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DOE OSTI2024

The Foundational Industrial Energy Dataset (FIED): Open-Source Data on Industrial Facilities

The state of data on industrial energy use has co-evolved over several decades with the demands of industrial energy analysis. The most recent development - analysis in support of decarbonizing the industrial sector - has changed the characteristics of industrial data that are useful for analysts and model developers. Although data and its collection processes may be cast from a conventional viewpoint as objective and free from the influence of social dynamics, this provides an incomplete picture of not only the processes by which information is generated, but also the limitations and opportunities of data to be useful for analysis. The foundational industry energy data set (FIED) is a result of the confluence of trends in open data and the demand for higher resolution industrial energy analysis. The general approach to compiling the FIED involves accessing, filtering, and formatting data published by federal organizations on the Internet for public use. Unlike most industrial energy datasets, which are published by the U.S. Energy Information Administration (EIA), the FIED relies on core datasets from the U.S. Environmental Protection Agency (EPA). The FIED addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization - including estimates of energy use, greenhouse gas emissions, and design capacities - for facilities that are identified by latitude and longitude. This enables local-level analysis of existing combustion equipment, as well as regional comparisons with traditional industrial energy data estimates. The report summarizes the general logic behind compiling the FIED. The FIED itself and its Python code are available from OpenEI and GitHub, respectively.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1992

Aerodynamic Spring and Damping of Free-Pitching Tips on a Semispan Wing

A test was conducted in the NASA Ames 7- by 10-Foot Wind Tunnel to derive aerodynamic spring and damping estimates for free-pitching tips on a semispan wing. The test model was a rectangular planform semispan wing with wing tips that had a single rigid-body pitch degree of freedom with respect to the inboard wing. A number of different tip planform geometries were tested, incorporating a range of quarter-chord sweep angles and taper ratios. The wing-tip dynamic response characteristics were measured at several wing angles of attack and tunnel dynamic pressures. The tip oscillations were initiated by releasing the tips from prescribed angles of attack. A new method to isolate Coulomb damping from aerodynamic damping from these tip-motion time histories is developed and applied. Correlations were performed between the experimentally derived wing-tip aerodynamic spring and damping values and predictions from a semiempirical analysis based on steady-state tip aerodynamic loads.

Young, Larry A.↗

DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantum magnetism in the frustrated square lattice oxyhalides YbBi 2 IO 4 and YbBi 2 ClO 4

Square-lattice systems offer a direct route for realizing two-dimensional (2D) quantum magnetism with frustration induced by competing interactions. In this work, the square lattice materials YbBi 2 IO 4 and YbBi 2 ClO 4 were investigated using a combination of magnetization and specific-heat measurements on polycrystalline samples. Specific-heat measurements provide evidence for long-range magnetic order below $T$ N = 0.21 K (0.25 K) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). On the other hand, a rather broad maximum is found in the temperature-dependent magnetic susceptibility, located at $T$ max = 0.33 K (0.38 K) in YbBi 2 IO 4 (YbBi 2 ClO 4 ), consistent with the quasi-2D magnetism expected for the large separation between the magnetic layers. Estimation of the magnetic entropy supports the expected Kramers' doublet ground state for Yb 3+ and the observed paramagnetic behavior is consistent with a well-isolated doublet. Roughly two-thirds of the entropy is consumed above $T$ N , due to a combination of the quasi-2D behavior and magnetic frustration. The impact of frustration is examined from the viewpoint of a simplified $J$ 1 -$J$ 2 square lattice model, which is frustrated for antiferromagnetic interactions. Specifically, a high-temperature series expansion analysis of the temperature-dependent specific-heat and magnetization data yields $J$ 2 /$J$ 1 = 0.30 (=0.23) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). In conclusion, this simplified analysis suggests strong frustration that should promote significant quantum fluctuations in these compounds, and thus motivates future work on the static and dynamic magnetic properties of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid– solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Observer-Based Magnetic Bearing Controller Developed for Aerospace Flywheels

A prototype of a versatile, observer-based magnetic bearing controller for aerospace flywheels was successfully developed and demonstrated on a magnetic bearing test rig (see the photograph) and an actual flywheel module. The objective of this development included a fast, yet low risk, control development process, and a robust, high-performance controller for a large variety of flywheels. This required a good system model, an efficient development procedure, and a model-based controller that addressed the key problems associated with flywheel and bearing imbalance, sensor error, and vibration. The model used in this control development and tuning procedure included the flexible rotor dynamics and motor-induced vibrations. Such a model was essential for low-risk scheduling of speed-dependent control parameters and for reliable evaluation of novel control strategies. The successfully tested control prototype utilized an extended Kalman filter to estimate the true rotor principal-axis motion from the raw sensor position feedback. For control refinement, the extended Kalman filter also estimated and eliminated the combined effects of mass-imbalance and sensor runouts from the input data. A key advantage of the design based on the extended Kalman filter is its ability to accurately estimate both the rotor's principal-axis position and gyroscopic rates with the least amount of phase lag. This is important for control parameter scheduling to dampen the gyroscopic motions. Because of large uncertainties in the magnetic bearing and imbalance characteristics, this state-estimation scheme alone is insufficient for containing the rotor motion within the desired 1-mil excursion radius. A nonlinear gain adjustment based on an estimation of the principal-axis orbit size was needed to provide a coarse (nonoptimal), but robust, control of the orbit growth. Control current minimization was achieved with a (steepest gradient) search of synchronous errors in the principal-axis position input data. Actual flywheel tests of this observer-based controller (developed entirely in-house) at the NASA Glenn Research Center showed that the model correctly predicted the rotor orbit growth as a function of rotational speed, and it demonstrated the capability of gain adjustments to arrest this growth. Data from these tests on an actual flywheel module spun to 26,000 rpm proved that the controller was able to contain the shaft motion to within much less than 0.5 mils of radial excursion with axis currents less than 300 mA in root-mean-square estimate. The test speed range was limited because of thermal expansion concerns for this particular flywheel unit, not because of any deficiency in the controller. Simulations for this unit indicated that the controller should be robust up to its top operating speed of 60,000 rpm. Aside from these important achievements, and most significantly, it took less than 1 week to adapt this controller from the simple test rig to the actual flywheel and to demonstrate full five-axis levitation and control. This demonstration showed that both the controller and the model-based development and tuning framework are easily adaptable to a wide range of rotors and bearing configurations and, hence, are capable of reducing design risks and costs for many future flywheel technology developments.

Le, Dzu K.↗

NASA NTRS2012

An In-Depth Study of the Abundance Pattern in the Hot Interstellar Medium in NGC 4649

We present our X-ray imaging spectroscopic analysis of data from deep Suzuku and XMM-Newton Observatory exposures of the Virgo Cluster elliptical galaxy NGC 4649 (M60), focusing on the abundance pattern in the hot interstellar medium (ISM). All measured elements show a radial decline in abundance, with the possible exception of O. We construct steady state solutions to the chemical evolution equations that include infall in addition to stellar mass return and SNIa enrichment, and consider recently published SNIa yields. By adjusting a single model parameter to obtain a match to the global abundance pattern in NGC 4649 we infer that accretion of subsolar metallicity external gas has reduced the overall ISM metallicity and diluted the effectiveness of SNIa to skew the pattern towards low alpha/Fe ratios, and estimate the combination of SNIa rate and level of dilution. Evidently, newly-introduced gas is heated as it is integrated into. and interacts with, the hot gas that is already present. These results indicate a complex flow and enrichment history for NGC 4649, reflecting the continual evolution of elliptical galaxies beyond the formation epoch. The heating and circulation of accreted gas may help reconcile this dynamic history with the mostly passive evolution of elliptical stellar populations. In an appendix we examine the effects of the recent updated atomic database AtomDB in spectral fitting of thermal plasmas with hot ISM temperatures in the elliptical galaxy range.

Lowenstein, Michael↗

NASA NTRS2021

Analysis of Arc Welding Process in Space

This work is motivated by NASA plans to conduct welding experiments on the ISS. It is expected that deployment of welding and additive manufacturing technologies in the space environment has the potential to revolutionise how orbiting platforms are designed, manufactured, and assembled. However, the structure, composition and quality of a weld is extremely dependent on the environment and can be difficult to control in space. Shielding gases would also be tough to manage as gases behave differently in zero gravity and airless environments. Additional points of concern are related to the spatter and sparks dynamics in space. Therefore, there is a need for a more basic understanding of welding processes by computational modelling. To provide such an insight we developed state of art models of the ARC torch, droplet detachment and transfer, and the melt pool build up using magnetohydrodynamics approximation and level set method for two-phase liquid metal/-gas flow modelling. Two finite element models were built using 2D axisymmetric geometry in COMSOL Multiphysics®: (i) stationary model of the ARC torch and (ii) dynamical model of droplet detachment and transfer. Both models demonstrate reasonable agreement with earlier experimental observations and high sensitivity to the temperature dependence of the thermophysical parameters on the system materials. The models were used to provide physical insight into ARC welding in various environments and geometries. It was shown, in particular, that there is a significant probability of gas bubbles trapping in the meltpool and a possibility of unbounded wondering of sparks in the welding chamber in zero gravity. In addition, we estimated metal evaporation rate that may be hazardous in the confined environment of the ISS. These issues raise concern of quality of the weld and safety for ISS applications.

ARC welding↗

DOE OSTI2026

Extending SLUSCHI for Automated Diffusion Calculations

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The effect of initial conditions on mixing transition of the Richtmyer–Meshkov instability

We investigate the late-time Richtmyer–Meshkov instability (RMI) growth of sinuous perturbations on an air/sulphur hexafluoride interface (Atwood number, A ~ 0.67 ) subjected to a Mach 1.2 planar shock wave at Los Alamos National Laboratory's vertical shock tube facility. Interface perturbations are established using a novel membraneless technique where cross-flowing air and SF 6 separated by an oscillating splitter plate create a perturbed density interface. The interface formed has multi-modal features and residual small perturbations, however, a dominant mode is still noticeable. The late-time perturbation growths scale with $ka_0$ initial conditions (where $k$ is the wavenumber and $a_0$ is the initial amplitude of the dominant mode) as measured at the pre-shock interface. Past nonlinear models based on potential-flow theory, heuristic/interpolation approaches, Padé approximants and numerical simulations are evaluated against present experimental results. Accounting for an explicit $ka_0$ dependence in Sadot et al.'s model, we propose an empirical rational function that captures the asymptotic behaviour of perturbation growth for a broad range of initial conditions ( 0.30 $≤ ka_0 ≤$ 0.86 ). The onset of mixing transition and its initial condition dependence are investigated with respect to the minimum state criterion ($Re =$ 1.6 $\times$ 10 5 ) for unsteady flows by Zhou. Earlier mixing transitions for higher ka0 initial conditions are noted from local and global Reynolds number estimates which are corroborated by the existence of an inertial sub-range and formation of mixing regions indicating the physical significance of the minimum state criterion in RMI flows. The transition is accompanied by the increasing teapot-like appearance of joint probability density functions of $p–q$ (invariants of the reduced velocity gradient tensor), establishing the technique as a useful tool for turbulence detection in two-dimensional diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Performance of a dynamic single bubbler in single and two-phase immiscible liquids

Ensuring nonproliferation and safeguards of special nuclear materials (SNM) is a critical aspect of advancing the nuclear fuel cycle. Traditional bubbler systems used to estimate liquid levels and densities in nuclear recycling processes have limitations, particularly in harsh environments where dip-tube corrosion and buildup necessitate frequent maintenance and recalibration. This study explores the Dynamic Single Bubbler (DSB) method, which utilizes a single dip-tube attached to a linear actuator to estimate liquid properties dynamically. This approach is extended to estimate liquid-liquid interfaces in immiscible liquids and employs a linear regression method to reduce uncertainties and improve accuracy. The DSB method achieved density estimate uncertainties of less than 0.5% and surface level estimate uncertainties typically under 0.5%, across various fluids including water, acetone, methanol, mineral oil, glycerol, and aqueous salt solutions. Results indicate that the DSB method provides accurate and robust estimates of liquid density and surface levels with minimal maintenance and without the need for calibration. Additionally, the method's applicability to immiscible liquids and various dip-tube geometries was demonstrated, showing promise for widespread use in nuclear and other industrial applications.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

DOE OSTI2021

Studying drought-induced forest mortality using high spatiotemporal resolution evapotranspiration data from thermal satellite imaging

Drought can have pervasive and wide-spread impacts to forest health, as evidenced in several severe events occurring over the recent decades. Extensive forest die-off due to drought can impair the ecological functioning of forests, impacting habitat, water yield and quality from forested lands, and altering forest fire dynamics and intensity. Satellite remote sensing provides an effective means for detecting and monitoring spatial patterns of forest mortality over large areas, exploiting free and open long-term image archives available at a range in spatial and temporal resolutions. While remotely sensed surface reflectances and vegetation indices have been widely used to study optical response of forest canopies to drought events, retrievals of evapotranspiration (ET) derived from thermal satellite imagery – particularly at resolutions approaching crown scale - can provide insights into cumulative tree stresses that can incite disease and trigger mortality. In this study, we applied a multi-sensor satellite data fusion approach to estimate daily 30-m resolution ET and an associated Evaporative Stress Index (ESI) to study drought-induced mortality in a temperate forest at the Missouri Ozark AmeriFlux (MOFLUX) site, located in the central United States. The study covered the period from 2010 to 2014, including an exceptional drought year of 2012. Modeled ET agreed well with eddy flux measurements from the MOFLUX tower, with average monthly relative errors of 15%. Plot-scale ESI, describing temporal anomalies in the ratio of actual-to-reference ET, was used as an index of relative forest health to investigate relationships between forest mortality and drought severity. ESI showed good agreement with observed predawn leaf water potential, especially during the drought year. Furthermore, plot-scale ESI was also correlated with the subsequent year's tree mortality, suggesting the importance of considering the forest health condition prior to drought when studying drought-induced forest impacts. This study demonstrates the utility of multi-year ET remote sensing data at the stand or plot scale as an indicator of forest health and as a predictor of future mortality due to drought.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Time-resolved observation of transient precursor state of CO on Ru(0001) using carbon K-edge spectroscopy

The transient dynamics of carbon monoxide (CO) molecules on a Ru(0001) surface following femtosecond optical laser pump excitation has been studied by monitoring changes in the unoccupied electronic structure using an ultrafast X-ray free-electron laser (FEL) probe. The particular symmetry of perpendicularly chemisorbed CO on the surface is exploited to investigate how the molecular orientation changes with time by varying the polarization of the FEL pulses. The time evolution of spectral features corresponding to the desorption precursor state was well distinguished due to the narrow line-width of the C K-edge in the X-ray absorption (XA) spectrum, illustrating that CO molecules in the precursor state rotated freely and resided on the surface for several picoseconds. Most of the CO molecules trapped in the precursor state ultimately cooled back down to the chemisorbed state, while we estimate that ~14.5 ± 4.9% of the molecules in the precursor state desorbed into the gas phase. Finally, it was also observed that chemisorbed CO molecules diffused over the metal surface from on-top sites toward highly coordinated sites. In addition, a new “vibrationally hot precursor” state was identified in the polarization-dependent XA spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Development of an open-source regional data assimilation system in PEcAn v. 1.7.2: application to carbon cycle reanalysis across the contiguous US using SIPNET

Abstract. The ability to monitor, understand, and predict the dynamics of the terrestrial carbon cycle requires the capacity to robustly and coherently synthesize multiple streams of information that each provide partial information about different pools and fluxes. In this study, we introduce a new terrestrial carbon cycle data assimilation system, built on the PEcAn model–data eco-informatics system, and its application for the development of a proof-of-concept carbon “reanalysis” product that harmonizes carbon pools (leaf, wood, soil) and fluxes (GPP, Ra, Rh, NEE) across the contiguous United States from 1986–2019. We first calibrated this system against plant trait and flux tower net ecosystem exchange (NEE) using a novel emulated hierarchical Bayesian approach. Next, we extended the Tobit–Wishart ensemble filter (TWEnF) state data assimilation (SDA) framework, a generalization of the common ensemble Kalman filter which accounts for censored data and provides a fully Bayesian estimate of model process error, to a regional-scale system with a calibrated localization. Combined with additional workflows for propagating parameter, initial condition, and driver uncertainty, this represents the most complete and robust uncertainty accounting available for terrestrial carbon models. Our initial reanalysis was run on an irregular grid of ∼ 500 points selected using a stratified sampling method to efficiently capture environmental heterogeneity. Remotely sensed observations of aboveground biomass (Landsat LandTrendr) and leaf area index (LAI) (MODIS MOD15) were sequentially assimilated into the SIPNET model. Reanalysis soil carbon, which was indirectly constrained based on modeled covariances, showed general agreement with SoilGrids, an independent soil carbon data product. Reanalysis NEE, which was constrained based on posterior ensemble weights, also showed good agreement with eddy flux tower NEE and reduced root mean square error (RMSE) compared to the calibrated forecast. Ultimately, PEcAn's new open-source regional data assimilation framework provides a scalable workflow for harmonizing multiple data constraints and providing a uniform synthetic platform for carbon monitoring, reporting, and verification (MRV) as well as accelerating terrestrial carbon cycle research.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

A Thermodynamic Paradigm for Studying Disease Vector’s Habitats & Life Cycles Using NASA’s NextGen Remote Sensing Instruments

Global public health is entering a new informational age through the use of spatial models of disease vector/host ecologies driven by the use of remotely sensed data to measure environmental and structural factors critical in determining disease vector habitats, distributions, life cycles, and host interactions. The vector habitat microclimates can be quantified in terms of the surface energy budget measured by satellites. The epidemiological equations (processes) can be adapted and modified to explicitly incorporate environmental factors and interfaces required by a specific disease and its vector/host cycle. Remote sensing can be used to measure or evaluate or estimate both environment (state functions) and interface (process functions). Remote sensing can be used to measure or evaluate or estimate both environment (state functions) and interface (process functions) defining vector habitats. The products of remote sensing can be integrated directly into the epidemiological equations to significantly enhance our understanding of disease vector’s life cycles and habitats. The next generation of NASA’s remote sensing instruments recently operational will provide a significant enhancement in our ability to study disease vector’s life cycles and habitats. Three new instruments have become operational on the International Space Station (ISS) In June 2018, ECOSTRESS (The ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station), a five channel, thermal IR instrument with 70 m resolution and approximately 4-5 day repeat cycle of day/night pairs along with DESISa hyperspectral sensor system 235 channels (between 400 and 1000 nanometers), 30 m resolution, and data only being acquired on demand. In November 2018. GEDI (Global Ecosystem Dynamics Investigation). GEDI is a high-resolution laser ranging of Earth’s forests and topography. These instruments set the stage for NASA’s new global designated observables set of remote sensing measurements collecting hyperspectral and multispectral thermal data called SBG (Surface Biology Geology). The SBG is currently in the planning stage. The availability and use of level 1-4 data products generated from these ISS instruments will be discussed.

thermodynamics↗

DOE OSTI2024

Scale effects on core design, fuel costs, and spent fuel volume of pressurized water reactors

The desire to improve the economic competitiveness and deployment pace of nuclear energy through modularization, manufacturing, and series production had led to the development of smaller size reactors. As the standard 17x17 fuel technology is mainly maintained in the pressurized water reactors (PWRs) category, this translates into a lower number of fuel assemblies in the core and sometimes a reduced fuel height. To assess the impact of such scale change in core design on fuel cycle cost and spent fuel volume, a scoping analysis tool is developed based on infinite lattice calculations, leakage, fuel management reduced models, and levelized unit cost of electricity (LCOE) estimate. As such, cost dynamics driven by fuel specific power, burnup, core leakage, feed, cycle length, fuel assembly height as well as uranium market data are captured with consistent set of assumptions and analysis methods. A selection of 5 reactor designs representative of leading PWR developers is assessed and compared. Pursuing higher specific powers and optimal burnups are highlighted as the main fuel cost reduction drivers, nevertheless, practical limitations and opportunities must be evaluated to establish the feasibility of such enhanced fuel operation. In consequence, a detailed core design is performed using SIMULATE3 code for 5 PWR variations including natural and forced coolant circulation modes, two reactor scales, power densities of 73, 112, and 123 kW/l and higher discharge burnups. Design and optimization are performed at the lattice level, for the reflector, and at the core loading level. Satisfactory steady-state operation including power distribution, coolant operating limits, and reactivity requirements are analyzed and reported in this paper. The fuel economics of the detailed core designs confirm the scoping analysis findings. Despite the unlocked power uprates in small PWRs, the achievable burnup for a given fuel specific power requires more enrichment and shorter fuel height results in higher fabrication costs per mass of fuel, which makes scaling down core size a more expensive endeavor on the fuel cycle front. Spent fuel volumes are reported for the PWRs designed in this paper. Furthermore, these volumes are driven by the core average discharge burnup regardless of the scale in consideration. Additional cost and core performance aspects related to heavy reflector gains, fuel-reflector substitution, and disposal cost policy in the U.S. are examined.

42 ENGINEERING↗

DOE OSTI2020

After the hurricane: Validating a resilience assessment methodology

With increasing utility grid outages in the United States, there is growing interest in assessing risk and developing mitigation strategies to reduce the impact of grid outages. Working with the U.S. Air Force, the U.S. Department of Energy's National Renewable Energy Laboratory (NREL) developed a replicable energy resilience assessment methodology and investment decision tool to: (1) identify and score hazards and vulnerabilities at the site level; (2) analyze risks to energy infrastructure; and (3) identify and prioritize energy resilience investments. This work improves on existing resilience assessment methodologies and tools by combining a bottom-up, all-hazards assessment methodology with top-down geographic information system mapping capabilities to provide an innovative, dynamic tool for identifying and prioritizing actionable solutions. This process combines probabilistic forecasting with an iterative approach for continuously updating and reassessing risks to address temporal dynamism. Relationships among systems are modeled and visualized to estimate the effectiveness of resilience actions across multiple interdependent systems and inform financial priorities through cost-difficulty-impact trade-offs. The approach is validated in a case study at Tyndall Air Force Base (AFB) in Florida, which experienced a Category 5 hurricane in 2018. The risks and mitigation strategies identified pre-hurricane are compared with post-hurricane, realized impacts. The assessment effectively identifies risks and actions to increase site energy resilience, but the methodology can be enhanced though greater consideration of the interdependencies between the energy system and related systems like transportation, communication, and food/water systems, which impact the recovery of the energy system and the base.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli

Amphiphilic monolayers composed of end groups with distinct polar and nonpolar functional groups offer rapid and reversible interfacial adaptation in response to environmental stimuli such as a change in interfacial medium polarity. We have synthesized and characterized a suite of monolayers with functional groups of competing polarity designed to reconfigure their interfacial chemical composition in response to solvent polarity. In these films, the end group is designed to be able to reorient and expose the functional groups that minimize the interfacial free energy between the film and the environment. Using a combination of spectroscopic, computational, and wettability studies, we have investigated the responsive interfacial behavior of different end groups upon exposure to environments with varying polarities. Contact angle measurements across a series of polar and dispersive probe liquids reveal trends that reflect the underlying molecular flexibility and composition. Vibrational sum frequency generation (SFG) spectroscopy and atomistic molecular dynamics (MD) simulations confirm solvent-driven reorientation of the end groups, with restructuring observed at the interface. To quantify these effects, we have developed a surface energy calculation model that incorporates solvent-induced surface rearrangements into the estimations. Our findings reveal a strong dependence of surface energy and switching behavior on the length and flexibility of the functionalities in the end group, which affects the exposure of certain interfacial compositions under different solvents. These results offer new insights into the design of adaptive monolayers and provide a framework for evaluating solvent-responsive surfaces.

functional groups↗