Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “hypothesis tests”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Self‐Healable Poly(ionic liquid) Copolymers Driven by Polar and Dipolar Forces

Abstract Commodity aliphatic and aromatic acrylic‐based copolymers self‐heal due to ubiquitouskey‐and‐lock,ring‐and‐lock, andfluorophilic‐σ‐lockvan der Waals (vdW) interactions. However, the role of these interactions in the presence of covalently copolymerized ionic liquid (IL) is not known. This study is driven by the hypothesis that covalently incorporated cation–anion pairs to form poly(ionic liquid) copolymers (PILCs) can perturb inter‐ or intra‐chain vdW interactions reflected in mechanical and electrical responses. To test this hypothesis, we synthesized a series of PILCs comprising of pentafluorostyrene (PFS) and imidazolium‐based IL monomers with variable‐length aliphatic tails (methyl and butyl). Using a combination of 2D 1 H‐ 1 H and 19 F ‐ 19 F NOESY NMR and FTIR measurements supplemented by molecular dynamic (MD) simulations, these studies demonstrate that preferentially alternating/random PILCs topologies facilitate self‐healing. The introduction of cation–anion moieties modifies thefluorophilic‐σ‐lockinteractions and, along with longer aliphatic tails ─(CH 2 ) 3 CH 3 covalently attached to the imidazolium cation, enhances cation‐anion mobility, thus faster recovery from mechanical damage occurs. These findings underline how precise control over dipolar and ionic interactions through copolymer composition enables self‐healing in PILCs. These insights may open pathways for designing sustainable, mechanically resilient materials for applications in energy storage and energy harvesting.

Chemistry↗
DOE OSTI2025

Extreme heat vulnerability of manufactured housing in arid urban environments

This article explores the role of land cover in relation to housing type and tenure in shaping exposure to extreme urban heat, focusing on residents of mobile and manufactured housing (MH). We hypothesize that MH residents will experience greater exposure to extreme heat than those living in other housing types due to lower levels of proximate vegetation. This hypothesis is based on the unique property relations and tenure regimes that characterize MH, which may disincentivize investments in planting and maintaining trees and vegetation in arid environments. To test this hypothesis, we compare the amount of vegetation on properties across housing types, within-type tenure arrangements and between three urbanized areas in Arizona with different levels of exposure to extreme heat. To conduct this comparison, we combine multispectral land cover data for 1.7 million parcels with tax assessor data and building footprints to measure land cover at a high resolution. We find that MH units have significantly less vegetation than single-family residential properties, and that MH units in MH parks have less vegetation than those on individual lots. We conclude that municipalities should promote (e.g. through incentives or other policy interventions) the planting of more vegetation around MH units where there is a risk of extreme heat exposure. Future research can expand this analysis with a closer examination of how municipal ordinances and policies affect land cover by housing type and tenure.

heat↗
DOE OSTI2021

A Medium Frequency RF Sensor for Detection of Magnetized Quark Nuggets

It is hypothesized that dark matter is composed of particles called quark nuggets, and further that these particles have a permanent magnetic dipole moment. If this hypothesis is true, calculations predict that a magnetized quark nugget (MQN) will oscillate when encountering the Earth's magnetosphere, and emit RF radiation between 30kHz and 30MHz. To support testing this hypothesis, a loop antenna sensor was designed and developed, which is described in this report. This sensor operates between 300kHz and 3MHz and achieves about -11dBfT/vHz sensitivity at 1.5MHz.

42 ENGINEERING↗
DOE OSTI2021

Constitutive Model Development for Aging Polymer Encapsulants (ASC P&EM FY2021 L2 Milestone 7836)

This SAND report fulfills the completion requirements for the ASC Physics and Engineering Modeling Level 2 Milestone 7836 during Fiscal Year 2021. The Sandia Simplified potential energy clock (SPEC) non-linear viscoelastic constitutive model was developed to predict a whole host of polymer glass physical behaviors in order to provide a tool to assess the effects of stress on these materials over their lifecycle. Polymer glasses are used extensively in applications such as electronics packaging, where encapsulants and adhesives can be critical to device performance. In this work, the focus is on assessing the performance of the model in predicting material evolution associated with long-term physical aging, an area that the model has not been fully vetted in. These predictions are key to utilizing models to help demonstrate electronics packaging component reliability over decades long service lives, a task that is very costly and time consuming to execute experimentally. The initiating hypothesis for the work was that a model calibration process can be defined that enables confidence in physical aging predictions under ND relevant environments and timescales without sacrificing other predictive capabilities. To test the hypothesis, an extensive suite of calibration and aging data was assembled from a combination of prior work and collaborating projects (Aging and Lifetimes as well as the DoD Joint Munitions Program) for two mission relevant epoxy encapsulants, 828DGEBA/DEA and 828DGEBA/T403. Multiple model calibration processes were developed and evaluated against the entire set of data for each material. A qualitative assessment of each calibration's ability to predict the wide range of aging responses was key to ranking the calibrations against each other. During this evaluation, predictions that were identified as non-physical, i.e., demonstrated something that was qualitatively different than known material behavior, were heavily weighted against the calibration performance. Thus, unphysical predictions for one aspect of aging response could generate a lower overall rating for a calibration process even if that process generated better quantitative predictions for another aspect of aging response. This insurance that all predictions are qualitatively correct is important to the overall aim of utilizing the model to predict residual stress evolution, which will depend on the interplay amongst the different material aging responses. The DSC-focused calibration procedure generated the best all-around aging predictions for both materials, demonstrating material models that can qualitatively predict the whole host of different physical aging responses that have been measured. This step forward in predictive capability comes from an unanticipated source, utilization of calorimetry measurements to specify model parameters. The DSC-focused calibration technique performed better than compression-focused techniques that more heavily weigh measurements more closely related to the structural responses to be predicted. Indeed, the DSC-focused calibration procedure was only possible due to recent incorporation of the enthalpy and heat capacity features into SPEC that was newly verified during this L2 milestone. Fundamentally similar aspects of the two material model calibrations as well as parametric studies to assess sensitives of the aging predictions are discussed within the report. A perspective on the next steps to the overall goal of residual stress evolution predictions under stockpile conditions closes the report.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Soil application of high-lignin fermentation byproduct to increase the sustainability of liquid biofuel production from crop residues

When digestates from anaerobic digestion of crop residues are added to soil, a considerable body of information indicates that soil organic carbon (SOC) levels are comparable to those when crop residues are left in the field. This occurs although the amount of digestate added to soil is diminished by digestion and implies that digestion increases the proportion of carbon inputs stabilized as SOC. Here we examine the likelihood and implications of these features being manifested for soil application of high lignin-fermentation byproduct (HLFB) from liquid biofuel production. We show that steady-state SOC levels are much less sensitive to crop residue removal with HLFB return than without it, and provide an example supporting the feasibility of foregoing process energy and coproduct revenue when HLFB is returned to the soil. Informed by this review and analysis, we expect with moderate confidence that long-term SOC levels for soils amended with HLFB from some liquid cellulosic biofuel processes will not be substantially lower than those occurring when crop residues are left in the field. We have high confidence that the economically optimum rate of fertilizer nitrogen (N) application and N 2 O emissions will be lower at most sites for HLFB return to the soil than if crop residues were left in the field. We estimate that the per hectare N demand for processing crop residues to liquid biofuels is about a third of the per hectare demand for crop production, giving rise to an opportunity to use N twice and thereby realize cost savings and environmental benefits. These observations support but do not prove the hypothesis that a ‘win-win’ is possible wherein large amounts of liquid biofuel feedstock can be obtained from crop residues while improving the economics and sustainability of food and feed production. A research agenda aimed at exploring and testing this hypothesis is offered.

09 BIOMASS FUELS↗
DOE OSTI2022

Microglia are implicated in the development of paclitaxel chemotherapy-associated cognitive impairment in female mice

Chemotherapy remains a mainstay in the treatment of many types of cancer even though it is associated with debilitating behavioral side effects referred to as “chemobrain,” including difficulty concentrating and memory impairment. The predominant hypothesis in the field is that systemic inflammation drives these cognitive impairments, although the brain mechanisms by which this occurs remain poorly understood. Here, we hypothesized that microglia are activated by chemotherapy and drive chemotherapy-associated cognitive impairments. To test this hypothesis, we treated female C57BL/6 mice with a clinically-relevant regimen of a common chemotherapeutic, paclitaxel (6 i.p. doses at 30 mg/kg), which impairs memory of an aversive stimulus as assessed via a contextual fear conditioning (CFC) paradigm. In this work, paclitaxel increased the percent area of IBA1 staining in the dentate gyrus of the hippocampus. Moreover, using a machine learning random forest classifier we identified immunohistochemical features of reactive microglia in multiple hippocampal subregions that were distinct between vehicle- and paclitaxel-treated mice. Paclitaxel treatment also increased gene expression of inflammatory cytokines in a microglia-enriched population of cells from mice. Lastly, a selective inhibitor of colony stimulating factor 1 receptor, PLX5622, was employed to deplete microglia and then assess CFC performance following paclitaxel treatment. PLX5622 significantly reduced hippocampal gene expression of paclitaxel-induced proinflammatory cytokines and restored memory, suggesting that microglia play a critical role in the development of chemotherapy-associated neuroinflammation and cognitive impairments. This work provides critical evidence that microglia drive paclitaxel-associated cognitive impairments, a key mechanistic detail for determining preventative and intervention strategies for these burdensome side effects.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Quantifying Uncertainties in Earth's Energy Budget by Cloud Feedback and Ocean Heat Uptake Using E3SM-Slab Ocean Configurations

In order to improve predictive skills of Earth System Model, we need to better understand processes that control Earth's energy budget via ocean, atmosphere, and cryosphere interactions. Simulated energy budget in comprehensive Earth System Models shows a wide range, leading to large uncertainties in predicting Earth system dynamic and thermodynamic variations and associated social-economic impacts. Uncertainties in cloud feedbacks have been identified as the main cause of the large inter-model spread, but oceanic adjustments, especially those associated with ocean heat uptake (OHU) and the Atlantic Meridional Overturning Circulation (AMOC), also play an important role. In this proposed work, we focus on understanding the individual and combined roles of cloud feedbacks and ocean adjustments on modulating Earth's energy balance. This research is motivated by our overarching hypothesis that oceanic adjustment is a key source of uncertainty, in addition to those associated with the cloud feedbacks; further, the ocean adjustment and associated OHU work through the cloud feedbacks to modulate Earth's energy budget and temperature variations. We test this hypothesis using numerical experiments where we systematically enable and disable cloud feedbacks in conjunction with perturbations to OHU.

58 GEOSCIENCES↗
DOE OSTI2022

Exploring implosion designs for increased compression on the National Ignition Facility using high density carbon ablators

It has long been recognized that high compression, and hence good confinement, is essential to achieving high yields in inertial confinement fusion implosions. In pursuit of multi-megajoule yields on the National Ignition Facility (NIF), a new campaign has begun aimed at testing the hypothesis that controlling hydrodynamic stability is key to achieving effective higher compression with the high density carbon ablators currently fielded on NIF. This campaign is built around a new implosion design, called SQ-n, that is derived from the uniquely stable Bigfoot design tested on NIF in 2016–2019. While very stable and with performance that was quite close to one-dimensional expectations, Bigfoot was a relatively high adiabat, and consequently lower compression design. The goal of SQ-n is then to evolve Bigfoot toward a higher compression design but without compromising its unique stability characteristics. Specifically, SQ-n adopts a ramped foot pulse shape to minimize early time Richtmyer–Meshkov instability growth and uses an ablator dopant distribution extending all of the way to the fuel–ablator interface that simulations suggest further reduces perturbation growth. In conclusion, this paper describes the design philosophy pursued with SQ-n, the results of instability modeling of the candidate design, and the experimental campaign planned to test these ideas in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Association of Mesoscale Auroral Structures and Breakups With Energetic Particle Injections at Geosynchronous Orbit

Geomagnetic substorms are associated with characteristic energetic particle injection signatures at geosynchronous orbit that are often dispersionless in both electrons and ions near the magnetic local time sector of auroral onset locations and are dispersed farther away from this region. Although the precise mechanism responsible for the coherent injection signatures at geosynchronous orbit have been the topic on considerable ongoing debate for decades, recent work on bursty bulk flows (BBFs) in the tail have led to the hypothesis that they may be the result of multiple, overlapping flow bursts penetrating into the inner magnetosphere from more distant downtail reconnection sites. Since auroral streamers are thought to be ionospheric signatures of BBFs in the tail, they can be used as proxies for testing this hypothesis. Using high resolution auroral imagery from the POLAR/VIS instrument combined with multi-spacecraft observations of energetic particle injections at geosynchronous orbit, we examine the association of mesoscale auroral structures with particle injection signatures over many hours during the 9 November 1998 storm. We find that the explosive types of auroral activations, such as pseudo-breakups and substorm onset breakups, are associated with the more intense and well-defined dispersed injection signatures, while intervals of isolated streamer activity appear to be associated with smaller dispersed “injectionlet” signatures. Furthermore, intervals of sustained, intense, and late expansion phase/recovery phase streamer activity appear to be associated with sustained elevated dispersed particle fluxes. These results are consistent with the hypothesis that it is the overlapping effects of sustained, intense multiple flow bursts penetrating toward the Earth that result in classical substorm particle injection signatures at geosynchronous orbit. However, it is also suggested that torches/omega-band tongues are the prime fate of braking isolated flow bursts (streamers) rather than the development of breakups, bulges, and substorm current wedge formation. A statistical analysis is presented showing that 93% of the observed torches evolved from streamers, 93% of streamers arriving in the equatorward regions of the bulge led to torches, 10.5% of such streamers led to breakups (either pseudo-breakups or substorm onsets), and only 3.5% of such streamers led to substorm onsets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗
DOE OSTI2021

Solar Steam on Demand

INTRODUCTION: This Report summarizes the research and development project performed by Sunvapor and the subrecipient National Renewable Energy Laboratory (NREL) during the period of 10/01/2018-9/30/2021. The work was aimed at the economic integration of solar steam with an industrial process, and in particular, the advantages that a novel type of thermal energy storage and collector design could bring to the system. The completed work includes experimental research on the storage material, design of the collector, engineering of a complete solar steam plant, and economic analysis. The plant was, in the end, not constructed, due to COVID-19 impacts to the project host. PURPOSE: The purpose of the project was to test the hypothesis that a levelized cost of heat (LCOH) of 2¢/kWh delivered to a steam-consuming process, including energy discharged from storage, could be feasibly achieved. PROJECT OBJECTIVES: For Budget Period 1 our objectives were to engineer a prototype industrial solar steam generation system, and design and test a Latent Heat Energy Storage (LHES) lab-scale system. For Budget Period 2 our objectives were to construct and test the solar steam prototype plant, and to build and factory-test a full LHES module. For Budget Period 3 our objective was to integrate the storage module with the solar steam generator, show successful long duration energy tests of the combined system, and use the results to project the LCOH of delivered steam to a second-generation plant. PROJECT OUTCOMES: Various phase change materials (PCMs) for the LHES were tested for compatibility with industrial steam uses as measured by phase change temperature, stability of latent heat of fusion, and their corrosive effects on steel (the heat exchanger material). Two of these materials (sodium formate and sodium/ potassium) showed potential to meet the technical criteria. The estimated cost of a complete LHES module with these materials did not meet economic targets. The developmental collector design builds from previous work to exploit the potential cost advantages of a spaceframe of lumber construction. Design improvements were achieved in assembly efficiency and structural performance. A complete engineering package was completed for the solar steam system without storage that included the developmental as well as commercial arrays. The plant was permitted for construction. The storage CAPEX for a reference plant was estimate to be greater than $\$ 57$/kWh. The LCOH of the system without storage and with developmental collectors of lumber construction was projected to be 2¢/kWh, assuming a FCR of 8.2% over thirty years. PROJECT MILESTONES: The Milestones fully achieved in the first Budget Period includes obtaining a Letter of Intent from an industrial steam-consuming project host, issuance of a construction permit, and corrosion resistance. The Milestone that was partly achieved was the degradation in the latent heat of fusion. Milestones associated with Budget Periods 2 and 3, related to the construction and operation of the plant were not achieved as a result of the host shutting down the plant due to COVID-19 impacts. CONCLUSIONS: Sunvapor was able to secure an agreement with a host to build a fully engineered and permitted solar steam plant that met the host’s economic goals. As a basis for comparison, the solar field design was comprised of eight commercial collector arrays and one developmental Green Parabolic Trough Collector (GPTC) array. The projected LCOH with a solar field entirely populated with a second generation GPTC met the goal of 2¢/kWh. The experimental program concerning the PCM indicated the feasibility of meeting their technical requirements for industrial steam uses. The cost of the complete LHES exceeded its $\$ 14$/kWh target, and therefore the inclusion of LHES could not be economically justified. Due to COVID-19 impacts on the host, the solar steam plant was not constructed.

14 SOLAR ENERGY↗
DOE OSTI2024

Hexamethyldisiloxane pyrolysis: probing H-atom initiation by femtosecond two-photon LIF

Previous experiments have led to the hypothesis that pyrolysis of silica nanoparticle precursors carried in an inert central gas jet surrounded by a laminar flame is initiated not by thermal decomposition (the measured jet temperatures are too low for pyrolysis), but by reactions with H-atoms diffusing from the surrounding flame into the jet. The current work tests this hypothesis using femtosecond two-photon laser-induced fluorescence (fs-TPLIF) to image H-atom concentrations in the same flame configuration as the previous experiments. Methane flames (ϕ = 0.83, 1.01 and 1.13) were generated using a multi-element diffusion (Hencken) burner equipped with a central tube through which the N2 jet was introduced. The fs-TPLIF line imaging showed significant concentrations of H-atoms in the nitrogen jets at heights above the burner (HAB) close to the methane flame front. The measurements indicate radial diffusion of the H atoms from the flame to the jet is significant. The H-atom concentrations in the jet increased with increasing stoichiometry of the methane flame. Additional experiments were performed with hexamethyldisiloxane entrained in the central jet flow. In each case, a diffusion flame producing silica nanoparticles was established at the boundaries between the central jet and the methane flames. The 2D H-atom images showed a transition from over-ventilated diffusion flames to under-ventilated diffusion flames with increasing equivalence ratio. Furthermore, the fs-TPLIF profiles show a significant production of H-atoms within the jet when the surrounding flame is lean. This knowledge contributes to a deeper understanding of the underlying mechanisms governing these synthesis flame systems and opens avenues for advancing silica nanoparticle synthesis techniques.

Kim, Keunsoo↗
DOE OSTI2024

The Radiation-Induced Fate of Fission Product Iodine in Molten Salts

Understand and Predict Radiation-Induced Iodine Speciation, Chemistry, and Transport in High-Temperature Molten Salts Award Number: DE-AC07-05ID1451 Gregory P. Holmbeck (Gregory.Holmbeck@inl.gov), Center for Radiation Chemistry Research, Idaho National Laboratory, 1955 N. Fremont Avenue Idaho Falls, ID, 83415, USA. Project Scope The goal of this Chemical and Materials Sciences to Advance Clean Energy Technologies and Low-Carbon Manufacturing project is to understand and predict the radiation-induced speciation, chemistry, and transport of fission product iodine in the triumvirate extremes of high-temperature, ionizing radiation, and corrosive molten salts. This missing fundamental information is critical for the accelerated development and deployment of safe, clean nuclear energy based on molten salt reactor (MSR) and pyrochemical reprocessing technologies. The central hypothesis driving this research is, the radiation-induced conversion of iodide will yield an extensive suite of transient and steady-state iodine radiolysis products that will alter the bulk chemical and physical properties of the irradiated molten salt system—the speciation, distribution, and chemical transport of which will be dictated by the composition and the availability of multivalent metal cations and metal alloy interfaces. To test this hypothesis, this project initiated three synergistic Research Objectives: (1) determine how the inclusion of iodine/iodide influences the chemical and physical properties of complex molten salt mixtures; (2) elucidate the speciation and fundamental chemical behavior of transient and steady-state iodine/iodide species formed by the irradiation of molten and solid salt mixtures; and (3) understand the influence of interfacial processes on determining the final disposition of iodine in high temperature molten salts, notably the structure and chemical speciation of iodine at metal-salt interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Organic preservation of vase‐shaped microfossils from the late Tonian Chuar Group, Grand Canyon, Arizona, USA

Abstract Vase‐shaped microfossils (VSMs) are found globally in middle Neoproterozoic (800–730 Ma) marine strata and represent the earliest evidence for testate (shell‐forming) amoebozoans. VSM tests are hypothesized to have been originally organic in life but are most commonly preserved as secondary mineralized casts and molds. A few reports, however, suggest possible organic preservation. Here, we test the hypothesis that VSMs from shales of the lower Walcott Member of the Chuar Group, Grand Canyon, Arizona, contain original organic material, as reported by B. Bloeser in her pioneering studies of Chuar VSMs. We identified VSMs from two thin section samples of Walcott Member black shales in transmitted light microscopy and used scanning electron microscopy to image VSMs. Carbonaceous material is found within the internal cavity of all VSM tests from both samples and is interpreted as bitumen mobilized from Walcott shales likely during the Cretaceous. Energy dispersive X‐ray spectroscopy (EDS) and wavelength dispersive X‐ray spectroscopy (WDS) reveal that VSM test walls contain mostly carbon, iron, and sulfur, while silica is present only in the surrounding matrix. Raman spectroscopy was used to compare the thermal maturity of carbonaceous material within the samples and indicated the presence of pyrite and jarosite within fossil material. X‐ray absorption spectroscopy revealed the presence of reduced organic sulfur species within the carbonaceous test walls, the carbonaceous material found within test cavities, and in the sedimentary matrix, suggesting that organic matter sulfurization occurred within the Walcott shales. Our suite of spectroscopic analyses reveals that Walcott VSM test walls are organic and sometimes secondarily pyritized (with the pyrite variably oxidized to jarosite). Both preservation modes can occur at a millimeter spatial scale within sample material, and at times even within a single specimen. We propose that sulfurization within the Walcott Shales promoted organic preservation, and furthermore, the ratio of iron to labile VSM organic material controlled the extent of pyrite replacement. Based on our evidence, we conclude that the VSMs are preserved with original organic test material, and speculate that organic VSMs may often go unrecognized, given their light‐colored, translucent appearance in transmitted light.

58 GEOSCIENCES↗
DOE OSTI2021

Validating Intra-Plate Power Distributions in the Advanced Test Reactor

We report that the neutronics software, HELIOS, was validated in 2015 for performing core reload design and safety analysis of the Advanced Test Reactor. However, when HELIOS was benchmarked against historic fission-wire measurements (i.e., zero-power full-core measurements) a statistically resolved calculation-to-measurement bias was discovered. The azimuthal power along each fuel plate computed by HELIOS has consistently shown to under-predict measurements made by fission-wires in historic zero-power tests near the fuel element side-plates. It was hypothesized during the HELIOS software validation work, that this bias is attributable to local moderation in coolant vents in the side-plates axially just above and below the fission-wires on the fuel-plate edges. This work used detailed MCNP and MC21 models of the side-plate vents to test this hypothesis. By comparing the average azimuthal biases between HELIOS, and 2D and 3D MCNP models, and a 3D MC21 model, it was found that the HELIOS azimuthal bias is not due to the measurement.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Using the Shallow Strain Tensor to Characterize Deep Geologic Reservoirs

Abstract Storing and recovering water, carbon, and heat from geologic reservoirs is central to managing resources in a changing climate. We tested the hypothesis that the strain tensor caused by injecting or producing fluids can be measured at shallow depths and interpreted to advance understanding of underlying deep aquifers or reservoirs. Geodetic‐grade strainmeters were deployed at 30 m depth overlying the Bartlesville Formation, a 500‐m‐deep sandstone near Tulsa, OK. The strainmeters are 220 m east of injection well 9A completed in a permeable lens at the base of the Bartlesville Formation. Water was injected into well 9A at approximately 1.0 L/s during four tests that ranged in duration from a few hours to a few weeks. The horizontal strain increased (tension) and the circumferential strain was a few times larger than the radial strain. The vertical strain decreased (compression) during injection. Strain rates were approximately 100 nε/day during the first few hours, but the rates decreased and were approximately 10 nε/day during most of the tests. Four independent methods of poroelastic simulation and inversion predict reservoir properties and geometries that are similar to each other and consistent with independent information about the reservoir. All strain interpretations predict that a boundary to the permeable lens occurs beneath the vicinity of the strainmeters, which is consistent with core data from the site. The boundary of the permeable lens is located by matching the vertical, radial and circumferential strains, which demonstrates the value of measuring the strain tensor.

Murdoch, Lawrence C.↗
DOE OSTI2022

Analysis of Orthogonal Efflux and Permeation Properties of Compounds Leads to the Discovery of New Efflux Pump Inhibitors

Optimization of compound permeation into Gram-negative bacteria is one of the most challenging tasks in the development of antibacterial agents. Two permeability barriers–the passive diffusion barrier of the outer membrane (OM) and active drug efflux–act synergistically to protect cells from the antibacterial action of compounds. In Escherichia coli (E. coli) and relatives, these two barriers sieve compounds based on different physicochemical properties that are defined by their interactions with OM porins and efflux pumps, respectively. In this study, we critically tested the hypothesis that the best substrates and inhibitors of efflux pumps are compounds that can effectively permeate the OM and are available at relatively high concentrations in the periplasm. For this purpose, we filtered a large subset of the ZINC15 database of commercially available compounds for compounds containing a primary amine, a chemical feature known to facilitate the uptake through E. coli general porins. The assembled library was screened by ensemble docking to AcrA, the periplasmic component of the AcrAB-TolC efflux pump, followed by experimental testing of the top predicted binders for antibacterial activities, efflux recognition, and inhibition. In this work, we found that the filtered primary amine library is a rich source of compounds with efflux-inhibiting activities and identified efflux pump inhibitors with novel chemical scaffolds effective against E. coli AcrAB-TolC and efflux pumps of multidrug-resistant clinical isolates of Acinetobacter baumannii. However, primary amines are not required for the recognition of compounds by efflux pumps and their efflux-inhibitory activities.

60 APPLIED LIFE SCIENCES↗