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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Carbonate clumped isotope analysis (Δ 47 ) of 21 carbonate standards determined via gas‐source isotope‐ratio mass spectrometry on four instrumental configurations using carbonate‐based standardization and multiyear data sets

Rationale Clumped isotope geochemistry examines the pairing or clumping of heavy isotopes in molecules and provides information about the thermodynamic and kinetic controls on their formation. The first clumped isotope measurements of carbonate minerals were first published 15 years ago, and since then, interlaboratory offsets have been observed, and laboratory and community practices for measurement, data analysis, and instrumentation have evolved. Here we briefly review historical and recent developments for measurements, share Tripati Lab practices for four different instrument configurations, test a recently published proposal for carbonate‐based standardization on multiple instruments using multi‐year data sets, and report values for 21 different carbonate standards that allow for recalculations of previously published data sets. Methods We examine data from 4628 standard measurements on Thermo MAT 253 and Nu Perspective IS mass spectrometers, using a common acid bath (90°C) and small‐sample (70°C) individual reaction vessels. Each configuration was investigated by treating some standards as anchors (working standards) and the remainder as unknowns (consistency standards). Results We show that different acid digestion systems and mass spectrometer models yield indistinguishable results when instrument drift is well characterized. For linearity correction, mixed gas‐and‐carbonate standardization or carbonate‐only standardization yields similar results. No difference is observed in the use of three or eight working standards for the construction of transfer functions. Conclusions We show that all configurations yield similar results if instrument drift is robustly characterized and validate a recent proposal for carbonate‐based standardization using large multiyear data sets. Δ 47 values are reported for 21 carbonate standards on both the absolute reference frame (ARF; also refered to as the Carbon Dioxide Equilibrated Scale or CDES) and the new InterCarb‐Carbon Dioxide Equilibrium Scale (I‐CDES) reference frame, facilitating intercomparison of data from a diversity of labs and instrument configurations and restandardization of a broad range of sample sets between 2006, when the first carbonate measurements were published, and the present.

58 GEOSCIENCES↗

NASA NTRS2007

Subcritical Water Extraction of Amino Acids from Atacama Desert Soils

Amino acids are considered organic molecular indicators in the search for extant and extinct life in the Solar System. Extraction of these molecules from a particulate solid matrix, such as Martian regolith, will be critical to their in situ detection and analysis. The goals of this study were to optimize a laboratory amino acid extraction protocol by quantitatively measuring the yields of extracted amino acids as a function of liquid water temperature and sample extraction time and to compare the results to the standard HCl vapor- phase hydrolysis yields for the same soil samples. Soil samples from the Yungay region of the Atacama Desert ( Martian regolith analog) were collected during a field study in the summer of 2005. The amino acids ( alanine, aspartic acid, glutamic acid, glycine, serine, and valine) chosen for analysis were present in the samples at concentrations of 1 - 70 parts- per- billion. Subcritical water extraction efficiency was examined over the temperature range of 30 - 325 degrees C, at pressures of 17.2 or 20.0 MPa, and for water- sample contact equilibration times of 0 - 30 min. None of the amino acids were extracted in detectable amounts at 30 degrees C ( at 17.2 MPa), suggesting that amino acids are too strongly bound by the soil matrix to be extracted at such a low temperature. Between 150 degrees C and 250 degrees C ( at 17.2 MPa), the extraction efficiencies of glycine, alanine, and valine were observed to increase with increasing water temperature, consistent with higher solubility at higher temperatures, perhaps due to the decreasing dielectric constant of water. Amino acids were not detected in extracts collected at 325 degrees C ( at 20.0 MPa), probably due to amino acid decomposition at this temperature. The optimal subcritical water extraction conditions for these amino acids from Atacama Desert soils were achieved at 200 degrees C, 17.2 MPa, and a water- sample contact equilibration time of 10 min.

biomarkers↗

DOE OSTI2020

An Overview of Gemma FY20 Verification Activities

Gemma verification activities for FY20 can be divided into three categories: the development of specialized quadrature rules, initial progress towards the development of manufactured solutions for code verification, and automated code-verification testing. In the method-of-moments implementation of the electric-field integral equation, the presence of a Green’s function in the four-dimensional integrals yields singularities in the integrand when two elements are nearby. To address these challenges, we have developed quadrature rules to integrate the functions through which the singularities can be characterized. Code verification is necessary to develop confidence in the implementation of the numerical methods in Gemma. Therefore, we have begun investigating the use of manufactured solutions to more thoroughly verify Gemma. Manufactured solutions provide greater flexibility for testing aspects of the code; however, the aforementioned singularities provide challenges, and existing work is limited in rigor and quantity. Finally, we have implemented automated code-verification testing using the VVTest framework to automate the mesh refinement and execution of a Gemma simulation to generate mesh convergence data. This infrastructure computes the observed order of accuracy from these data and compares it with the theoretical order of accuracy to either develop confidence in the implementation of the numerical methods or detect coding errors.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

Inclusive dielectron cross sections in p + p and p + d interactions at beam energies from 1.04 to 4.88 GeV

Measurements of dielectron production in p + p and p + d collisions with beamkinetic energies from 1.04 to 4.88 GeV are presented. The differential cross section is presented as a function of invariant pair mass, transverse momentum, and rapidity. The shapes of the mass spectra and their evolution with beam energy provide information about the relative importance of the various dielectron production mechanisms in this energy regime. The p + d to p + p ratio of the dielectron yield is also presented as a function of invariant pair mass, transverse momentum, and rapidity. The shapes of the transverse momentum and rapidity spectra from the p + d and p + p systems are found to be similar to one another for each of the beam energies studied. The beam energy dependence of the integrated cross sections is also presented.

NASA Discipline Radiation Health↗

NASA NTRS1991

Compression, bend, and tension studies on forged Al67Ti25Cr8 and Al66Ti25Mn(g) L1(2) compounds

Cast, homogenized, and isothermally forged aluminum-rich L1(2) compounds Al67Ti25Cr8 and Al66Ti25Mn(g) were tested in compression as a function of temperature and as a function of strain rate at elevated temperatures (1000 K and 1100 K). Three-point bend specimens were tested as a function of temperature in the range 300 K to 873 K. Strain gages glued on the tensile side of the ambient and 473 K specimens enabled direct strain measurements. A number of 'buttonhead' tensile specimens were electro-discharge machined, fine polished, and tested between ambient and 1073 K for yield strength and ductility as a function of temperature. Scanning electron microscope (SEM) examination of fracture surfaces from both the bend and tensile specimens revealed a gradual transition from transgranular cleavage to intergranular failure with increasing temperature.

Kumar, K. S.↗

NASA NTRS1991

Theoretical study of the hyperfine parameters of OH

In the present study of the hyperfine parameters of O-17H as a function of the one- and n-particle spaces, all of the parameters except oxygen's spin density, b sub F(O), are sufficiently easily tractable to allow concentration on the computational requirements for accurate determination of b sub F(O). Full configuration-interaction (FCI) calculations in six Gaussian basis sets yield unambiguous results for (1) the effect of uncontracting the O s and p basis sets; (2) that of adding diffuse s and p functions; and (3) that of adding polarization functions to O. The size-extensive modified coupled-pair functional method yields b sub F values which are in fair agreement with FCI results.

Chong, Delano P.↗

NASA NTRS1993

A preliminary C-band scatterometer model function for the ERS-1 AMI instrument

Backscatter cross section (sigma(sub 0)) measurements from the ERS-1 scatterometer are collocated with surface wind velocity data from operational Numerical Weather Prediction (NWP) analyses to yield a fully empirical C band model function. The empirical model does not obey a power law at speeds less than 5 m/s, and upwind/crosswind ratios are small for all incidence angles at low wind speeds and for small incidence angles at all wind speeds. Downwind sigma(sub 0) exceeds upwind values for incidence angles below approximately 28 degrees. The full ERS-1 scatterometer data set has been reprocessed using the NWP model function.

Freilich, M. H.↗

NASA NTRS2010

Refined Zigzag Theory for Homogeneous, Laminated Composite, and Sandwich Plates: A Homogeneous Limit Methodology for Zigzag Function Selection

The Refined Zigzag Theory (RZT) for homogeneous, laminated composite, and sandwich plates is presented from a multi-scale formalism starting with the inplane displacement field expressed as a superposition of coarse and fine contributions. The coarse kinematic field is that of first-order shear-deformation theory, whereas the fine kinematic field has a piecewise-linear zigzag distribution through the thickness. The condition of limiting homogeneity of transverse-shear properties is proposed and yields four distinct sets of zigzag functions. By examining elastostatic solutions for highly heterogeneous sandwich plates, the best-performing zigzag functions are identified. The RZT predictive capabilities to model homogeneous and highly heterogeneous sandwich plates are critically assessed, demonstrating its superior efficiency, accuracy ; and a wide range of applicability. The present theory, which is derived from the virtual work principle, is well-suited for developing computationally efficient CO-continuous finite elements, and is thus appropriate for the analysis and design of high-performance load-bearing aerospace structures.

Tessler, Alexander↗

DOE OSTI2017

Direct virtual photon production in Au+Au collisions at s N N = 200 GeV

We report the direct virtual photon invariant yields in the transverse momentum ranges 1 < p T < 3 GeV / c and 5 < p T < 10 GeV / c at mid-rapidity derived from the dielectron invariant mass continuum region 0.10 < M e e < 0.28 GeV / c 2 for 0–80% minimum-bias Au+Au collisions at s N N = 200 GeV . A clear excess in the invariant yield compared to the nuclear overlap function T A A scaled p + p reference is observed in the p T range 1 < p T < 3 GeV / c . For p T > 6 GeV / c the production follows T A A scaling. Model calculations with contributions from thermal radiation and initial hard parton scattering are consistent within uncertainties with the direct virtual photon invariant yield.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1972

A multiple-impulse function for orbital transfer and its derivatives

A multiple-impulse function is represented as a sequence of single-impulse functions. The single-impulse transfer which yields the velocity change required to transfer from a specified initial orbit to a partially specified final orbit is developed. Analytic derivatives of the function are obtained for use in optimization techniques. A four-impulse transfer is outlined. The analytic derivatives may allow more efficient optimization than numerical derivatives do.

Kibler, J. F.↗

DOE OSTI2024

Effect of non-uniform void distributions on the yielding of metals

High-throughput (several thousand) calculations have been carried out to investigate the yield behavior of porous materials with randomly distributed pores, porosity levels over four orders of magnitude and up to a hundred pores per simulation box. To this end, a Galerkin based fast Fourier transform (FFT) formulation was enhanced to deal with high phase contrast materials. In addition, GPU parallelization was employed in solving the governing equation for strain fluctuations using a Krylov iterative solver. Emphasis is laid on the conditions under which percolation of plastically non-deforming zones through the porous network emerge, a regime termed unhomogeneous yielding. By way of contrast, the regime where the plastic strain fluctuations (associated with the heterogeneous void-matrix aggregate) fall below the percolation threshold is defined as homogeneous yielding. Here, we find that nonuniform pore distributions only affect unhomogeneous yielding and have a universal softening effect. The extent of this distribution softening is analyzed as a function of porosity, cell size and number of realizations. Whether the uncovered universal distribution softening has direct implications on failure resistance of porous materials is discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2019

Near-Unity Photoluminescence Quantum Yield in Blue-Emitting Cs 3 Cu 2 Br 5– x I x (0 ≤ x ≤ 5)

Recently, interest in developing efficient, low-cost, nontoxic, and stable metal halide emitters that can be incorporated into solid-state lighting technologies has taken hold. Here we report nontoxic, stable, and highly efficient blue-light-emitting Cs 3 Cu 2 Br 5–x I x (0 ≤ x ≤ 5). Room-temperature photoluminescence measurements show bright blue emission in the 456 to 443 nm range with near-unity quantum yield for Cs 3 Cu 2 I 5 . Here, density functional theory calculations and power-dependent PL measurements suggest that the emission results from self-trapped excitons induced by strong charge localization within the zero-dimensional cluster structure of Cs 3 Cu 2 Br 5–x I x .

0D all-inorganic metal halides↗

DOE OSTI2026

Trigonometric continuous-variable gates and hybrid quantum simulations of the sine-Gordon model

Hybrid qubit-qumode quantum computing platforms provide a natural setting for simulating interacting bosonic quantum field theories. However, existing continuous-variable gate constructions rely predominantly on polynomial functions of canonical quadratures. In this work, we introduce a complementary universality paradigm based on trigonometric continuous-variable gates, which enable a Fourier-like representation of bosonic operators and are particularly well suited for periodic and non-perturbative interactions. We present an ancilla-based framework for implementing trigonometric gates with arguments given by arbitrary Hermitian functions of qumode quadratures. The protocol yields unitary gates deterministically, and non-unitary gates through probabilistic post-selection. As a concrete application, we develop a hybrid qubit-qumode quantum simulation of the lattice sine-Gordon model. Using these gates, we prepare ground states via quantum imaginary-time evolution, simulate real-time dynamics, compute time-dependent vertex two-point correlation functions, and extract quantum kink profiles under topological boundary conditions. Our results demonstrate that trigonometric continuous-variable gates provide a physically natural framework for simulating interacting field theories on near-term hybrid quantum hardware, while establishing a parallel route to universality beyond polynomial gate constructions. We expect that the trigonometric gates introduced here to find broader applications, including quantum simulations of condensed matter systems, quantum chemistry, and biological models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1973

Geodesic synchrotron radiation

This paper presents the results and methods of computing the high-frequency radiation emitted by freely falling particles moving in circular geodesic orbits in a spherically symmetric gravitational field. The high-frequency radiation, to which the methods of this paper apply, is the principal part of radiated energy only in the case of a particle moving in a highly relativistic, and therefore unstable, circular geodesic. The geodesic synchrotron radiation emitted in this case shows excitation of high-frequency harmonics and a narrow angular distribution. A Green's-function solution of the scalar wave equation is obtained using WKB methods. For application to relativistic circular orbits, a parabolic WKB approximation is required and yields solutions in terms of parabolic cylinder functions.

Breuer, R. A.↗

DOE OSTI2021

Impoverishing Roots Will Improve Wheat Yield and Profitability Through Increased Water and Nitrogen Use Efficiencies

We report that more than a 60% increase in crop production is required by the 2050's to feed a growing world population. Understanding how plant functional traits and field management affect crop yields has the potential to improve agricultural productivity, minimize economic and environmental losses, and maximize food security. We explored the influence of winter wheat root characteristics and management on winter wheat growth, yield, and profit using a mechanistic and well-tested ecosystem and crop model, ecosys. We applied and further tested ecosys at an agricultural farm growing winter wheat in Ardmore, Oklahoma, United States. The model accurately predicted observed shoot carbon (R 2 = 0.95), soil moisture (R 2 = 0.67), soil temperature (R 2 = 0.91), and yield (percent error = 17%). Numerical optimization experiments were conducted to explore potential improvements of winter wheat yield and profit by modifying root characteristics, including root radius and root:shoot carbon transfer conductance, and fertilizer inputs. Our results show the potential for simultaneously improving winter wheat yields and profits. The optimum conditions were found to be in the range of root radius between 0.1 and 0.3 mm, carbon transfer conductance between 0.004 and 0.01 h -1 , and the currently applied fertilizer rate of 112 kg ha -1 . Under these conditions, improvements in yields and profits of up to approximately 25% and 110%, respectively, were modeled compared to those under baseline root traits. These improvements were achieved by impoverishing root structures, thereby increasing nutrient allocation to grains. Our results also demonstrate and motivate model structures that integrate the complex network of plant physiology, soil nutrient biogeochemistry, hydrology, and management.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Selective posttranslational inhibition of Ca V β 1 -associated voltage-dependent calcium channels with a functionalized nanobody

Ca 2+ influx through high-voltage-activated calcium channels (HVACCs) controls diverse cellular functions. A critical feature enabling a singular signal, Ca 2+ influx, to mediate disparate functions is diversity of HVACC pore-forming α1 and auxiliary Ca V β 1 –Ca V β 4 subunits. Selective Ca V α 1 blockers have enabled deciphering their unique physiological roles. By contrast, the capacity to post-translationally inhibit HVACCs based on Ca V β isoform is non-existent. Conventional gene knockout/shRNA approaches do not adequately address this deficit owing to subunit reshuffling and partially overlapping functions of Ca V β isoforms. Here, we identify a nanobody (nb.E8) that selectively binds Ca V β 1 SH3 domain and inhibits Ca V β 1 -associated HVACCs by reducing channel surface density, decreasing open probability, and speeding inactivation. Functionalizing nb.E8 with Nedd4L HECT domain yielded Chisel-1 which eliminated current through Ca V β 1 -reconstituted Ca V 1/Ca V 2 and native Ca V 1.1 channels in skeletal muscle, strongly suppressed depolarization-evoked Ca 2+ influx and excitation-transcription coupling in hippocampal neurons, but was inert against Ca V β 2 -associated Ca V 1.2 in cardiomyocytes. The results introduce an original method for probing distinctive functions of ion channel auxiliary subunit isoforms, reveal additional dimensions of Ca V β 1 signaling in neurons, and describe a genetically-encoded HVACC inhibitor with unique properties.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Molecular Hydrogen Yields from the Alpha Self-Radiolysis of Nitric Acid Solutions Containing Plutonium or Americium

The yield of molecular hydrogen, as a function of nitric acid concentration, from the a-radiolysis of aerated nitric acid and sulfuric acid mixtures containing plutonium or americium has been investigated. Comparison of experimental measurements with predictions of a Monte Carlo radiation track chemistry model shows that, in addition to scavenging of the hydrated electron, its precursor, and the hydrogen atom, the quenching of excited state water is important in controlling the yield of hydrogen. In addition, increases in solution acidity cause a significant change in the track reactions that can be explained as resulting from scavenging of e aq - by H aq + to form H • . While plutonium has been shown to be an effective scavenger of precursors of molecular hydrogen below 0.1 mol dm-3 nitrate, previously reported effects of plutonium on G(H 2 ) a between 1 and 10 mol dm -3 nitric acid were not reproduced. Modelling results suggest that plutonium is unlikely to effectively compete with nitrate ions in scavenging the precursors of molecular hydrogen at higher nitric acid concentrations and this was confirmed by comparing hydrogen yields from plutonium solutions with those from americium. Finally, comparison between the radionuclide, ion accelerator experiments and model predictions leads to the conclusion that the high dose rate of accelerator studies does not significantly affect the measured hydrogen yield. These reactions provide insight into the important processes for liquors common in the reprocessing of spent nuclear fuel and the storage of highly radioactive liquid waste prior to vitrification.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

$K^{*0}$ production in $\text{Au} \times \text{Au}$ collisions at $\sqrt{s_{NN}} = 7.7$, 11.5, 14.5, 19.6, 27, and 39 GeV from the RHIC beam energy scan

We report the measurement of K *0 meson at midrapidity (|y|< 1.0) in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7, 11.5, 14.5, 19.6, 27 and 39 GeV collected by the STAR experiment during the RHIC beam energy scan (BES) program. The transverse momentum spectra, yield, and average transverse momentum of K *0 are presented as functions of collision centrality and beam energy. The K *0 /K yield ratios are presented for different collision centrality intervals and beam energies. The K *0 /K ratio in heavy-ion collisions are observed to be smaller than that in small system collisions (e+e and p+p). The K *0 /K ratio follows a similar centrality dependence to that observed in previous RHIC and LHC measurements. The data favor the scenario of the dominance of hadronic re-scattering over regeneration for K *0 production in the hadronic phase of the medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗