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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Equilibrium carbon isotope fractionation factors of hydrocarbons: Semi-empirical force-field method

Here, we have calculated the reduced partition function ratios for carbon isotopes (β-factor) of 67 hydrocarbons (alkanes, alkenes, alkynes, cycloalkanes, and aromatics), including their 267 single-substituted isotopomers. The calculations were performed using the harmonic oscillator – rigid rotator model and the Urey / Bigeleisen-Mayer approach. Normal frequencies of molecular vibrations of the isotopologues were calculated from the molecular structures data and valence field force constants stored in the Light-handled Elucidation of Vibrations (LEV) database elaborated by Dr. Gribov and his colleagues in Russia. The LEV database is constructed from experimental spectroscopic and structural data by solving inverse problems of molecular vibrations. The LEV is internally consistent and the most comprehensive database available to date. The β-factor were calculated in the temperature range of 200–800 K with a 10 K step. Our calculations predict that the β-factors increase with an increasing number of C atoms within the same groups of hydrocarbons (e.g., alkanes). Our calculations also show a general descending order of 13 C enrichments among the different groups of hydrocarbons: cycloalkanes, aromatics, alkenes (double bonds) and isoalkanes, alkanes, alkynes (triple bonds). Position-specific, intramolecular isotope effects within hydrocarbons are determined by the β-factors of C in the different functional groups in the order: quaternary (C), tertiary (methine, CH), secondary (methylene, CH 2 ), primary (methyl, CH 3 ) and double bond (C=C), saturated bond (C - C), triple bond (HC≡). Our calculations on bulk and position-specific carbon isotope β-factors of the hydrocarbons, which are generally consistent with very limited ab initio calculations in the literature, are internally consistent and the most comprehensive to date for future applications to position-specific isotope geochemistry of hydrocarbons.

58 GEOSCIENCES↗
DOE OSTI2019

Clean and Convenient Tessellations for Number Counting Jastrow Factors

We introduce a basis of counting functions that, by cleanly tessellating three-dimensional space, allows real space number counting Jastrow factors to be straightforwardly applied to general molecular situations. Here, by exerting direct control over electron populations in local regions of space and encoding pairwise correlations between these populations, these Jastrow factors allow even very simple reference wave functions to adopt nodal surfaces well suited to many strongly correlated settings. Being trivially compatible with traditional Jastrow factors and diffusion Monte Carlo and having the same cubic per-sample cost scaling as a single determinant trial function, these Jastrow factors thus offer a powerful new route to the simultaneous capture of weak and strong electron correlation effects in a wide variety of molecular and materials settings. In multiple strongly correlated molecular examples, we show that even when paired with the simplest possible single determinant reference, these Jastrow factors allow quantum Monte Carlo to out-perform coupled cluster theory and approach the accuracy of traditional multireference methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A new method to construct a horizontal resolution-dependent wind speed adjustment factor for tropical cyclones in global climate model simulations

A new method to construct a horizontal resolution-dependent wind speed adjustment factor for evaluating tropical cyclones (TCs) in global climate models (GCMs) is presented here. In contrast to the previous studies that used idealized axisymmetric wind fields, this study analyzes 48 hours of 10-second surface wind fields from 1-km TC simulations. The adjustment factor is derived from filtering the simulated TC wind fields onto various horizontal grid spacings typical of those used in GCMs. The new adjustment factor leads to TCs with greater intensity than the existing adjustment factors for horizontal grid spacings smaller than 30 km. This difference is attributed to more realistic wind fields in the TC simulations that contain highly asymmetric, localized patches of higher wind speeds instead of axisymmetric wind fields. Applying the new adjustment factor to select GCM simulations suggests the common interpretation of low-intensity bias in GCM-simulated TCs might be slightly exaggerated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Macroscopic weavable fibers of carbon nanotubes with giant thermoelectric power factor

Low-dimensional materials have recently attracted much interest as thermoelectric materials because of their charge carrier confinement leading to thermoelectric performance enhancement. Carbon nanotubes are promising candidates because of their one-dimensionality in addition to their unique advantages such as flexibility and light weight. However, preserving the large power factor of individual carbon nanotubes in macroscopic assemblies has been challenging, primarily due to poor sample morphology and a lack of proper Fermi energy tuning. Here, we report an ultrahigh value of power factor (14± 5 mW m -1 K -2 ) for macroscopic weavable fibers of aligned carbon nanotubes with ultrahigh electrical and thermal conductivity. The observed giant power factor originates from the ultrahigh electrical conductivity achieved through excellent sample morphology, combined with an enhanced Seebeck coefficient through Fermi energy tuning. We fabricate a textile thermoelectric generator based on these carbon nanotube fibers, which demonstrates high thermoelectric performance, weavability, and scalability. The giant power factor we observe make these fibers strong candidates for the emerging field of thermoelectric active cooling, which requires a large thermoelectric power factor and a large thermal conductivity at the same time.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Quantum Annealing for Prime Factorization

We have developed a framework to convert an arbitrary integer factorization problem to an executable Ising model by first writing it as an optimization function then transforming the k-bit coupling (k ≥ 3) terms to quadratic terms using ancillary variables. Our resource-efficient method uses O (log 2 ( N )) binary variables (qubits) for finding the factors of an integer N. We present how to factorize 15, 143, 59989, and 376289 using 4, 12, 59, and 94 logical qubits, respectively. This method was tested using the D-Wave 2000Q for finding an embedding and determining the prime factors for a given composite number. The method is general and could be used to factor larger integers as the number of available qubits increases, or combined with other ad hoc methods to achieve better performances for specific numbers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Spectral dispersion of the linewidth enhancement factor and four wave mixing conversion efficiency of an InAs/GaAs multimode quantum dot laser

The spectral dependence of the linewidth enhancement factor (αH-factor) of a multimode InAs/GaAs quantum dot laser is analyzed. Amplified spontaneous and high-frequency modulation methods are used to experimentally retrieve the αH-factor of each longitudinal mode below and above the threshold. A dispersion of the αH-factor is unlocked across the entire optical spectrum, which is further illustrated in the context of four wave mixing experiments. The results show that the induced conversion efficiency is increased at lasing wavelengths where the linewidth enhancement is lower. These results highlight the importance of carefully monitoring the linewidth enhancement factor in quantum dot lasers especially for frequency combs and mode-locking applications in future optical communication systems.

Ding, Shihao (ORCID:0000000346416944)↗
DOE OSTI2022

Self-organized magnetic equilibria in tokamak plasmas with very low edge safety factor

Tokamak plasmas often exhibit self-organizing behavior in which internal modes shape the toroidal current density profile, a common example being the sawtooth instability. However, such behavior has not been studied in detail for edge safety factor below 2 due to disruptive kink instabilities that typically prevent operation in this regime. Now, steady tokamak plasmas with an edge safety factor down to 0.8 have been created in the Madison Symmetric Torus, where disruptions are prevented due to a thick, conductive wall and a feedback power supply that sustains the plasma current. Internal measurements and nonlinear magnetohydrodynamic modeling reveal a family of safety factor profiles with a central value clamped near unity as the edge safety factor decreases, indicating current profile broadening through a relaxation process. Furthermore, as the safety factor decreases, the magnetic fluctuations become irregular, and the electron energy confinement time decreases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

g-factor engineering with InAsSb alloys toward zero band gap limit

Band gap is known as an effective parameter for tuning the Landé g factor in semiconductors and can be manipulated in a wide range through the bowing effect in ternary alloys. In this work, using the recently developed virtual substrate technique, high-quality InAsSb alloys throughout the whole Sb composition range are fabricated and a large g factor of g≈-90 at the minimum band gap of ~0.1 eV, which is almost twice that in bulk InSb, is found. Further analysis to the zero gap limit reveals a possible gigantic g factor of g≈-200 with a peculiar relativistic Zeeman effect that disperses as the square root of magnetic field. Such a g-factor enhancement toward the narrow gap limit cannot be quantitatively described by the conventional Roth formula, as the orbital interaction effect between the nearly triply degenerated bands becomes the dominant source for the Zeeman splitting. These results may provide insights into realizing large g factors and spin-polarized states in semiconductors and topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure factors of the unitary gas under supernova conditions

Here, we compute with lattice field theory the vector and axial static structure factors of the unitary gas for arbitrary temperature above the superfluid transition and for fugacities 0.1 < $\mathcal{z}$ < 1.0 . Using the lattice formulation, we calculate beyond the validity of the virial expansion, a commonly used technique in many-body physics. We find qualitative differences in the behavior of the structure factors at high fugacity compared to the predictions of the virial expansion. Due to the large scattering length of neutrons, we expect the unitary gas structure factors to approximate the structure factors of hot neutron gases, and we therefore expect our calculations to be useful in supernova simulations, where neutron gas structure factors are needed to compute in-medium neutrino-neutron scattering rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Constraining spectroscopic factors near the r -process path using combined measurements: Kr 86 ( d , p ) 87 Kr

Background: Current nuclear structure models indicate that the shell structure near the valley of stability, with well-established shell closures at N=50, for example, changes in very neutron-rich nuclei far from stability. Single-particle properties of nuclei away from stability can be probed in single-neutron (d,p) transfer reactions with beams of rare isotopes. The interpretation of these data requires reaction theories with various effective interactions. Often, approximations made to the final bound-state potential introduce a large uncertainty in the extracted single-particle properties, in particular the spectroscopic factor. Purpose: Mitigate this uncertainty using a combined measurement method to constrain the shape of the bound-state potential and to reliably extract the spectroscopic factor. Methods: The 2 H( 86 Kr,p) 87 Kr reaction was measured at 33 MeV/u at the National Superconducting Cyclotron Laboratory (NSCL) as a test of the combined method. The reaction protons were detected with the Oak Ridge Rutgers University Barrel Array (ORRUBA) of position sensitive silicon strip detectors, the first implementation of ORRUBA coupled to the S800 spectrograph with fast beams at NSCL. Results: These measurements at 33 MeV/u are combined with previous studies of the 86 Kr(d,p) reaction at 5.5 MeV/u to demonstrate a successful case of the combined method to constrain the shape of the single-particle potential and deduce asymptotic normalization coefficients and spectroscopic factors. In particular, the single-particle asymptotic normalization coefficient for the ground state of 87 Kr was constrained to b d5/2 =6.46$^{+1.12}_{–0.57}$ fm –1/2 , and therefore the deduced spectroscopic factor is S=0.44$^{+0.09}_{–0.13}$ with uncertainties dominated by experimental statistics. Conclusions: By combining measurements at two very different beam energies, single-particle asymptotic normalization coefficients, at least for low angular momentum transfers, can be constrained. Thus, spectroscopic factors can be deduced with uncertainties dominated by experimental uncertainties, rather than limited knowledge of bound-state potential parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Unified description of DGLAP, CSS, and BFKL evolution: TMD factorization bridging large and small x

This paper introduces a transverse-momentum dependent (TMD) factorization scheme designed to unify both large and small Bjorken-x regimes. We compute the next-to-leading order quantum chromodynamics (QCD) corrections to the gluon TMD operator for an unpolarized hadron within this proposed scheme. This leads to the emergence of a new TMD evolution, incorporating those in transverse momentum, rapidity, and Bjorken-x. When matched to the collinear factorization scheme, our factorization scheme faithfully reproduces the well-established Dokshitzer-Gribov-Lipatov-Altarelli-Parisi and Collins-Soper-Sterman (CSS) evolutions. Conversely, matching with high-energy factorization not only yields the Balitsky-Fadin-Kuraev-Lipatov evolution but also reveals distinctive signatures of CSS logarithms. The development of this novel TMD factorization scheme, capable of seamlessly reconciling disparate Bjorken-x regimes and faithfully reproducing established QCD evolution equations, has the potential to significantly advance our comprehension of high-energy processes and three-dimensional parton structures of hadrons. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Novel Measurement of the Neutron Magnetic Form Factor from A=3 Mirror Nuclei

The electromagnetic form factors of the proton and neutron encode information on the spatial structure of their charge and magnetization distributions. While measurements of the proton are relatively straightforward, the lack of a free neutron target makes measurements of the neutron's electromagnetic structure more challenging and more sensitive to experimental or model-dependent uncertainties. Various experiments have attempted to extract the neutron form factors from scattering from the neutron in deuterium, with different techniques providing different, and sometimes large, systematic uncertainties. We present results from a novel measurement of the neutron magnetic form factor using quasielastic scattering from the mirror nuclei 3 H and 3 He, where the nuclear effects are larger than for deuterium but expected to largely cancel in the cross-section ratios. We extracted values of the neutron magnetic form factor for low-to-modest momentum transfer, 0.6 < Q 2 < 2.9 GeV 2 , where existing measurements give inconsistent results. The precision and Q 2 range of these data allow for a better understanding of the current world’s data and suggest a path toward further improvement of our overall understanding of the neutron’s magnetic form factor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

GPU Accelerated Sparse Cholesky Factorization

The solution of sparse symmetric positive definite linear systems is an important computational kernel in large-scale scientific and engineering modeling and simulation. We will solve the linear systems using a direct method, in which a Cholesky factorization of the coefficient matrix is performed using a right-looking approach and the resulting triangular factors are used to compute the solution. Sparse Cholesky factorization is compute intensive. In this work we investigate techniques for reducing the factorization time in sparse Cholesky factorization by offloading some of the dense matrix operations on a GPU. We will describe the techniques we have considered. We achieved up to 4x speedup compared to the CPU-only version.

Karsavuran, M Ozan↗
DOE OSTI2020

Factors and Considerations for Modeling Loss of a GaN-based Inverter

The article investigates the impacts of four often-neglected factors on the loss model of a GaN-based full-bridge inverter: parasitic capacitance of the devices, dynamics of junction temperature (Tj) under time-varying power dissipation (Ploss), case temperature estimation, and detailed considerations of the passive components. Procedures to calculate the converter loss considering the above factors are proposed and implemented. A 4.5-kW hard-switching inverter prototype using gallium nitrite (GaN) high-electron-mobility transistors is used to experimentally demonstrate the impact of each factor on the converter loss model. Furthermore, it is found that the accuracy of a converter loss model is mainly affected by the passive components at the light load condition, whereas the thermal and loss models of the active components become the major factors as the output power increases. The results show that after considering the above factors, the converter loss discrepancy between calculation and measurement can be reduced from 30.6 W (28%) to 2.5 W (less than 3%) at heavy load (Po = 4.5 kW), while at the light load condition (Po = 500 W), it is reduced from 3.9 W (28%) to 2.6 W (16%). Furthermore, the difference between simulated and measured case temperature of the GaN devices is within 6 °C.

42 ENGINEERING↗
DOE OSTI2018

Environmental factors function as constraints on soil nitrous oxide fluxes in bioenergy feedstock cropping systems

Abstract Nitrous oxide (N 2 O) is a potent greenhouse gas and major component of the net global warming potential of bioenergy feedstock cropping systems. Numerous environmental factors influence soil N 2 O production, making direct correlation difficult to any one factor of N 2 O fluxes under field conditions. We instead employed quantile regression to evaluate whether soil temperature, water‐filled pore space ( WFPS ), and concentrations of soil nitrate ( ) and ammonium ( ) determined upper bounds for soil N 2 O flux magnitudes. We collected data over 6 years from a range of bioenergy feedstock cropping systems including no‐till grain crops, perennial warm‐season grasses, hybrid poplar, and polycultures of tallgrass prairie species each with and without nitrogen (N) addition grown at two sites. The upper bounds for soil N 2 O fluxes had a significant and positive correlation with all four environmental factors, although relatively large fluxes were still possible at minimal values for nearly all factors. The correlation with was generally weaker, suggesting it is less important than in driving large fluxes. Quantile regression slopes were generally lower for unfertilized perennials than for other systems, but this may have resulted from a perpetual state of nitrogen limitation, which prevented other factors from being clear constraints. This framework suggests efforts to reduce concentrations of in the soil may be effective at reducing high‐intensity periods—”hot moments”—of N 2 O production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Exploring phage–host interactions in Burkholderia cepacia complex bacterium to reveal host factors and phage resistance genes using CRISPRi functional genomics and transcriptomics

Complex interactions of bacteriophages with their bacterial hosts determine phage host range and infectivity. While phage defense systems and host factors have been identified in model bacteria, they remain challenging to predict in non-model bacteria. In this paper, we integrate functional genomics and transcriptomics to investigate phage–host interactions, revealing active phage resistance and host factor genes in Burkholderia cenocepacia K56-2. Burkholderia cepacia complex species are commonly found in soil and are opportunistic pathogens in immunocompromised patients. We studied infection of B. cenocepacia K56-2 with Bcep176, a temperate phage isolated from Burkholderia multivorans. A genome-wide dCas9 knockdown library targeting B. cenocepacia K56-2 was constructed, and a pooled infection experiment identified 63 novel genes or operons coding for candidate host factors or phage resistance genes. The activities of a subset of candidate host factor and resistance genes were validated via single-gene knockdowns. Transcriptomics of B. cenocepacia K56-2 during Bcep176 infection revealed that expression of genes coding for host factor and resistance candidates identified in this screen was significantly altered during infection by 4 h post-infection. Identifying which bacterial genes are involved in phage infection is important to understand the ecological niches of B. cenocepacia and its phages, and for designing phage therapies.

Bacterial Pathogenesis↗
DOE OSTI2025

The Shape Factor for Pits and Its Impact on Pit Stability

This study employs the finite element method (FEM) to predict the impact of pit shape on pit stability via shape factors of various pit geometries relevant to localized corrosion. Lower values of the shape factor indicate an increased ease in maintaining pit stability. Analyzed geometries include undercut pits, bispherical pit-within-pit structures, and covered pits with perforated (lacy) covers. The effect of the water layer thickness, transport properties of the electrolyte inside and outside the pit, and cathode location on the pit shape factor were also explored. Results show that occluded pits exhibit lower shape factors than open ones, with disk-shaped pits decreasing further as c/r ratio and occlusion angle increase. The findings also suggest minimal influence from a secondary pit if the primary remains active. An equation is presented that quantifies the impact of lacy covers, revealing significant shape factor value reduction. Additionally, high salt concentrations inside pits have a limited stabilizing effect compared to geometry, while thin water layers and adjacent cathodic/sinks reduce pit stability.

Shehi, A. (ORCID:0009000271548041)↗
DOE OSTI2019

Chemoprevention Uptake for Breast Cancer Risk Reduction Varies by Risk Factor

Background/Objective: The efficacy of chemoprevention for breast cancer risk reduction has been demonstrated in randomized controlled trials; however, use remains low. We sought to determine whether uptake differed by risk factors, and to identify reasons for refusal and termination. Methods: Women seen in a high-risk clinic from October 2014 to June 2017 considered eligible for chemoprevention (history of lobular carcinoma in situ, atypia, family history of breast/ovarian cancer, genetic mutation, or history of chest wall radiation) were retrospectively identified. Breast cancer risk factors were compared among those with and without chemoprevention use, and compliance was noted. Results: Overall, 1506 women were identified, 24% with prior/current chemoprevention use. Women ≥ 50 years of age were more likely to use chemoprevention than women < 50 years of age (28% vs. 11%, p < 0.001). Chemoprevention use by risk factor ranged from 7 to 40%. Having multiple risk factors did not increase use. Significant variation by risk factor was present among women ≥ 50 years of age (p < 0.001), but not among women < 50 years of age (p = 0.1). Among women with a documented discussion regarding chemoprevention (575/1141), fear of adverse effects was the most common refusal reason (57/156; 36%). The majority of women (61%) who initiated chemoprevention completed 5 years. Conclusion: Chemoprevention use among women at increased risk for breast cancer remains low, with more frequent use among women ≥ 50 years of age. These data highlight the need for ongoing educational efforts and counseling, as the majority who begin therapy complete 5 years of use. Given the fear of adverse effects as well as low uptake, particularly among women < 50 years of age, alternative risk-reducing strategies are needed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗