightly to the value of 2.9 meV and 0.41 eV Å, respectively. The spin textures remain coupled with the polarization direction. We investigate the dependence of the aforementioned properties on the choice of computational methodology to extend the first-principles predictions to include finite temperature effects. We find that the predictions are sensitive to the methodology. Our study reveals the potential of MPSnBr 3 for low-temperature applications in spintronics and quantum computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Summary of DASSH-CFD Inter-Assembly Heat Transfer Comparison

Fast reactor core design requires integration of detailed power distributions obtained from neutronics models and thermal fluids calculations to determine temperature distributions and flow conditions. During the design phase, calculations may be repeated as specifications change and computational expense must be balanced with solution accuracy, creating an opportunity for the use of intermediate-fidelity codes. To that end, the Ducted Assembly Steady-State Heat Transfer Software (DASSH) has been developed at Argonne National Laboratory to perform full-core, steady state coolant and fuel pin temperature calculations in reactors consisting of hexagonal, ducted assemblies. DASSH is a first-order, finite volume subchannel code based on methodologies initially introduced in the legacy thermal hydraulics codes SUPERENERGY-2 and SE2-ANL. It can work coupled with the Argonne Reactor Computational (ARC) code suite to obtain neutron and gamma power distributions based on neutron transport solutions and features many improvements and new capabilities compared to its predecessors. DASSH calculates temperatures by balancing energy between subchannels and relies on correlations to account for flow distribution and coolant mixing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Calculating Methane Emissions from Offshore Facilities Using Bottom-Up Methods

With changing demands in regulation, understanding methane emissions from offshore oil and gas production infrastructure has become increasingly important. Reported emissions from facilities in the Gulf of Mexico range from zero to thousands of tons of methane per hour, but these is currently no clear understanding of how this range compares to expected emissions from normally operating facilities. To generate realistic emission estimates, we create two bottom-up models that simulate emissions from facilities operating in the Gulf of Mexico. We estimate type 1 prototypical facilities (typically unmanned, older, lower-producing platforms in shallow water with little processing equipment, compressors, or storage tanks) to emit an average of 13 kg CH 4 h −1 , which corresponds to a loss of 2.7% of the average facility production. Type 2 prototypical facilities (continuously manned, higher production and operate in deeper water with processing equipment, oil storage tanks, compressors and power generation) emit an average of 88 kg CH 4 h −1 , which corresponds to a loss of 2.5% of production. The average measured emission from type 1 facilities was 18 kg CH 4 h −1 with a median production loss estimated at 8%. The average measured emission from type 2 facilities was 36 kg CH 4 h −1 with a median production loss estimated at 2.4%. Using emission factors that consider the long-tail emission distribution partly reconciles the difference between modelled and measured emission estimates, but we suggest the current the fugitive emission estimate may be an underestimate and more data on the number and size of fugitive emissions could explain differences between the modelled and measured emission estimate. We suggest the bottom-up approach described here that uses production data coupled with facility equipment could be used to identify facilities that have abnormally large measured emissions, caused by methodological failure or larger than expected fugitive emissions, which should be targeted for further evaluation resulting in remeasurement or identification of source type so that a more accurate estimates can be made on the absolute emission.

bottom-up↗

DOE OSTI2025

Ambient field seismology in critical zone hydrological sciences

Passive ambient noise monitoring is an emerging tool in environmental seismology, leveraging the ambient seismic field to assess temporal variations in shallow subsurface properties. This review focuses on the potential and challenges of using scattered coda waves from noise correlation functions to monitor critical zone dynamics. The sensitivity of seismic velocities to various environmental factors, including precipitation, snowmelt, atmospheric pressure, and groundwater fluctuations, underscores the method’s versatility. While coda waves excel in detecting subtle changes due to their scattered nature, ballistic waves provide higher spatial resolution, albeit with challenges in source stability. Advances in seismic sensing, including distributed acoustic sensing and low-cost geophone networks, have enabled high-resolution monitoring of hydrological processes, subsurface deformation, and seismic hazards. Integrating seismic data with hydrological models provides insights into water storage, pore pressure changes, and soil moisture dynamics. However, limitations in spatial resolution, calibration with ground truth data, and coupled effects between environmental factors remain key challenges. This review emphasizes the importance of interdisciplinary approaches in refining methodologies, enhancing sensor deployments, and addressing data gaps. Passive seismic monitoring offers opportunities to understand critical zone processes and their broader impacts on seismic hazards and environmental sustainability.

58 GEOSCIENCES↗

NASA NTRS1990

A comparison of analytical results for 20 K LOX/hydrogen instabilities

Test data from NASA Lewis' Effect of Thrust Per Element on Combustion Stability Characteristics of Hydrogen-Oxygen Rocket Engines test program are used to validate two recently released stability analysis tools. The first tool is a design methodology called ROCCID (ROCket Combustor Interactive Design). ROCCID is an interactive design and analysis methodology that uses existing performance and combustion stability analysis codes. The second tool is HICCIP (High frequency Injection Coupled Combustion Instability Program). HICCIP is a recently developed combustion stability analysis model. Using a matrix of models, results from analytic comparisons with 20 K LOX/H2 experimental data are presented.

Klem, Mark D.↗

NASA NTRS1990

A comparison of analytical results for 20 K LOX/hydrogen instabilities

Klem, Mark D.↗

NASA NTRS1992

Progress in integrated-circuit horn antennas for receiver applications. Part 1: Antenna design

The purpose of this work is to present a systematic method for the design of multimode quasi-integrated horn antennas. The design methodology is based on the Gaussian beam approach and the structures are optimized for achieving maximum fundamental Gaussian coupling efficiency. For this purpose, a hybrid technique is employed in which the integrated part of the antennas is treated using full-wave analysis, whereas the machined part is treated using an approximate method. This results in a simple and efficient design process. The developed design procedure has been applied for the design of a 20, a 23, and a 25 dB quasi-integrated horn antennas, all with a Gaussian coupling efficiency exceeding 97 percent. The designed antennas have been tested and characterized using both full-wave analysis and 90 GHz/370 GHz measurements.

Eleftheriades, George V.↗

NASA NTRS1993

Numerical parametric studies of spray combustion instability

A coupled numerical algorithm has been developed for studies of combustion instabilities in spray-driven liquid rocket engines. The model couples gas and liquid phase physics using the method of fractional steps. Also introduced is a novel, efficient methodology for accounting for spray formation through direct solution of liquid phase equations. Preliminary parametric studies show marked sensitivity of spray penetration and geometry to droplet diameter, considerations of liquid core, and acoustic interactions. Less sensitivity was shown to the combustion model type although more rigorous (multi-step) formulations may be needed for the differences to become apparent.

Pindera, M. Z.↗

NASA NTRS1992

Making the Hubble Space Telescope servicing mission safe

This paper will detail how the Hubble Space Telescope (HST) system safety program is conducted. Numerous safety analyses are conducted through the various phases of design, test, and fabrication, and results are presented to NASA management for discussion during dedicated safety reviews. This paper will then address the system safety assessment and risk analysis methodologies used (i.e. hazard analysis, fault tree analysis, and failure modes and effects analysis), and how they are coupled with enginering and test analyses for a 'synergistic picture' of the system. Some preliminary safety analysis results, showing the relationship between hazard identification, control or abatement, and finally control verification, will be presented as examples of this safety process.

Bahr, N. J.↗

NASA NTRS1995

An Adaptive Semi-Implicit Scheme for Simulations of Unsteady Viscous Compressible Flows

A numerical scheme for simulation of unsteady, viscous, compressible flows is considered. The scheme employs an explicit discretization of the inviscid terms of the Navier-Stokes equations and an implicit discretization of the viscous terms. The discretization is second order accurate in both space and time. Under appropriate assumptions, the implicit system of equations can be decoupled into two linear systems of reduced rank. These are solved efficiently using a Gauss-Seidel method with multigrid convergence acceleration. When coupled with a solution-adaptive mesh refinement technique, the hybrid explicit-implicit scheme provides an effective methodology for accurate simulations of unsteady viscous flows. The methodology is demonstrated for both body-fitted structured grids and for rectangular (Cartesian) grids.

Steinthorsson, Erlendur↗

NASA NTRS1965

Human Tracking Performance in Uncoupled and Coupled Two-Axis Systems

This report presents tile results of an experimental and analytical study of human performance in uncoupled and coupled control systems. Human pilot performance in single and two-axis systems was mathematically modeled by linear second-order describing functions. Model parameters were determined using model matching techniques. Analysis of the models showed that the amplitude ratio and phase lead of the describing function increased with training indicating an increase in open loop bandwidth. The phase margin also decreased with training. Increasing the plant lag time constant resulted in an increase in the model lead time constant and a decrease in the zero frequency gain. No significant difference was found to exist in the normalized tracking error per axis between the two-axis tasks and the single-axis tasks. However tile model lead time constant was significantly greater in two-axis tracking. Manual tracking of two-axis systems with cross-coupling was studied experimentally and analytically. Approximate methods for modeling two-axis performance were developed and checked using a precise spectral analysis approach. Coupled and uncoupled, symmetrical and asymmetrical two-axis performance was compared. The results show that modeling of cross-coupled systems is feasible and that trained subjects are capable of decoupling the axes of some systems. A methodology study compared the identification performance of continuous, iterative, and extrapolation model matching techniques. An iterative technique employing sensitivity equations for the generation of influence coefficients was found to be the best technique due to its excellent identification accuracy and ease of implementation. Convergence in iterative techniques can be improved substantially by equalizing the parameter adjustment rates and limiting the maximum correction per iteration.

Todosiev, E. P.↗

NASA NTRS2017

A Method for Snow Reanalysis: The Sierra Nevada (USA) Example

This work presents a state-of-the art methodology for constructing snow water equivalent (SWE) reanalysis. The method is comprised of two main components: (1) a coupled land surface model and snow depletion curve model, which is used to generate an ensemble of predictions of SWE and snow cover area for a given set of (uncertain) inputs, and (2) a reanalysis step, which updates estimation variables to be consistent with the satellite observed depletion of the fractional snow cover time series. This method was applied over the Sierra Nevada (USA) based on the assimilation of remotely sensed fractional snow covered area data from the Landsat 5-8 record (1985-2016). The verified dataset (based on a comparison with over 9000 station years of in situ data) exhibited mean and root-mean-square errors less than 3 and 13 cm, respectively, and correlation greater than 0.95 compared with in situ SWE observations. The method (fully Bayesian), resolution (daily, 90-meter), temporal extent (31 years), and accuracy provide a unique dataset for investigating snow processes. This presentation illustrates how the reanalysis dataset was used to provide a basic accounting of the stored snowpack water in the Sierra Nevada over the last 31 years and ultimately improve real-time streamflow predictions.

Bayesian↗

NASA NTRS2021

A Study of the Pope-Osborne Angular Momentum Synthesis Theory (POAMS) Including a Mathematical Reformulation and Validation Experiment

This Technical Memorandum records the results of research performed by NASA MSFC under a Space Act Agreement with Quantum Machines, LLC. (SAA8-1519855), signed July 1, 2015. The Pope-Osborne Angular Momentum Synthesis theory (POAMS) was evaluated and reformulated into a form which predicted a non-Newtonian spin-coupled force used to conceive and perform experiments. Rudimentary and preliminary data appears consistent with the predictions of a spin-coupled force based on the alignment of nucleons, but additional research on the theory and experiments with careful methodologies and measurements needs to be conducted. Experiments with better measurements may be realized if effective methods for inducing nuclear alignment in spin active materials can be devised.

POAMS↗

DOE OSTI2021

Systematic Enterprise Risk Management by Integrating the RISMC Toolkit and Cost-Benefit Analysis (Final Report)

The goal of this research is to theorize and quantify the relationships between safety and the financial performance of nuclear power plants (NPPs). The Socio-Technical Risk Analysis (SoTeRiA) theoretical framework, which connects the social aspects (e.g., safety culture) and structural features (e.g., safety practices) of an organization with organizational safety and financial risks, is used to theorize the direct and indirect relationships between safety and the financial performance of NPPs. An Integrated Enterprise Risk Management (I-ERM) methodological framework is developed to operationalize SoTeRiA to quantify NPP safety and financial performance in a unified platform where their underlying physical degradation mechanisms, coupled with maintenance performance (considering human and organizational factors), are explicitly incorporated to depict the interconnections and dependencies between safety and financial performance. In this study, NPP safety refers to both occupational safety and system safety (estimated from Probabilistic Risk Assessment, PRA), and financial performance refers to the monetary values associated with NPP operation and maintenance (O&M) strategies. This report covers a case study demonstrating the feasibility of the I-ERM methodological framework. More detailed development of one of the I-ERM modules, i.e., Probabilistic Physics-of-Failure (PPoF) analysis, and its connection with other I-ERM modules is demonstrated in a second case study. The outcome of this research will help NPP decision-makers create cost-saving maintenance strategies while maintaining safety by providing cost- and risk-informed recommendations regarding maintenance work processes and operational strategies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗