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DOE OSTI2021

Self-calibrating the look-elsewhere effect: fast evaluation of the statistical significance using peak heights

In experiments where one searches a large parameter space for an anomaly, one often finds many spurious noise-induced peaks in the likelihood. This is known as the look-elsewhere effect, and must be corrected for when performing statistical analysis. Here, this paper introduces a method to calibrate the false alarm probability (FAP), or p-value, for a given dataset by considering the heights of the highest peaks in the likelihood. Specifically, we derive an equation relating the global p-value to the rank and height of local maxima. In the simplest form of self-calibration, the look-elsewhere-corrected $\chi^2$ of a physical peak is approximated by the $\chi^2$ of the peak minus the $\chi^2$ of the highest noise-induced peak, with accuracy improved by considering lower peaks. In contrast to alternative methods, this approach has negligible computational cost as peaks in the likelihood are a byproduct of every peak-search analysis. We apply to examples from astronomy, including planet detection, periodograms, and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Evaluating the Effect of Electrolyte Additive Functionalities on NMC622/Si Cell Performance

Unstable electrode/electrolyte interface is the major cause of degradation for silicon (Si)-based anodes for lithium (Li)-ion batteries. Development of functional electrolyte additives can provide a viable path toward stabilizing the dynamic Si/electrolyte interface, which will benefit the development of high energy density Li-ion batteries. Here, we evaluate polymerizable electrolyte additives with varying functional groups (fluorocarbon, thiophosphate, and fluorophosphazene). The additives are examined using LiNi 0.6 Mn 0.2 Co 0.2 O 2 /Si full cells where the cycle performance and impedance are measured. Electrochemical tests show that the fluorine-containing additives provide better passivation at the Si electrode, leading to enhanced full cell performance. Here, among the three additives examined, best electrochemical performance is observed from the fluorocarbon-containing compound, followed by fluorophosphazene- and thiophosphate-containing compounds. Characterization of the solid electrolyte interphase (SEI) on cycled electrodes using Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) reveal that higher concentration of fluorine and lithium oxide, and lower concentration of carbonate and organic species correlate with enhanced electrochemical performance.

25 ENERGY STORAGE↗

DOE OSTI2024

Evaluating the Effectiveness of Retrieval-Augmented Large Language Models in Scientific Document Reasoning

Despite the dramatic progress in Large Language Model (LLM) development, LLMs often provide seemingly plausible but not factual information, often referred as hallucinations. Retrieval-augmented LLMs provide a non-parametric approach to solve these issues by retrieving relevant information from external data sources and augment the training process. These models helps to trace evidence from an externally provided knowledge base allowing the model predictions to be better interpreted and verified. In this work, we critically evaluate these models in their ability to perform in scientific document reasoning tasks. To this end, we tuned multiple such model variants with science-focused instructions and evaluated them on a scientific document reasoning benchmark for the usefulness of the retrieved document passages. Our findings suggest that models justify predictions in science tasks with fabricated evidence and leveraging scientific corpus as pretraining data does not alleviate the risk of evidence fabrication.

• Artificial intelligence (AI) / machine learning ↗

DOE OSTI2025

An Optothermal Raman Model Accounting for Convection, Radiation, and Substrate Effects for Evaluation of the Thermal Conductivity of Two‐Dimensional Coatings

Thermal conductivity of two‐dimensional (2D) materials is important to characterize as this will govern thermal transport physics in the various thermal and energy applications benefitting from the unique properties of these materials. Here, analytical and numerical techniques are presented to determine the thermal conductivity and interfacial conductance of a 2D material coating using confocal micro‐Raman spectroscopy as a noncontact diagnostic. While several methods have been proposed for calculating the values of thermal conductivity, interfacial conductance, and spatial temperature profile, these models often do not consider effects of radiation, convection, and substrate resistance on the temperature and heat flux profiles. We present a model to calculate the thermal conductivity and interfacial conductance which accounts for convection, radiation, and substrate effects to characterize a variety of 2D material coatings, which is demonstrated using large area graphene transferred onto copper and nickel substrates. Convection and radiation effects are found to have a negligible effect on the temperature profile of supported coatings, while the substrate effects have a considerable effect and therefore impact the quantification of thermal conductivity and interfacial conductance in addition to limiting the spatial resolution of the technique. These findings will allow for more accurate and reproducible extraction of the thermal conductivity of graphene and other 2D material coatings when employing noncontact optothermal Raman spectroscopy methods.

2D coatings↗

DOE OSTI2022

The Global Atmosphere‐aerosol Model ICON‐A‐HAM2.3–Initial Model Evaluation and Effects of Radiation Balance Tuning on Aerosol Optical Thickness

Abstract The Hamburg Aerosol Module version 2.3 (HAM2.3) from the ECHAM6.3‐HAM2.3 global atmosphere‐aerosol model is coupled to the recently developed icosahedral nonhydrostatic ICON‐A (icon‐aes‐1.3.00) global atmosphere model to yield the new ICON‐A‐HAM2.3 atmosphere‐aerosol model. The ICON‐A and ECHAM6.3 host models use different dynamical cores, parameterizations of vertical mixing due to sub‐grid scale turbulence, and parameter settings for radiation balance tuning. Here, we study the role of the different host models for simulated aerosol optical thickness (AOT) and evaluate impacts of using HAM2.3 and the ECHAM6‐HAM2.3 two‐moment cloud microphysics scheme on several meteorological variables. Sensitivity runs show that a positive AOT bias over the subtropical oceans is remedied in ICON‐A‐HAM2.3 because of a different default setting of a parameter in the moist convection parameterization of the host models. The global mean AOT is biased low compared to MODIS satellite instrument retrievals in ICON‐A‐HAM2.3 and ECHAM6.3‐HAM2.3, but the bias is larger in ICON‐A‐HAM2.3 because negative AOT biases over the Amazon, the African rain forest, and the northern Indian Ocean are no longer compensated by high biases over the sub‐tropical oceans. ICON‐A‐HAM2.3 shows a moderate improvement with respect to AOT observations at AERONET sites. A multivariable bias score combining biases of several meteorological variables into a single number is larger in ICON‐A‐HAM2.3 compared to standard ICON‐A and standard ECHAM6.3. In the tropics, this multivariable bias is of similar magnitude in ICON‐A‐HAM2.3 and in ECHAM6.3‐HAM2.3. In the extra‐tropics, a smaller multivariable bias is found for ICON‐A‐HAM2.3 than for ECHAM6.3‐HAM2.3.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Evaluating the Effects of Detector Modeling Uncertainties on Sterile Neutrino Oscillation Analysis with the ICARUS Detector

he ICARUS T600 LArTPC detector was refurbished after an initial run at the underground LNGS labs and is currently taking data within its experimental hall at Fermilab after full commissioning. Regular data taking began in May 2021 with neutrinos from the Booster Neutrino Beam (BNB) and the Neutrinos at the Main Injector (NuMI) off-axis beam. As the far detector of the Short-Baseline Neutrino (SBN) Program, the ICARUS detector's capability in searching for both muon neutrino disappearance and electron neutrino appearance will allow for unprecedented sensitivity to light sterile neutrinos with eV-scale mass. The ultimate sensitivity of the detector to sterile neutrino oscillations depends on the understanding of the detector response and the uncertainties remaining after calibrating the detector model. This poster will review how detector-model-related uncertainties are quantified, evaluated and their impact on expected sterile neutrino oscillation sensitivities using the existing ICARUS data. The work pursued here is broadly applicable to other ICARUS analysis pathways such as neutrino-argon cross-sections and Beyond the Standard Model physics searches. It will finally discuss improvement pathways to reduce the systematic uncertainties to the level needed for the joint sterile neutrino oscillation analysis with the Short Baseline Near Detector (SBND) within the SBN Program.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Evaluating the effects of a low-carbon energy transition on existing U.S. fossil energy communities

On-going efforts and the growing movement to transition from our current energy systems towards low-carbon and renewable sources have uncovered a range of challenges and concerns communities may face under this transition. An understanding of the current relationships and dynamics within communities can offer critical insights that stakeholders, as well as decision and policy makers can use to better support and affect the outcome of these transitions. To support this need, the National Energy Technology Laboratory has been developing a data-driven framework to aid in the characterization of fossil energy communities across the U.S. and offer insights to comprehensively address energy transaction concerns by different stakeholder groups and various stages associated with a low-carbon energy system. This presentation will offer details on our current work to integrate multiple environmental, social, and economic data variables, as well as key trends and insights that are being used to characterize these communities at a local and regional scale. These insights will be used to evaluate with alternative opportunities, including, but not limited to, hydrogen, rare earth elements and critical minerals, and energy storage, that could be aid in the transition for these communities from conventional energy resources.

Bauer, Jennifer↗

DOE OSTI2020

Method for Evaluating Irradiation Effects on Flow Stress in Fe-9%Cr ODS Using TEM In Situ Cantilevers

Transmission electron microscopic (TEM) in situ mechanical testing has become a widely utilized tool for simultaneously measuring mechanical properties and understanding fundamental deformation mechanisms in irradiated and nuclear materials. Although tensile and compression specimen geometries are amongst the most common, opportunities remain for investigating alternative geometries that could provide unique insights into the plasticity of irradiated materials. This research demonstrates a new TEM in situ cantilever beam configuration. Cantilevers are produced from as-received and proton irradiated (1 dpa, 500°C) Fe-9%Cr oxide dispersion strengthened (ODS) steel. Flow stress is measured using a TEM in situ depth-sensing mechanical testing holder. A 200 MPa increase in flow stress is measured due to irradiation. Size effects arise when the intrinsic (i.e. microstructural) size approaches the extrinsic (i.e. external dimensions) size and can be described using a power law relationship as a function of the material microstructure and cantilever dimensions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Numerical modeling of electromagnetic field spatiotemporal evolution to evaluate the effects on calcium carbonate crystallization

Calcium carbonate (CaCO 3 ) scaling is a significant impediment to water systems. Electromagnetic field (EMF) treatment is a promising approach to control scaling owing to its simplicity and low or no energy requirements. However, the underlying mechanisms by which EMF impacts CaCO 3 crystallization remain unclear due to the challenges in measuring the EMFs in feed solutions and the lack of a fundamental understanding of the applied EMFs and the observed physicochemical phenomena. To fill this knowledge gap, a high-fidelity COMSOL model was first developed to simulate EMFs in bulk solutions for three alternating current-induced EMF devices with different configurations and properties. These were then integrated with experimental data to unveil the underlying mechanism by which applied EMFs alter the physicochemical processes. The study revealed that even low-strength EMFs (e.g., electric fields <0.15 V/m and magnetic fields <0.03 mT) promoted CaCO 3 precipitation in bulk solutions. The electric fields created by these EMF devices resulted in higher Lorentz force compared to their induced magnetic fields. In conclusion, the methodology of this study offers the capability to predict the effectiveness of different EMF devices in facilitating crystallization processes, and these mechanistic insights lay the foundation for the smart design of EMF devices for diverse water treatment applications.

COMSOL simulation↗

DOE OSTI2024

Agent-based modeling to evaluate the effects of harvesting biomass and hunting on ring-necked pheasant ( Phasianus colchicus ) populations

As the US strives to divest from fossil fuels, dedicated energy crops have increased in popularity because of their potential to serve as a renewable source of transportation fuel and biomass-generated electricity. Whereas the impacts of crop agriculture on biodiversity have been well-documented, less is known about the potential impacts that growing bioenergy crops could have on wildlife. Here we look specifically at the ring-necked pheasant (Phasianus colchicus) and how pheasant populations may be influenced by growing and harvesting bioenergy crops. We explored effects of temporal harvest strategies at the field scale on biomass yield and pheasant population size. To investigate, we developed an agent-based model (ABM) that simulates ring-necked pheasants, tractors, hunters, and vegetation classes. One such vegetation class is land that is enrolled in a Conservation Reserve Program (CRP) plan specifically targeting pheasant conservation. Using this ABM, we assessed four different landscapes—corn-dominated, CRP-dominated, grassland-dominated, and mixed landscape—under strategies that varied the time of harvest. We also used ecological valuation to compare scenario outcomes from an economic perspective. We determined that biomass yield and pheasant population size were sensitive to harvesting times. Our scenarios totaled between ~$931,000 (minimum) and $3.8 million (maximum) over all landscapes, though on average harvesting in late spring generated the most value ($2.45 million) and harvesting in fall was a close second in terms of profitability ($2.39 million).

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Evaluating the effect of ionomer chemical composition in silver-ionomer catalyst inks toward the oxygen evolution reaction by half-cell measurements and water electrolysis

The effect of anion exchange ionomer (AEI) chemistry on the kinetics of the oxygen evolution reaction (OER) was systematically studied in both half-cell and single-cell electrolysis experiments. OER was studied in 1 M K 2 CO 3 at 50°C using an array of ionomer-silver catalyst inks deposited on Ni foam. Different ionomer modifications were investigated to optimize the OER performance. The AEI used in this work features a block copolymer backbone of polychloromethylstyrene-b-polycyclooctene-b-polychloromethylstyrene which was functionalized with either benzyltrimethylammonium (TMA) or benzylmethylpiperidinium (MPRD) quaternary ammonium cations. Here, using an MPRD quaternary ammonium cation shifted the rate determining step at high overpotentials, ultimately providing enhanced performance. Increasing the catalyst ink dilution was also found to substantially improve mass activity and catalyst utilization (increase from 35 to 88 A g –1 Ag), likely by reducing the ionomer thickness and decreasing transport resistances. In the final ionomer modification, the Ni foam substrate was leveraged to partially hydrogenate the polycyclooctene midblock to be polyethylene-like at the Ni interface. A significant increase in the electrochemical surface area (Cdl increased from 8.8 to 20.8 mF cm –2 ) and performance (by 47 mA cm –2 or 29 A g –1 Ag) was observed with the incorporation of polyethylene. Kinetic results from half-cell experiments were validated via single-cell anion exchange membrane electrolysis experiments, where the optimized electrode displayed enhanced performance in both 1 M K 2 CO 3 and DI H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Non-equilibrium molecular dynamics simulation to evaluate the effect of confinement on fluid flow in silica nanopores

The flow of fluids in nano-confinement has applications in separations, water purification, medical systems and in the recovery of fluids in petroleum systems. It is believed that fluids do not obey continuum laws when flowing in nanopores (or in confinement). This paper attempts to shed light on various nano confinement effects such as fluid-wall interactions, pore size and molecular geometry, using molecular dynamic simulation. Here, water, hexane, and methanol flow behaviors were simulated for pore diameters ranging from 1 to 8 nm. In addition to the density analysis of the confined fluids, the fluid flows in saturated nanopores were simulated by the sectional flow method. Water and methanol molecules were completely stabilized in the 1 nm pore. Hexane molecules could not enter the 1 nm pore, due to geometric considerations. For the 2 – 8 nm pores, all fluids showed reduced flow rate compared to the Hagen–Poiseuille flow, due to an interfacial molecular layer stabilized at the pore surface. Flow reduction observed in these studies is contrary to significant flow enhancements observed for fluid flow in carbon nanotubes of similar dimensions. Water flow showed almost constant stick length for all the pore sizes. Methanol flow had the largest stick length. Hexane flow was reduced because of overcrowding of molecules at the pore surface. The effect of confinement diminished with an increase in pore diameter.

42 ENGINEERING↗

DOE OSTI2022

Toward evaluating the effect of technology choices on linkages between sustainable development goals

Linkages between the Sustainable Development Goals (SDGs) have sparked research interest because a better understanding of SDG co-benefits may enable faster progress on multiple sustainability fronts. However, SDG linkages are typically analyzed without considering the technologies used to implement a primary SDG, which may have secondary effects on other SDGs. Here, we outline an approach to study this problem by connecting the industries and services required to produce a technology to the United Nations SDG indicator framework, using SDG7 and four energy technologies as an illustrative case. We find that all technologies in our set involve potential co-benefits with SDGs 1, 8–10, 12–13, and 17, and trade-offs with SDGs 6, 8–9, 11–12, and 14–15. Deployment services primarily induce co-benefits; manufacturing has mixed impacts. Our work sheds light on the technology characteristics (e.g., scale, high- or low-tech) that influence linkages while also pointing to SDG-relevant characteristics not captured by UN indicators.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Evaluating the effects of heatwave events on hydrological processes in the contiguous United States (2003–2022)

Extreme heat and drought conditions are affecting water availability in many regions worldwide, leading to negative impacts on human societies, agriculture, and ecosystems. However, current research lacks comprehensive spatiotemporal analysis examining the interplay between multiple hydrological factors and heatwave events, especially in the context of climate change. This research broadly pertains to understanding the dynamics of hydrological factors and their potential responses to heatwave during warm seasons across the contiguous United States for the period from 2003 to 2022. Utilizing data from the Global Land Data Assimilation System (GLDAS), we analyzed surface runoff, evapotranspiration (ET), precipitation, Groundwater Storage (GWS), Root Zone Soil Moisture (RZSM), and Total Water Storage (TWS) to discern annual patterns and the impacts of heatwave. Further, the spatial patterns of heatwave highlighted a higher occurrence in the western, central, and northeastern U.S., with longer average durations in the western and south-central regions. These events are predominantly dry, characterized by low Relative Humidity (RH), except in the southeastern U.S., where heatwave coincide with high RH levels. Post-heatwave analysis indicated a reduction in GWS, TWS, RZSM, and ET, alongside an increase in surface runoff, RH, and precipitation. An in-depth examination of rainfall and temperature dynamics during heatwave revealed weak correlations between rainfall and temperature, as well as between rainfall and heatwave duration, highlighting the complex nature of these interactions. The study also found an enhanced probability of rainfall following heatwave, particularly in the eastern regions, drawing attention to the potential for increased flood risks post-heatwave. Our findings contribute to the growing body of knowledge on the impacts of heatwave on hydrological factors, providing valuable insights for climate change adaptation and water resource management strategies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Evaluating the effect of membrane-ionomer combinations and supporting electrolytes on the performance of cobalt nanoparticle anodes in anion exchange membrane electrolyzers

In low temperature polymer electrolyte membrane electrolyzers, component choices and membrane electrode assembly (MEA) fabrication have pivotal roles in determining cell performance. Here, cobalt anodes were used in combination with different ionomers, membranes, and supporting electrolytes to delineate their effect on MEA performance in anion exchange membrane (AEM) based electrolyzers. Changes to the ionomer type suppress or enhance catalyst redox and were found to alter the resulting exchange current densities and Tafel slopes. Changes in membrane conductivity account for large differences in performance and overpotential losses among the different MEAs, with higher conductivity minimizing ohmic losses. Within supporting electrolytes, lower concentration results in lower conductivity and lower MEA performance; the performance, however, is higher in potassium hydroxide than bicarbonate. These experiments address the influence of individual components and their integration on cell-level performance, to help develop a pathway to an electrolyte free system while providing a foundation for studying electrode composition and component incorporation into MEAs.

25 ENERGY STORAGE↗

DOE OSTI2026

Evaluating the effect of meso/submesoscale current–wave interactions on wave energy resource characterization at northeast U.S. coast

Wave energy is a promising renewable resource, but accurate assessment is difficult in regions with strong currents due to wave–current interactions (WCI). Here, this study develops a two-way coupled WCI model within the Coupled Ocean Atmosphere Wave Sediment Transport (COAWST) framework at 2 km resolution to improve wave energy characterization along the northeastern U.S. coast, including the Mid-Atlantic Bight and Gulf of Maine. The model integrates WaveWatchIII (WWIII) and the Regional Ocean Modeling System (ROMS) to enhance wave hindcasting by accounting for Doppler-shift, refraction, and nonlinear energy exchanges. Validation against buoy and satellite observations confirms model accuracy. Analysis shows that Doppler-shifting can alter wave power density by over 20%, while strong current gradients and shear distort wave crests via focusing/defocusing and stretching/squeezing, modifying wave direction and frequency. These processes together can induce wave power fluctuations of up to 40% on synoptic scales. Applying a 2.5 MW Ocean Energy Converter power matrix shows that WCI may change harvested energy by up to 100% in shallow-waters and 60% in deep-waters. These results underscore the importance of incorporating nonlinear WCI for reliable wave climate predictions and resource assessments in energetic coastal regions.

doppler-shift↗

DOE OSTI2026

Evaluating the Effects of Anode Porous Transport Layer on the Performance and Durability of Anion Exchange Membrane Electrolyzers

As anion exchange membrane systems have emerged as a competitive low temperature electrolysis technology, research has expanded to other components and device integration. In this study, nickel (Ni) and stainless steel (SS)-based porous transport layers (PTLs) are investigated in membrane electrode assemblies (MEAs). Compared to MEAs using Ni, the SS PTL shows higher performance due to less kinetics and residual loss and possibly due to a combination of iron mobility improving oxygen evolution reactivity and electron conduction pathways, as well as higher porosity increasing site access. Voltage decay rates of approximately 144 and 115 μV/h, respectively, for the Ni and SS PTLs are found, although the long-term durability and lifetime implications are convoluted. Voltage breakdown analysis confirms that both PTLs saw significant increases in residual loss possibly due to catalyst/PTL property changes that affected electronic, ionic, and mass transport pathways. For the Ni PTL, a higher proportion of the losses were due to cell kinetics; comparatively, more of the SS PTL losses were due to increases in the high frequency resistance. The experimental findings presented here provide insights on the impact of the PTL materials and their properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Evaluating the Effect of Vane Trailing Edge Flow on Turbine Rim Sealing

Abstract Modern gas turbine development continues to move toward increased overall efficiency, driven in part by higher firing temperatures that point to a need for more cooling air to prevent catastrophic component failure. However, using additional cooling flow bled from the upstream compressor causes a corresponding detriment to overall efficiency. A primary candidate for cooling flow optimization is purge flow, which contributes to sealing the stator–rotor cavity and prevents ingestion of hot main gas path (MGP) flow into the wheelspace. Previous research has identified that the external main gas path flow physics play a significant role in driving rim seal ingestion. However, the potential impact of other cooling flow features on ingestion behavior, such as vane trailing edge (VTE) flow, is absent in the open literature. This paper presents experimental measurements of rim cavity cooling effectiveness collected from a one-stage turbine operating at engine-representative Reynolds and Mach numbers. Carbon dioxide (CO2) was used as a tracer gas in both the purge flow and vane trailing edge flow to investigate flow migration into and out of the wheelspace. Results show that the vane trailing edge flow does in fact migrate into the rim seal and that there is a superposition relationship between individual cooling flow contributions. Computational fluid dynamics (CFD) simulations using unsteady Reynolds-averaged Navier–Stokes (URANS) were used to confirm VTE flow ingestion into the rim seal cavity. Radial and circumferential traverse surveys were performed to quantify cooling flow radial migration through the main gas path with and without vane trailing edge flow. The surveys confirmed that vane trailing edge flow is entrained into the wheelspace as purge flow is reduced. Local CO2 measurements also confirmed the presence of VTE flow deep in the wheelspace cavity.

Engineering↗