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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Vibronic States and Their Effect on the Temperature and Strain Dependence of Silicon-Vacancy Qubits in 4$\textit{H}$-SiC

Silicon-vacancy qubits in silicon carbide ( Si C ) are emerging tools in quantum-technology applications due to their excellent optical and spin properties. In this paper, we explore the effect of temperature and strain on these properties by focusing on the two silicon-vacancy qubits, V1 and V2, in 4$\textit{H}$-SiC. We apply density-functional theory beyond the Born-Oppenheimer approximation to describe the temperature-dependent mixing of electronic excited states assisted by phonons. We obtain a polaronic gap of around 5 and 22 meV for the V1 and V2 centers, respectively, which results in a significant difference in the temperature-dependent dephasing and zero-field splitting of the excited states, which explains recent experimental findings. Finally, we also compute how crystal deformations affect the zero-phonon line of these emitters. Our predictions are important ingredients in any quantum applications of these qubits sensitive to these effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Pressure tuning of the charge density wave and superconductivity in 2 H -TaS 2

Both the vibrational and electrical transport properties of 2 H -TaS 2 have been investigated at high pressures and low temperatures. In this work, the collapse of the charge-density-wave order at pressures above 7.3 GPa has been verified by Raman scattering, resistivity, and Hall coefficient measurements. For pressures above the critical pressure of 7.3 GPa, the superconducting transition temperature continues to increase and reaches its maximum value at 11.5 GPa, suggesting that it is not a simple competition between the charge-density-wave order and superconductivity. Through the standard resistivity fit in the normal state, the decline of the superconducting transition temperature with increasing pressure up to 47.0 GPa is due to the decrease of interaction strength and the increase of the impurity scattering. These results are very important in understanding the superconducting mechanism of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Accurate equation of state of H 2 – He binary mixtures up to 5.4 GPa

Brillouin scattering spectroscopy has been used to obtain an accurate (<1%) ρ-P equation of state (EOS) of 1:1 and 9:1 H 2 -He molar mixtures from 0.5 to 5.4 GPa at 296 K. Our calculated equations of state indicate close agreement with the experimental data right to the freezing pressure of hydrogen at 5.4 GPa. The measured velocities agree on average, within 0.5%, of an ideal mixing model. The ρ-P EOSs presented have a standard deviation of under 0.3% from the measured densities and under 1% deviation from ideal mixing. Furthermore, a detailed discussion of the accuracy, precision, and sources of error in the measurement and analyses of our equations of state is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Cross section of neutrons from the H 2 ( n , 2 n ) reaction at E n = 15 MeV

In this work, the double-differential cross section of the deuteron breakup reaction 2 H(n, 2n) has been studied experimentally with a neutron beam energy of 15 MeV. Special attention has been devoted to estimation of background condition and multiple scattering effect in the scattering sample. Experimental data have been compared with models based on phase-space approximation used in the ENDF/B-VIII.0 data library and in the MCNP neutron transport code, as well as with rigorous model based on Faddeev equations used for cross section evaluations in JENDL data library. It was found that experimental data are better reproduced by Faddeev model, however, the model overestimates data in the low-energy region of the neutron spectrum (<4 MeV)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Variational Monte Carlo calculations of n + H 3 scattering

A paramount goal in nuclear physics is to unify ab initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound-state calculations in light systems but have seen minimal implementation in unbound systems. Here, we introduce a numerical method to improve the efficiency and accuracy of unbound-state calculations in QMC. As an initial application, we compute scattering observables for the smallest system available to probe three-body forces, the neutron-triton system, using variational Monte Carlo (VMC) wave functions. The method involves inferring long-range amplitudes in the wave function from integrals over the short-range region where all the particles interact. This approach using integral relations is well established in the literature; here, we develop it for the QMC framework. We validate our approach with a consistency check between short-range spectroscopic overlap functions computed from direct evaluation and from the integral relations; scattering amplitudes are long-range asymptotics of those overlaps. Comparison against published benchmark calculations using the same potential demonstrates that when applied to the current VMC wave functions, the integral method produces more accurate scattering observables than direct evaluation from the same variational wave function. However, it still differs noticeably from the exact results. Using additional interactions, we then present phase shifts and mixing parameters for the n + 3 H system. In particular, we present one of the first applications of the Norfolk family of local coordinate-space chiral potentials in unbound systems of A > 2. The Norfolk results accurately describe s-wave scattering but predict p-wave cross sections too large. Compared with previous QMC scattering calculations, the integral method avoids difficulties associated with the precise computation of energy differences and with convergence outside the interaction region, which is particularly severe in the variational calculation. Application of the integral method here paves the way for its use in Green's function Monte Carlo (GFMC) calculations. In GFMC, the wave functions are more accurate, but the high-precision convergence of their tails is slow, and there are additional difficulties in reading out amplitudes. Here, the integral methods will address both of those remaining problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Measurement of the energy-differential 35 Cl( n, p 0 ) 35 S cross section via the ratio with 6 Li( n, α ) 3 H

Knowledge of the neutron-induced 35 Cl ⁢(n, x) cross sections is vital to the design and certification of molten chloride fast reactors (MCFRs) since the 35 Cl (n, p 0 ) 35 S reaction is believed to be a significant reactor poison. However, recently published measurements are inconsistent with each other and with evaluation. Here, the goal of this work is to measure the 35 Cl (n, p 0 ) reaction cross section using a technique that is different from recent measurements. The experiment was conducted at Lawrence Berkeley National Laboratory's (LBNL) 88-Inch Cyclotron using thick target deuteron breakup from a 14 MeV deuteron beam. Energy-differential 35 Cl (n, p 0 ) 35 S cross sections were obtained via ratio with the 6 Li (n, a)⁢ 3 H reaction using an active target experiment with a Cs 2 ⁢LiYCl 6 (CLYC) scintillator. The 35 Cl (n, p 0 ) reaction cross section was measured from 2.02 to 7.46 MeV. The results are consistent with Kuvin et al., confirming a roughly 50% reduction in magnitude relative to the ENDF/B-VIII.0 evaluation. These data provide new insight into the role of natural Cl as an MCFR poison. The reduction of the 35 Cl (n, p 0 ) reaction cross section compared to evaluation suggests that MCFR criticality is less sensitive to Cl enrichment. This may in turn reduce building and operating costs since isotope separation may not be needed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Validity of standard model EFT studies of V H and V V production at NLO

The production of $W^±H, ZH, W^+W^-$, and $W^±Z$ pairs probes non-Standard-Model interactions of quarks, gauge bosons, and the Higgs boson. New effects can be parameterized in terms of an effective field theory (EFT) where the Lagrangian is expanded in terms of higher-dimension operators suppressed by increasing powers of a high scale Λ. We examine the importance of including next-to-leading-order QCD corrections in global fits to the coefficients of the EFT. The numerical implications on the fits due to different approaches to enforcing the validity of the EFT are quantified. We pay particular attention to the dependence of the fits on the ex-pansion in 1/Λ 2 since the differences between results calculated at $\mathcal{O}$(1/Λ 2 ) and $\mathcal{O}$(1/Λ 4 ) may give insight into the possible significance of dimension-8 effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Impact of Next-to-Leading-Order Weak Standard-Model-Effective-Field-Theory Corrections in e + e − → Z H

We present results from a complete next-to-leading order (NLO) calculation of e + e − → Z H in the standard model effective field theory (SMEFT) framework, including all contributions from dimension-six operators. At NLO, there are novel dependencies on CP violating parameters in the gauge sector, on modifications to the Higgs boson self-couplings, on alterations to the top quark Yukawa couplings, and on four-fermion operators involving the electron and the top quark, among others. We show that including only the logarithms resulting from renormalization group scaling can produce misleading results, and further, we explicitly demonstrate the constraining power of combining measurements from different energy scales. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Decentralized Interleaving of Cascaded H-Bridge Multi-Level Converters

This document proposes a simple method to decentralize the interleaving for cascaded H bridge (CHB) converters. In the proposed approach, a single signal sent from the Central controller (CC) to Local Controllers (LC) contains information about the desired pulse width and is synchronized with respect to other LC. While centralized controllers need individual signals for each of the CHB modules, the proposed method requires a single signal per phase which decreases the number of PWM channels needed. A detailed explanation of the proposed method is presented. Experimental results are presented that show the interleaving of two CHB modules for an example DC to AC application.

Montes, Oscar Andres↗
DOE OSTI2022

Medium Voltage Energy Hub Based on Multilevel Cascaded H Bridge-Dual Active Bridge Back-to-Back Converter for Power Distribution Feeders Interconnection and Multiple Simultaneous Grid Services

This paper presents a medium voltage energy hub based on a modular design of a multilevel cascaded H bridge (CHB)-dual active bridge (DAB) converter. The energy hub composed of the two CHB-DAB modules with a back-to-back topology can be utilized as a grid interconnection component between distribution feeders. The energy hub can provide multiple simultaneous grid services such as voltage regulation, power factor correction, as well as active power flow control between the connected feeders, contributing to grid flexibility, efficiency, reliability, and resilience. Circuit structure and control schemes for the energy hub including both local controllers for each converter and outer loop controllers are proposed to enable simultaneous grid services with coordination to prevent the overloading of the hub. To validate the performance of the hub, the hub system is interconnected between two IEEE 4-bus feeders and provides voltage regulation for both feeders, while controlling active power flow between them. The system and the feeders are implemented in Real-Time Digital Simulator (RTDS) for real-time simulation verification.

Choi, Jongchan↗
DOE OSTI2020

Laser Crystallization and Dopant Activation of a-Si:H Carrier-Selective Layer in TOPCon Si Solar Cells

Herein, we present a pulsed-laser processing method for crystallization and dopant activation of a highly n-doped amorphous silicon (a-Si:H) carrier-selective layer in a tunnel oxide passivated contact (TOPCon) Si solar cell structure. Here, the laser method provides enhanced conductivity and implied open circuit voltage while reducing emitter saturation current density and surface heating, as opposed to conventional high-temperature furnace annealing of the bulk Si wafer with a TOPCon structure. We identify an appropriate laser wavelength, fluence, and layer thickness using modeling and simulations. Raman and Hall effect measurements demonstrate increased crystallinity and dopant activation, whereas photoconductive decay shows enhanced surface and interface passivation quality. Additionally, we examine the role of subsequent SiNx deposition on further improving the passivation of laser-processed TOPCon layers to achieve a 5.9 kΩ/sq film sheet resistance, 2 ms effective carrier lifetime, 718 mV implied open-circuit voltage (iVOC), and 8.6 fA/cm 2 one-side recombination current density (J0) with the potential for further passivation improvement via laser process and a-Si layer thickness optimization.

14 SOLAR ENERGY↗
DOE OSTI2020

A new approach to removing H atoms in hydrogen depassivation lithography

Hydrogen deppasivation lithography (HDL) carried out by a scanning tunneling microscope (STM) is used to make patterns of Si dimers on a hydrogen passivated silicon surface. In this paper we discuss a new STM mode of operation that is highly suitable for removing single H atoms from the surface. This is made possible by changes we have made to the STM feedback control system that allows the STM to remove hydrogen atoms without switching the operational mode from imaging to lithography. Employing this method can potentially reduce the chance of tip-sample crash and increase the lithography precision.

Moheimani, S. O. Reza↗
DOE OSTI2024

Low-temperature dechlorination of polyvinyl chloride (PVC) for production of H 2 and carbon materials using liquid metal catalysts

Polyvinyl chloride (PVC) is ubiquitous in everyday life; however, it is not recycled because it degrades uncontrollably into toxic products above 250°C. Therefore, it is of interest to controllably dechlorinate PVC at mild temperatures to generate narrowly distributed carbon materials. We present a catalytic route to dechlorinate PVC (~90% reduction of Cl content) at mild temperature (200°C) to produce gas H 2 (with negligible coproduction of corrosive gas HCl) and carbon materials using Ga as a liquid metal (LM) catalyst. A LM was used to promote intimate contact between PVC and the catalytic sites. During dechlorination of PVC, Cl is sequestrated in the carbonaceous solid product. Later, chlorine is easily removed with an acetone wash at room temperature. The Ga LM catalyst is reusable, outperforms a traditional supported metal catalyst, and successfully converts (untreated) discarded PVC pipe.

36 MATERIALS SCIENCE↗
DOE OSTI2025

How novel is protactinium: Insights into the structure and properties of (PaO) 2 (SO 4 ) 3 (H 2 O) 2

Because of the scarcity of protactinium and the challenges associated with its separation and crystallization, even in sulfuric acid media where protactinium is relatively stable, there has been an incomplete understanding of the structural features of protactinium complexes. The characterization of protactinium sulfate complexes has been limited to those in solution, which have left key details unaddressed since the 1960s. This report describes a synthetic strategy to crystallize a protactinium complex using boric acid and sulfuric acid. Herein, the authors detail the results of hydrothermal synthesis and the single-crystal analysis of a novel protactinium sulfate complex, (PaO) 2 (SO 4 ) 3 (H 2 O) 2 . This work has elucidated structural features, providing groundwork for accurate computational analysis and clarifying previously unknown details on the coordination, denticity, and binding properties of protactinium sulfate complexes.

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

In Vivo Thermodynamic Analysis of Glycolysis in Clostridium thermocellum and Thermoanaerobacterium saccharolyticum Using 13 C and 2 H Tracers

Clostridium thermocellum and Thermoanaerobacterium saccharolyticum are thermophilic anaerobic bacteria with complementary metabolic capabilities that utilize distinct glycolytic pathways for the conversion of cellulosic sugars to biofuels. We integrated quantitative metabolomics with 2 H and 13 C metabolic flux analysis to investigate the in vivo reversibility and thermodynamics of the central metabolic networks of these two microbes. We found that the glycolytic pathway in C. thermocellum operates remarkably close to thermodynamic equilibrium, with an overall drop in Gibbs free energy 5-fold lower than that of T. saccharolyticum or anaerobically grown Escherichia coli . The limited thermodynamic driving force of glycolysis in C. thermocellum could be attributed in large part to the small free energy of the phosphofructokinase reaction producing fructose bisphosphate. The ethanol fermentation pathway was also substantially more reversible in C. thermocellummthan in T. saccharolyticum. These observations help explain the comparatively low ethanol titers of C. thermocellum and suggest engineering interventions that can be used to increase its ethanol productivity and glycolytic rate. In addition to thermodynamic analysis, we used our isotope tracer data to reconstruct the T. saccharolyticum central metabolic network, revealing exclusive use of the Embden-Meyerhof-Parnas (EMP) pathway for glycolysis, a bifurcated tricarboxylic acid (TCA) cycle, and a sedoheptulose bisphosphate bypass active within the pentose phosphate pathway. Thermodynamics constitutes a key determinant of flux and enzyme efficiency in metabolic networks. Here, we provide new insights into the divergent thermodynamics of the glycolytic pathways of C. thermocellum and T. saccharolyticum, two industrially relevant thermophilic bacteria whose metabolism still is not well understood. We report that while the glycolytic pathway in T. saccharolyticum is as thermodynamically favorable as that found in model organisms, such as E. coli or Saccharomyces cerevisiae , the glycolytic pathway of C. thermocellum operates near equilibrium. The use of a near-equilibrium glycolytic pathway, with potentially increased ATP yield, by this cellulolytic microbe may represent an evolutionary adaptation to growth on cellulose, but it has the drawback of being highly susceptible to product feedback inhibition. The results of this study will facilitate future engineering of high-performance strains capable of transforming cellulosic biomass to biofuels at high yields and titers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Non-universal SUSY models, $g_\mu -2$, $m_H$ and dark matter

We study the anomalous magnetic moment of the muon, g μ – 2 ≡ 2a μ , in the context of supersymmetric models beyond the CMSSM, where the unification of either the gaugino masses M 1,2,3 or sfermion and Higgs masses is relaxed, taking into account the measured mass of the Higgs boson, m H , the cosmological dark matter density and the direct detection rate. We find that the model with non-unified gaugino masses can make a contribution Δa μ ~ 20 x 10 –10 to the anomalous magnetic moment of the muon, for example if M 1,2 ~ 600 GeV and M 3 ~ 8 TeV. The model with non-universal sfermion and Higgs masses can provide even larger Δa μ ~ 24 x 10 –10 if the sfermion masses for the first and the second generations are ~400 GeV and that of the third is ~8 TeV. We discuss the prospects for collider searches for supersymmetric particles in specific benchmark scenarios illustrating these possibilities, focusing in particular on the prospects for detecting the lighter smuon and the lightest neutralino.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Degradation of Fuel Cell Membrane Electrode Assemblies from Buses Operated More than 25,000 h

This study investigates the performance losses and degradation of proton-exchange-membrane fuel-cell stacks taken from the Alameda Contra Costa Transit District (AC Transit) bus system (Alameda and Contra Costa counties, California, United States) that were operated for over 25,000 h. Here, we focus on the origin of differences in electrochemical performance between beginning-of-life (BOL) and end-of-life states as well as diagnostic data acquired during the lifetime of the buses. In doing so, we employ in- and ex- situ characterization methods such as polarization curves, electrochemical impedance spectroscopy, electron microscopy, and X-ray characterization. Uniform degradation of the catalyst layer including Pt agglomeration/migration and electrode thinning was observed in all of the post-teardown measurements compared to BOL materials resulting from years of field operation. Despite these changes, the measured post-teardown performance suggests a sufficient output for the expected load, which indicate factors other than degradation of the membrane-electrode assemblies (MEAs) are likely responsible for the decommissioning of the stacks. The findings indicate that these MEA materials can enable long lifetime in fuel-cell vehicles, if the MEAs are not subjected to adverse operating conditions. The results also highlight the need for more in-vehicle diagnostics to maximize the lifetime of fuel cell vehicle (FCV) powerplants.

25 ENERGY STORAGE↗
DOE OSTI2025

Toward inverse backscatter absorption gas imaging: imaging a dry gas plume with ambient H 2 O absorption

This paper introduces inverse backscatter absorption gas imaging (iBAGI), a transparent gas imaging technique based on absorption spectroscopy of gases naturally present in ambient air being displaced by transparent gases. We demonstrate reconstruction of a 2-D image of a dry gas plume by measuring light of a raster-scanned diode laser tuned to an absorption line of atmospheric H 2 O. We quantify the performance depending on the distance to the backdrop and show that the key transmission metric is independent of absorption path length. We conclude with an outlook toward calibration-free, single-ended iBAGI using scattering from low-reflectivity backdrops.

Klug, Joseph C.↗