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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Self-Guided Multimedia Stress Management and Resilience Training for Flight Controllers

Stress and anxiety-related problems are among the most common and costly behavioral health problems in society, and for those working in operational environments (i.e. astronauts, flight controllers, military) this can seriously impact crew performance, safety, and wellbeing. Technology-based interventions are effective for treating behavioral health problems, and can significantly improve the delivery of evidence-based health care. This study is evaluating the effectiveness, usefulness, and usability of a self-guided multimedia stress management and resilience training program in a randomized controlled trial (RCT) with a sample of flight controllers at Johnson Space Center. The intervention, SMART-OP (Stress Management and Resilience Training for Optimal Performance), is a six-session, cognitive behavioral-based computer program that uses self-guided, interactive activities to teach skills that can help individuals build resilience and manage stress. In a prior RCT with a sample of stressed but otherwise healthy individuals, SMART-OP reduced perceived stress and increased perceived control over stress in comparison to an Attention Control (AC) group. SMART-OP was rated as "highly useful" and "excellent" in usability and acceptability. Based on α-amylase data, individuals in SMART-OP recovered quicker and more completely from a social stress test as compared to the AC group [1]. In the current study, flight controllers are randomized either to receive SMART-OP training, or to a 6-week waitlist control period (WLC) before beginning SMART-OP. Eligible participants include JSC flight controllers and instructors without any medical or psychiatric disorder, but who are stressed based on self-report. Flight controllers provide a valid analog sample to astronauts in that they work in an operational setting, use similar terminology to astronauts, are mission-focused, and work under the same broader work culture. The study began in December 2014, and to date 79 flight controllers and instructors have expressed interest in the study, 49 of those were cleared for participation, we have screened 44 for eligibility, and 23 have met inclusion criteria. Recruitment is ongoing and the study will continue until December 2016. Outcome measures include perceived stress, perceived control over stress, resilience, mood, personality, emotion regulation, sleep, health behaviors, and psychophysiological data such as 24-hour heart rate, alpha amylase, and urinary and salivary cortisol. We are also collecting user feedback such as usability, working alliance, usefulness, and treatment credibility.

Rose, R. D.↗
NASA NTRS2019

CloudSat Bias on Falling Snow Estimates Over the Daylight Only Operational Period (2012-2019)

Falling snow is a key component for the global atmospheric, hydrological and energy cycles, and its retrieval from space-based observations represents the best current capability to evaluate it globally. The Global Precipitation Measurement (GPM) Mission Core Observatory, launched in 2014, together with its constellation sensors, can provide quasi-global precipitation estimates every 30 minutes (for level 3 products). Evaluation and validation efforts for such products are crucial, and for global evaluations, one of the most suitable instruments is the Cloud Profiling Radar (CPR) on board CloudSat, which is sensitive to light rain and falling snow. However, due to a battery anomaly in 2011, during its period of overlapping observations with GPM the CPR has operated in a Daylight Only Operations mode (DO-Op) in which it makes measurements primarily during only the daylit portion of its orbit. The goal of this work is to estimate biases inherent in global snowfall amounts derived from CPR measurements due to this shift to DO-Op mode. We use CloudSat's snowfall measurements during its Full Operations (Full-Op) period from 2006 to 2010 to evaluate the impact DO-Op mode would have had during this period. Results indicate that omitting the nocturnal component of the diurnal cycle of snowfall has nonnegligible impact on snowfall amounts in some regions. The lack of nighttime data during DO-Op biases the latitudinally averaged mean snowfall rates as well as some regional values. Hemispheric differences in bias may be due to more pronounced diurnal variability in the northern hemisphere owing to more prevalent land surface versus the southern hemisphere. The results highlight the need to sample consistently with the CloudSat observations or to adjust snowfall estimates derived from CloudSat when using DO-Op data to evaluate other precipitation products.

Milani, Lisa↗
DOE OSTI2024

Model acetylcholinesterase‐Fc fusion glycoprotein biotechnology system for the manufacture of an organophosphorus toxicant bioscavenging countermeasure

Abstract Organophosphate (OP) toxicants remain an active threat to public health and to warfighters in the military. Current countermeasures require near immediate administration following OP exposure and are reported to have controversial efficacies. Acetylcholinesterase (AChE) fused to the human immunoglobulin 1 (IgG1) Fc domain (AChE‐Fc) is a potential bioscavenger for OP toxicants, but a reproducible AChE‐Fc biomanufacturing strategy remains elusive. This report is the first to establish a comprehensive laboratory‐scale bioprocessing strategy that can reproducibly produce AChE‐Fc and AChE(W86A)‐Fc which is a mutated AChE protein with reduced enzymatic activity. Characterization studies revealed that AChE‐Fc and AChE(W86A)‐Fc are N ‐glycosylated dimeric fusion glycoproteins but only AChE‐Fc had the capability to bind to paraoxon (a model OP). This AChE‐Fc fusion glycoprotein bioprocessing strategy can be leveraged during industrial biomanufacturing development, while the research‐grade AChE‐Fc proteins can be used to determine the potential clinical relevance of the countermeasure against OP toxicants.

Biel, Thomas G.↗
DOE OSTI2021

Optimization Plugin Library

The Optimization Plugin library ("op") is a lightweight general optimization solver interface. The primary purpose of op is to simplify the process of integrating different optimization solvers (serial or parallel) with scalable parallel physics engines. By design it has several features that help make this a reality. The core abstraction interface was developed to encompass a large class of optimization problems in an optimizer-agnostic way. This enables us to describe the optimization problem once and then use a variety of supported "op" optimizers with ideally no code-changes. The abstraction interface is made up of lightweight wrappers that make it easy to integrate with existing simulation codes. This makes integration less intrusive and should minimize changes to existing physics codes. The "op" interface includes an assortment of utility methods that help specify parallel communication patterns as well as methods to convert from optimization-specific interfaces to the more general "op" interface. Lastly a dynamic library linking interface is provided to allow for use of proprietary optimization engines without explicit reference in the source code, along with standard shared library interfaces for opensource engines.

Jekel, CharlesF↗
DOE OSTI2022

Object-Based Evaluation of Tropical Precipitation Systems in DYAMOND Simulations over the Maritime Continent

The present study uses an object-based evaluation metric to examine the precipitation bias over the Maritime Continent in the global cloud-resolving models. We specifically focus on the difference between the models that directly resolve convection and those using convection parameterization. The 40-day hindcast experiments of the DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domain (DYAMOND) intercomparison project are evaluated against the high-resolution satellite rainfall products. The hindcast of the Central Weather Bureau Global Forecast System (CWBGFS) under the DYAMOND protocol is also included. The results indicate that most models simulate insufficient numbers of large precipitation system [object-based precipitation system (OPS), > 370 km in scale], indicating weaker convection organization. The observation indicates that the maximum precipitation within the OPS intensifies with increasing object size. All of the models capture this positive relationship, but most of them overestimate the sensitivity. Most of the models overestimate both the frequency and intensity of small OPS (< 160 km), except for the models with convection parameterization [i.e., CWBGFS, European Centre for Medium-Range Weather Forecasts Integrated Forecasting System (IFS)-9 km]. Although most of the models can reproduce the observed peak time of diurnal precipitation over the land area in the Maritime Continent, the simulated fractional contribution of different sizes of OPS to the total precipitation varies from model to model, and their peak times do not follow the observed ones with delayed peak times as the size of OPS increases from small, mid-size, to large categories. Most of the models reasonably capture the mean diurnal cycle peak time, but only the models with convection parameterization and Model for Prediction Across Scales (MPAS) can represent the diurnal evolution of fractional contribution from different OPSs. The implications of the current results to the upscale processes of the tropical convection systems in the global models are also discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Sensitive Electrochemical Cholinesterase-Inhibiting Biosensor for Organophosphorus Pesticides Based on Ti 3 C 2 TX MXene Quantum Dots

Organophosphorus pesticides (OPs) pose significant environmental and health risks due to their widespread use and toxicity, primarily by inhibiting acetylcholinesterase. Traditional detection methods are often slow and costly, highlighting the urgent need for advanced, sensitive, and accessible technologies. This study developed a highly sensitive electrochemical cholinesterase-inhibiting biosensor for OP pesticides, utilizing Ti 3 C 2 T x MXene Quantum Dots (MQDs), which was synthesized via a hydrothermal method. The biosensor’s performance was characterized using electrochemical impedance spectroscopy, differential pulse voltammetry (DPV), and cyclic voltammetry. DPV proved to be the optimal technique, exhibiting an ultralow detection limit of 1 × 10 −17 M and a wide linear range (10 −14 –10 −8 M) for chlorpyrifos (a model OP) with an estimated inhibition constant of 62 nM. The biosensor demonstrated high selectivity for OPs (chlorpyrifos, acephate, glyphosate) over a non-target pyrethroid (permethrin), confirmed by distinct electrochemical signatures and compared to in vitro cholinergic activity assays in bean beetle homogenates. The enhanced performance is attributed to the high surface-to-volume ratio, quantum confinement effects, and superior conductivity of the MQDs, as well as the robust enzyme immobilization facilitated by glutaraldehyde cross-linking and a chitosan matrix. This work presents a promising platform for rapid, sensitive, and selective detection of OP pesticides, with potential applications in environmental monitoring and public health protection.

Chemistry↗
DOE OSTI2025

Effect of Preparation Conditions of Fe@SiO2 Catalyst on Its Structure Using High-Pressure Activity Studies in a 3D-Printed SS Microreactor

Fischer–Tropsch synthesis (FTS) in a 3D-printed stainless steel (SS) microchannel microreactor was investigated using Fe@SiO2 catalysts. The catalysts were prepared by two different techniques: one pot (OP) and autoclave (AC). The mesoporous structure of the two catalysts, Fe@SiO2 (OP) and Fe@SiO2 (AC), ensured a large contact area between the reactants and the catalyst. They were characterized by N2 physisorption, H2 temperature-programmed reduction (H2-TPR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron microscopy (XPS), and thermogravimetric analysis–differential scanning calorimetry (TGA-DSC) techniques. The AC catalyst had a clear core–shell structure and showed a much greater surface area than that prepared by the OP method. The activities of the catalysts in terms of FTS were studied in the 200–350 °C temperature range at 20-bar pressure with a H2/CO molar ratio of 2:1. The Fe@SiO2 (AC) catalyst showed higher selectivity and higher CO conversion to olefins than Fe@SiO2 (OP). Stability studies of both catalysts were carried out for 30 h at 320 °C at 20 bar with a feed gas molar ratio of 2:1. The Fe@SiO2 (AC) catalyst showed higher stability and yielded consistent CO conversion compared to the Fe@SiO2 (OP) catalyst.

Biochemistry & Molecular Biology↗
DOE OSTI2020

Spirometric traits show quantile-dependent heritability, which may contribute to their gene-environment interactions with smoking and pollution

Background: “Quantile-dependent expressivity” refers to a genetic effect that is dependent upon whether the phenotype (e.g., spirometric data) is high or low relative to its population distribution. Forced vital capacity (FVC), forced expiratory volume in 1 second (FEV 1 ), and the FEV 1 /FVC ratio are moderately heritable spirometric traits. The aim of the analyses is to test whether their heritability (h 2 ) is constant over all quantiles of their distribution. Methods: Quantile regression was applied to the mean age, sex, height and smoking-adjusted spirometric data over multiple visits in 9,993 offspring-parent pairs and 1,930 sibships from the Framingham Heart Study to obtain robust estimates of offspring-parent (β OP ), offspring-midparent (β OM ), and full-sib regression slopes (β FS ). Nonparametric significance levels were obtained from 1,000 bootstrap samples. β OP s were used as simple indicators of quantile-specific heritability (i.e.,h 2 = 2β OP /(1+r spouse ), where r spouse was the correlation between spouses). Results: β OP ± standard error (SE) decreased by 0.0009 ± 0.0003 (P = 0.003) with every one-percent increment in the population distribution of FEV 1 /FVC, i.e., β OP ± SE were: 0.182 ± 0.031, 0.152 ± 0.015; 0.136 ± 0.011; 0.121 ± 0.013; and 0.099 ± 0.013 at the 10th, 25th, 50th, 75th, and 90th percentiles of the FEV 1 /FVC distribution, respectively. These correspond to h 2 ± SEs of 0.350 ± 0.060 at the 10th, 0.292 ± 0.029 at the 25th, 0.262 ± 0.020 at the 50th, 0.234 ± 0.025 at the 75th, and 0.191 ± 0.025 at the 90th percentiles of the FEV 1 /FVC ratio. Maximum mid-expiratory flow (MMEF) h 2 ± SEs increased 0.0025 ± 0.0007 (P = 0.0004) with every one-percent increment in its distribution, i.e.: 0.467 ± 0.046, 0.467 ± 0.033, 0.554 ± 0.038, 0.615 ± 0.042, and 0.675 ± 0.060 at the 10th, 25th, 50th, 75th, and 90th percentiles of its distribution. This was due to forced expiratory flow at 75% of FVC (FEF75%), whose quantile-specific h 2 increased an average of 0.0042 ± 0.0008 for every one-percent increment in its distribution. It is speculated that previously reported gene-environment interactions may be partially attributable to quantile-specific h 2 , i.e., greater heritability in individuals with lower FEV 1 /FVC due to smoking or airborne particles exposure vs. nonsmoking, unexposed individuals. Conclusion: Heritabilities of FEV 1 /FVC, MMEF, and FEF75% from quantile-regression of offspring-parent and sibling spirometric data suggest their quantile-dependent expressivity.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Use of the Airborne Visible/Infrared Imaging Spectrometer to calibrate the optical sensor on board the Japanese Earth Resources Satellite-1

We describe an experiment to calibrate the optical sensor (OPS) on board the Japanese Earth Resources Satellite-1 with data acquired by the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS). On 27 Aug. 1992 both the OPS and AVIRIS acquired data concurrently over a calibration target on the surface of Rogers Dry Lake, California. The high spectral resolution measurements of AVIRIS have been convolved to the spectral response curves of the OPS. These data in conjunction with the corresponding OPS digitized numbers have been used to generate the radiometric calibration coefficients for the eight OPS bands. This experiment establishes the suitability of AVIRIS for the calibration of spaceborne sensors in the 400 to 2500 nm spectral region.

Green, Robert O.↗
NASA NTRS2014

Calculation of Operations Efficiency Factors for Mars Surface Missions

For planning of Mars surface missions, to be operated on a sol-by-sol basis by a team on Earth (where a "sol" is a Martian day), activities are described in terms of "sol types" that are strung together to build a surface mission scenario. Some sol types require ground decisions based on a previous sol's results to feed into the activity planning ("ground in the loop"), while others do not. Due to the differences in duration between Earth days and Mars sols, for a given Mars local solar time, the corresponding Earth time "walks" relative to the corresponding times on the prior sol/day. In particular, even if a communication window has a fixed Mars local solar time, the Earth time for that window will be approximately 40 minutes later each succeeding day. Further complexity is added for non-Mars synchronous communication relay assets, and when there are multiple control centers in different Earth time zones. The solution is the development of "ops efficiency factors" that reflect the efficiency of a given operations configuration (how many and location of control centers, types of communication windows, synchronous or non-synchronous nature of relay assets, sol types, more-or-less sustainable operations schedule choices) against a theoretical "optimal" operations configuration for the mission being studied. These factors are then incorporated into scenario models in order to determine the surface duration (and therefore minimum spacecraft surface lifetime) required to fulfill scenario objectives. The resulting model is used to perform "what-if" analyses for variations in scenario objectives. The ops efficiency factor is the ratio of the figure of merit for a given operations factor to the figure of merit for the theoretical optimal configuration. The current implementation is a pair of models in Excel. The first represents a ground operations schedule for 500 sols in each operations configuration for the mission being studied (500 sols was chosen as being a long enough time to capture variations in relay asset interactions, Earth/Mars time phasing, and seasonal variations in holidays). This model is used to estimate the ops efficiency factor for each operations configuration. The second model in a separate Excel spreadsheet is a scenario model, which uses the sol types to rack up the total number of "scenario sols" for that scenario (in other words, the ideal number of sols it would take to perform the scenario objectives). Then, the number of sols requiring ground in the loop is calculated based on the soil types contained in the given scenario. Next, the scenario contains a description of what sequence of operations configurations is used, for how many days each, and this is used with the corresponding ops efficiency factors for each configuration to calculate the "ops duration" corresponding to that scenario. Finally, a margin is applied to determine the minimum surface lifetime required for that scenario. Typically, this level of analysis has not been performed until much later in the mission, and has not been able to influence mission design. Further, the notion of moving to sustainable operations during Prime Mission - and the effect that that move would have on surface mission productivity and mission objective choices - has not been encountered until the most recent rover missions (MSL and Mars 2018).

Layback, Sharon L.↗
NASA NTRSDate not supplied

Leveling Arguments: Easier Said Than Done

The aerospace industry’s current desire to rapidly adopt new technologies is inconsistent with the traditional approach to creating new aerospace certification standards. To address this, an FAA-sponsored international Overarching Properties Working Group comprising industry representatives and certifying agencies has introduced the concept of Overarching Properties (OPs). OPs provide a foundation for proposing alternative Means of Compliance (MoC) by demonstrating a product's possession of the Intent, Correctness, and Innocuity properties. Handling criticality levels with the OPs is in its infancy but still required to integrate alternative MoC into the existing aerospace certification infrastructure. This paper examines the impact of criticality levels on the creation and evaluation of OP-related arguments (OPRAs), specifically focusing on the Auxiliary Power Unit (APU) system. The study highlights the need for tailored OPRA creation based on assigned criticality levels and proposes self-assessment techniques to strengthen arguments. This research serves as a stepping stone in exploring criticality levels for OPs and bridging the gap in aerospace certification practices.

argument↗
DOE OSTI2021

Institutional and Policy Landscape for Solar-Plus-Storage Deployment by Electric Cooperatives

As co-location with battery storage has become a significant solar project-design trend across the United States, policies at all levels have started to adjust. Generally, these policies address battery storage development in major, urban markets, served by large investor-owned utilities (IOUs). Yet all kinds of utilities nationwide are seeking ways to tap into the fast-growing battery storage market, and they are all stakeholders in the federal, state, and local policies that impact the storage market's development. The electric cooperative sector, which includes some 830 distribution utilities and 63 generating and transmission (G&T) utilities across a mostly rural landscape, is no exception. It is impacted by federal, state, and local government policy requirements and incentives, as well as by policies that are controlled by the sector's own institutions. The objective of this paper is to identify and discuss the various policy and institutional factors that are relevant to the electric cooperative sector, and especially to local, distribution-level electric cooperatives (co-ops) that may be interested in procuring energy storage. Given this, the paper is largely written from the local co-op perspective. It also may be useful to wholesale G&T cooperatives. Other parties that may find the paper useful include storage developers, who are often unfamiliar with co-ops; local and state policymakers addressing policy options for this sector, and local renewable or storage stakeholders, who wish to understand the policy landscape affecting their local utility. Although co-op energy storage programs may tap customer-side batteries, this examination is focused on utility-side "front of the meter" projects and the policy issues they raise.

14 SOLAR ENERGY↗
DOE OSTI2026

Overview of Wendelstein 7-X high-performance operation

The Wendelstein 7-X (W7-X) stellarator has completed two consecutive experimental campaigns OP 2.2 (Sep.-Dec. 2024) and OP 2.3 (Feb.-May 2025) under a new operational strategy enabling more than one year of uninterrupted device availability. This approach, supported by exceptionally high subsystem reliability, allowed sustained high-efficiency plasma operations with up to 80–100 discharges per day across a broad range of magnetic configurations. Several key technical upgrades-most notably the first operation of a 1.5 MW class steady-state gyrotron, a new steady-state pellet injector, and advanced real-time feedback control systems significantly enhanced heating, fueling, and plasma control capabilities. Together, these improvements enabled major advances in long-pulse performance, high-β operation, and confinement optimization. Long-pulse discharges achieved 1.8 GJ of injected energy under fully detached divertor conditions, while reduced-field scenarios facilitated record volume-averaged β values approaching 3%. High-performance plasmas with centrally peaked density profiles, created via neutral beam injection (NBI) or sustained pellet fueling, demonstrated strongly reduced turbulent transport and stellarator-record fusion triple products. Complementary studies of power exhaust and divertor heat loads revealed the role of scrape-off-layer drift physics in shaping strike-line patterns under attached conditions. Together, the results from OP 2.2 and OP 2.3 significantly expand the operational space of W7-X and strengthen its role as a leading platform for steady-state stellarator research and reactor-relevant plasma scenarios.

Wendelstein 7-X↗
DOE OSTI2022

Strong increase in ultrasound attenuation below T c in Sr 2 RuO 4 : Possible evidence for domains

Recent experiments suggest that Sr 2 RuO 4 has a two-component superconducting order parameter (OP). A two-component OP has multiple degrees of freedom in the superconducting state that can result in low-energy collective modes or the formation of domain walls—a possibility that would explain a number of experimental observations including the smallness of the signature of time reversal symmetry breaking at T c and telegraph noise in critical current experiments. We use resonant ultrasound spectroscopy to perform ultrasound attenuation measurements across the superconducting T c of Sr 2 RuO 4 . We find that compressional sound attenuation increases by a factor of 7 immediately below T c , in sharp contrast with what is found in both conventional (s-wave) and high-T c (d-wave) superconductors. Our observations are most consistent with the presence of domain walls that separate different configurations of the superconducting OP. Here, the fact that we only observe an increase in sound attenuation for compressional strains, and not for shear strains, suggests an inhomogeneous superconducting state formed of two distinct, accidentally degenerate superconducting OPs that are not related to each other by symmetry. Whatever the mechanism, a factor of 7 increase in sound attenuation is a singular characteristic that must be reconciled with any potential theory of superconductivity in Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elastic proton scattering off nonzero spin nuclei

In recent years, we constructed a microscopic optical potential (OP) for elastic nucleon-nucleus ( NA ) scattering using modern approaches based on chiral theories for the nucleon-nucleon ( NN ) interaction. The OP was derived at first order of the spectator expansion in Watson multiple scattering theory and its final expression was a folding integral between the NN t matrix and the nuclear density of the target. Two- and three-body forces are consistently included both in the target and in the projectile description. The purpose of this work is to apply our microscopic OP to nuclei characterized by a ground state of spin-parity quantum numbers J π ≠ 0 + . We extended our formalism to include the spin of the target nucleus. The full amplitudes of the NN reaction matrix are retained in the calculations starting from two- and three-body chiral forces. The microscopic OP can be applied in the energy range 100 ≤ E ≤ 350 MeV. Finally, we show a remarkable agreement with experimental data for the available observables and, simultaneously, provide reliable estimates for the theoretical uncertainties. This work paves the way toward a full microscopic approach to inelastic NA scattering, showing that the derivation of optical potentials between states with J π ≠ 0 + is completely under control.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Initial Results on a New Light-Duty 2.7-L Opposed-Piston Gasoline Compression Ignition Multi-Cylinder Engine

Abstract Gasoline compression ignition (GCI) is a cost-effective approach to achieving diesel-like efficiencies with low emissions. The fundamental architecture of the two-stroke Achates Power Opposed-Piston (OP) Engine enables GCI by decoupling piston motion from cylinder scavenging, allowing for flexible and independent control of cylinder residual fraction and temperature leading to improved low-load combustion. In addition, the high peak cylinder pressure and noise challenges at high-load operation are mitigated by the lower brake mean effective pressure (BMEP) operation and faster heat release for the same pressure rise rate of the OP Engine. These advantages further solidify the performance benefits of the OP Engine and demonstrate the near-term feasibility of advanced combustion technologies, enabled by the opposed-piston architecture. This paper presents initial results from steady-state testing on a brand new 2.7-L OP GCI multi-cylinder engine (MCE) designed for light-duty truck applications. Successful GCI operation calls for a high compression ratio (CR), leading to higher combustion stability at low loads, higher efficiencies, and lower cycle HC + NOX emissions. Initial results show a cycle average brake thermal efficiency (BTE) of 31.7%, which is already greater than 11% conventional engines, after only ten weeks of testing. Emissions results suggest that Tier 3 Bin 160 levels can be achieved using a traditional diesel after-treatment system. Combustion noise was well controlled at or below the United States Council for Automotive Research limits. In addition, initial results on catalyst light-off mode with GCI are also presented.

Energy & Fuels↗
DOE OSTI2021

Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling

We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗