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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.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Comparison of Results from Recent NNSA and CEA Measurements of the 239 Pu(n, f) Prompt Fission Neutron Spectrum

The National Nuclear Security Administration (NNSA)/DP French Alternative Energies and Atomic Energy Commission (CEA)/DAM agreement on cooperation on fundamental science is a U.S.-French collaborative effort to combine intellectual and experimental resources and further the relevant nuclear science. Recently, both the NNSA and CEA experimental teams performed high-statistics measurements of the 239 Pu(n, f) prompt fission neutron spectrum (PFNS) at the Los Alamos Neutron Science Center, both of which were recently published in the journal Physical Review C. These separate measurements used the same experimental area and a common neutron detector array, but differ in many aspects, including background assessments, data acquisition systems and philosophies, fission detectors, and PFNS extraction techniques. Hence, some aspects of the experimental methods and associated uncertainties are highly correlated while others are independent. The results from both measurements broke new ground for PFNS measurements given their higher accuracy and more detailed study of corrections necessary for the measured quantity compared to existing literature measurements, and both will significantly impact PFNS nuclear data evaluations for the foreseeable future. Here, the focus of this work is to document a comparison of the results from these distinct measurements in terms of the acquired data, the PFNS results, and the measured average PFNS energies. While systematic differences between the PFNS results are present on the 1–3% level, the acquired data relative to each respective measurement at low incident neutron energies are in remarkable agreement, as are the conclusions regarding the magnitude and position of features in the PFNS relating to second-chance fission, third-chance fission, and pre-equilibrium neutron emission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

A New Polyethylene Scattering Law Determined Using Inelastic Neutron Scattering

Monte Carlo neutron transport codes such as MCNP rely on accurate data for nuclear physics cross-sections to produce accurate results. At low energy, this takes the form of scattering laws based on the dynamic structure factor, S (Q, E). High density polyethylene (HDPE) is frequently employed as a neutron moderator at both high and low temperatures, however the only cross-sections available are for T =300 K, and the evaluation has not been updated in quite some time. In this paper we describe inelastic neutron scattering measurements on HDPE at 5 and 300 K which are used to improve the scattering law for HDPE. We describe the experimental methods, review some of the past HDPE scattering laws, and compare computations using these models to the measured S (Q, E). The total cross-section is compared to available data, and the treatment of the carbon secondary scatterer as a free gas is assessed. We also discuss the use of the measurement itself as a scattering law via the 1 phonon approximation. We show that a scattering law computed using a more detailed model for the Generalized Density of States (GDOS) compares more favorably to this experiment, suggesting that inelastic neutron scattering can play an important role in both the development and validation of new scattering laws for Monte Carlo work.

Lavelle, Christopher M↗
DOE OSTI2021

New approach to precisely measure γ-ray intensities for long-lived fission products, with results for the decay of 95 Zr

For many fission products, the rays emitted following decay provide an easily-detectable signature that can be used to identify their quantities and distributions in a sample. As a result, γ-ray spectroscopy is often exploited to study fission-product yields, provided sufficiently accurate information on the γ-ray intensity is available. However, in many cases, the uncertainties in the existing nuclear data are large enough that they compromise the precision achievable for modern experiments and applications. To address this need, we have developed a new experimental method that is well suited to precisely measure absolute γ-ray intensities in the β decay of long-lived fission products. The approach involves the production of a radiopure sample by implantation of a mass-separated ion beam from the CAlifornium Rare Isotope Breeder Upgrade (CARIBU) facility on a thin carbon foil. The emitted β-decay radiation is detected with a 4π gas proportional counter and a meticulously efficiency-calibrated high-purity germanium (HPGe) detector. As a first measurement to demonstrate the approach, we studied the absolute γ-ray intensities of the strongest transitions following the β decay of 95 Zr and its decay-daughter 95 Nb, and determined them to fractional precisions of better than 1–2%. In addition, with a larger sample of activity produced through neutron irradiation of an isotopically-enriched Zr foil, we performed a high-precision measurement of the relative γ-ray intensities following the decay of 95 Zr with just the HPGe detector. Here, the sample-production method at CARIBU and the coincidence detection approach demonstrated here can be applied to study fission products with half-lives longer than a day, which includes isotopes important not only for nuclear-energy and national-security applications, but also for medical-isotope research and environmental monitoring.

4π↗
DOE OSTI2023

Compositional effects on the chemical durabilities of aluminophosphate glasses: A review

Phosphate glasses have a range of applications including as hosts for immobilizing radioactive wastes. Studies have shown that addition of iron and/or aluminum oxides can drastically improve the chemical durability of phosphate glasses where the accurate measurement of chemical durability is one of the most important factors for determining the long-term viability of a given waste form. However, due to inconsistencies with the experimental methods used to generate chemical durability data, comparing and interpreting such data is a tedious task. These variables include the temperature of the test, the specimen form (e.g., coupon, particles), the pressure of the test (e.g., atmospheric pressure, elevated pressure in an autoclave), the exposure time, the exposure medium, and how the loss is documented (e.g., total mass lost, normalized elemental release). This review paper summarizes a large collection of chemical durability tests on aluminophosphate glasses in various studies. In addition, the effects of different oxides on the properties of phosphate glasses are summarized.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

High pressure thermoelasticity and sound velocities of Fe-Ni-Si alloys

The Earth's iron-dominant core is known to contain nickel from cosmochemical analysis and some amount of light elements from geophysical constraints on density and seismic wave velocities. Although there have been several studies to constrain thermoelastic properties of iron-alloys, there has been no systematic study on the effects of nickel and light elements on properties of iron using the same experimental methods and data analysis approach. We conducted nuclear resonant inelastic X-ray scattering and X-ray diffraction experiments on body-centered cubic and hexagonal close-packed (hcp) Fe 0.91 Ni 0.09 and Fe 0.8 Ni 0.1 Si 0.1 up to 104 GPa and 86 GPa, respectively, and compare to similar measurements conducted on hcp-Fe up to 171 GPa. Specifically, we determine the Debye sound velocity from the low-energy transfer region of the (partial) phonon density of states (DOS) using the equation of state determined for each material and a new approach which utilizes information criteria and probability distributions. Nickel decreases the shear velocity of iron, while 10 at% Si has little to no effect on the shear velocity of Fe 0.91 Ni 0.09 . We observe that the shape of the phonon DOS of these alloys remains similar with increasing pressure. In the measured compression range, we therefore apply a generalized scaling law to describe the volume dependence of the phonon DOS and find that the vibrational Grüneisen parameters of hcp-Fe 0.91 Ni 0.09 are nearly indistinguishable from those hcp-Fe and those for Fe 0.8 Ni 0.1 Si 0.1 trend lower. From the vibrational free energy, we constrain the harmonic vibrational component of thermal pressure, which shows a significant positive deviation from theoretical calculations of hcp-Fe at pressures and temperatures of Earth's core. Collectively, our results demonstrate that the effects of nickel should be considered when modeling iron-rich planetary cores.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Gamma radiation effects on siloxane-based additive manufactured structures

Siloxane-basedadditive manufactured structures prepared by the direct ink write (DIW) technology were exposed to ionizing irradiation in order to gauge radiolysis effects on structure-property relationships. These well-defined 3-D structures were subjected to moderate doses of gamma irradiation in an inert atmosphere and characterized by a suite of experimental methods. Changes in thermal, chemical, microstructure, and mechanical properties were then evaluated by DSC, TGA, FT-IR, mass spectroscopy, EPR, solvent swelling, SEM, and uniaxial compressive load techniques. Our results demonstrated that 3-D structures made from aromatic-free siloxane resins exhibited hardening after being exposed to gamma radiation. This effect was accompanied by gas evolution, decreasing in crystallization levels, decreasing in solvent swelling and damage to the microstructure. Furthermore, long-lived radiation-induced radicals were not detected by EPR methods. Our results are consistent with cross-link formation being the dominant degradation mechanism over chain scission reactions. On the other hand, 3-D structures made from high phenyl content siloxane resins showed little radiation damage as evidenced by low off gassing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

New insights into RAS biology reinvigorate interest in mathematical modeling of RAS signaling

RAS is the most frequently mutated gene across human cancers, but developing inhibitors of mutant RAS has proven to be challenging. Given the difficulties of targeting RAS directly, drugs that impact the other components of pathways where mutant RAS operates may potentially be effective. However, the system-level features, including different localizations of RAS isoforms, competition between downstream effectors, and interlocking feedback and feed-forward loops, must be understood to fully grasp the opportunities and limitations of inhibiting specific targets. Mathematical modeling can help us discern the system-level impacts of these features in normal and cancer cells. New technologies enable the acquisition of experimental data that will facilitate development of realistic models of oncogenic RAS behavior. In light of the wealth of empirical data accumulated over decades of study and the advancement of experimental methods for gathering new data, modelers now have the opportunity to advance progress toward realization of targeted treatment for mutant RAS-driven cancers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures

Structures of biomolecular systems are increasingly computed by integrative modeling. In this approach, a structural model is constructed by combining information from multiple sources, including varied experimental methods and prior models. In 2019, a Workshop was held as a Biophysical Society Satellite Meeting to assess progress and discuss further requirements for archiving integrative structures. The primary goal of the Workshop was to build consensus for addressing the challenges involved in creating common data standards, building methods for federated data exchange, and developing mechanisms for validating integrative structures. The summary of the Workshop and the recommendations that emerged are presented here.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

2D-DIGE and MALDI TOF/TOF MS analysis reveal that small GTPase signaling pathways may play an important role in cadmium-induced colon cell malignant transformation

Cadmium is a toxic heavy metal present in the environment and in industrial materials. Cadmium has demonstrated carcinogenic activity that induces cell transformation, but how this occurs is unclear. We used 2D-DIGE and MALDI TOF/TOF MS combined with bioinformatics and immunoblotting to investigate the molecular mechanism of cadmium transformation. We found that small GTPases were critical for transformation. Additionally, proteins involved in mitochondrial transcription, DNA repair, and translation also had altered expression patterns in cadmium treated cells. Collectively, our results suggest that activation of small GTPases contributes to cadmium-induced transformation of colon cells. - Highlights: • Colon epithelial cell line is firstly successfully transformed by cadmium. • 2D-DIGE is applied to visualize the differentially expressed proteins. • RhoA plays an important role in cadmium induced malignant transformation. • Bioinformatic and experimental methods are combined to explore new mechanisms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

When does atomic resolution plan view imaging of surfaces work?

We present that surface structures that are different from the corresponding bulk, reconstructions, are exceedingly difficult to characterize with most experimental methods. Scanning tunneling microscopy, the workhorse for imaging complex surface structures of metals and semiconductors, is not as effective for oxides and other insulating materials. This paper details the use of transmission electron microscopy plan view imaging in conjunction with image processing for solving complex surface structures. We address the issue of extracting the surface structure from a weak signal with a large bulk contribution. This method requires the sample to be thin enough for kinematical assumptions to be valid. The analysis was performed on two sets of data, c(6×2) on the (100) surface and (3×3) on the (111) surface of SrTiO 3 , and was unsuccessful in the latter due to the thickness of the sample and a lack of inversion symmetry. In conclusion, the limits and the functionality of this method are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Refined Synthesis and Crystal Growth of Pb{sub 2}P{sub 2}Se{sub 6} for Hard Radiation Detectors.

The refined synthesis and optimized crystal growth of high quality Pb2P2Se6 single crystals are reported. Improved experimental procedures were implemented to reduce the oxygen contamination and improve the stoichiometry of the single crystal samples. The impact of oxygen contamination and the nature of the stoichiometry deviation in the Pb2P2Se6 system were studied by first-principles density functional theory (DFT) electronic structure calculations as well as experimental methods. The DFT calculations indicated that the presence of interstitial oxygen atoms (O-int) leads to the formation of a deep level located near the middle of the gap, as well as a shallow acceptor level near the valence band maximum. In addition, total energy calculations of the heat of formation of Pb2P2Se6 suggest that the region of thermodynamic stability is sufficiently wide. By refining the preparative procedures, high quality Pb2P2Se6 single crystal samples were reproducibly obtained. These Pb2P2Se6 single crystals exhibited excellent optical transparency, electrical resistivity in the range of 10(11) Omega.cm, and a significant increase in photoconductivity. Infrared photoluminescence of the Pb2P2Se6 single crystals was observed over the temperature range of 15-75 K. Detectors fabricated from boules yielded a clear spectroscopic response to both Ag K alpha X-ray and Co-57 gamma-ray radiation. The electron and hole mobility lifetime product (mu tau) of the current Pb2P2Se6 detectors were estimated to be 3.1 x 10(-4) and 4.8 X 10(-5) cm(2)/V, respectively.

Wang, Peng L.↗
DOE OSTI2021

Predictive Synthesis

Current solid state synthesis intrinsically involves a multidimensional space which is challenging to parametrize and predict. The diversity of extended structures comes from the diversity of basic properties of elements of the Periodic system which may exhibit a variety of bonding modes. The fundamental challenges of prediction of the preparative outcome are further complicated by practical synthetic issues. Current development in computational and experimental methods calls for collaborative efforts to make solid state synthesis more predictable. Overall, this Perspective discusses several steps in this direction, including integration of predictions of synthetic conditions with new structure predictions, widespread in situ studies to obtain a panoramic view of the reaction mechanism, and the creation of a synthetic database to properly document all synthetic efforts, including the unsuccessful ones.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies

Hydrogen energy-based electrochemical energy conversion technologies offer the promise of enabling a transition of the global energy landscape from fossil fuels to renewable energy. Here, we present a comprehensive review of the fundamentals of electrocatalysis in alkaline media and applications in alkaline-based energy technologies, particularly alkaline fuel cells and water electrolyzers. Anion exchange (alkaline) membrane fuel cells (AEMFCs) enable the use of nonprecious electrocatalysts for the sluggish oxygen reduction reaction (ORR), relative to proton exchange membrane fuel cells (PEMFCs), which require Pt-based electrocatalysts. However, the hydrogen oxidation reaction (HOR) kinetics is significantly slower in alkaline media than in acidic media. Understanding these phenomena requires applying theoretical and experimental methods to unravel molecular-level thermodynamics and kinetics of hydrogen and oxygen electrocatalysis and, particularly, the proton-coupled electron transfer (PCET) process that takes place in a proton-deficient alkaline media. Extensive electrochemical and spectroscopic studies, on single-crystal Pt and metal oxides, have contributed to the development of activity descriptors, as well as the identification of the nature of active sites, and the rate-determining steps of the HOR and ORR. Among these, the structure and reactivity of interfacial water serve as key potential and pH-dependent kinetic factors that are helping elucidate the origins of the HOR and ORR activity differences in acids and bases. Additionally, deliberately modulating and controlling catalyst-support interactions have provided valuable insights for enhancing catalyst accessibility and durability during operation. The design and synthesis of highly conductive and durable alkaline membranes/ionomers have enabled AEMFCs to reach initial performance metrics equal to or higher than those of PEMFCs. We emphasize the importance of using membrane electrode assemblies (MEAs) to integrate the often separately pursued/optimized electrocatalyst/support and membranes/ionomer components. Operando/in situ methods, at multiscales, and ab initio simulations provide a mechanistic understanding of electron, ion, and mass transport at catalyst/ionomer/membrane interfaces and the necessary guidance to achieve fuel cell operation in air over thousands of hours. We hope that this Review will serve as a roadmap for advancing the scientific understanding of the fundamental factors governing electrochemical energy conversion in alkaline media with the ultimate goal of achieving ultralow Pt or precious-metal-free high-performance and durable alkaline fuel cells and related technologies.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Accelerators for Classical Molecular Dynamics Simulations of Biomolecules

Atomistic Molecular Dynamics (MD) simulations provide researchers the ability to model biomolecular structures such as proteins and their interactions with drug-like small molecules with greater spatiotemporal resolution than is otherwise possible using experimental methods. MD simulations are notoriously expensive computational endeavors that have traditionally required massive investment in specialized hardware to access biologically relevant spatiotemporal scales. Our goal is to summarize the fundamental algorithms that are employed in the literature to then highlight the challenges that have affected accelerator implementations in practice. We consider three broad categories of accelerators: Graphics Processing Units (GPUs), Field-Programmable Gate Arrays (FPGAs), and Application Specific Integrated Circuits (ASICs). These categories are comparatively studied to facilitate discussion of their relative trade-offs and to gain context for the current state of the art. We conclude by providing insights into the potential of emerging hardware platforms and algorithms for MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Capturing Surface Coverage Effects in Heterogeneous Catalysis

Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters therefore must be included in studies of such complex systems to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of lateral interactions between neighboring species under realistic reaction conditions. In this Perspective, we discuss the various existing computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in such studies depends on factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and the respective challenges are also discussed here. As a result, we discuss the recent developments and future of the state-of-the-art for inclusion of surface coverage and configuration into a holistic picture for accurate predictions of catalytic behavior.

09 BIOMASS FUELS↗
DOE OSTI2025

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗