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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Accurate determination of production data of the non-standard positron emitter 86 Y via the 86 Sr(p,n)-reaction

In view of several significant discrepancies in the excitation function of the 86 Sr(p,n) 86g+xm Y reaction which is the method of choice for the production of the non-standard positron emitter 86 Y for theranostic application, we carried out a careful measurement of the cross sections of this reaction from its threshold up to 16.2 MeV at Forschungszentrum Jülich (FZJ) and from 14.3 to 24.5 MeV at LBNL. Thin samples of 96.4% enriched 86 SrCO 3 were prepared by sedimentation and, after irradiation with protons in a stacked-form, the induced radioactivity was measured by high-resolution γ -ray spectrometry. The projectile flux was determined by using the monitor reactions nat Cu(p,xn) 62,63,65 Zn and nat Ti(p,x) 48 V, and the calculated proton energy for each sample was verified by considering the ratios of two reaction products of different thresholds. Additionally, the experimental cross section data obtained agreed well with the results of a nuclear model calculation based on the code TALYS. From the cross section data, the integral yield of 86 Y was calculated. Over the optimum production energy range E p = 14 → 7 MeV the yield of 86 Y amounts to 291 MBq/μA for 1 h irradiation time. This value is appreciably lower than the previous literature values calculated from measured and evaluated excitation functions. It is, however, more compatible with the experimental yields of 86 Y obtained in clinical scale production runs. The levels of the isotopic impurities 87m Y, 87g Y, and 88 Y were also estimated and found to be <2% in sum.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Quantitative Evaluation of Optical Free Carrier Generation in Semiconducting Single-Walled Carbon Nanotubes

Gauging free carrier generation (FCG) in optically excited, charge-neutral single-walled carbon nanotubes (SWNTs) has important implications for SWNT-based optoelectronics that rely upon conversion of photons to electrical current. Earlier investigations have largely provided only qualitative insights into optically triggered SWNT FCG, due to the heterogeneous nature of commonly interrogated SWNT samples and the lack of direct, unambiguous spectroscopic signatures that could be used to quantify charges. Here, employing ultrafast pump–probe spectroscopy in conjunction with chirality-enriched, length-sorted, ionic-polymer-wrapped SWNTs, we develop a straightforward approach for quantitatively evaluating the extent of optically driven FCG in SWNTs. Owing to the previously identified trion transient absorptive hallmark (Tr + 11 → Tr + nm ) and the rapid nature of trion formation dynamics (<1 ps) relative to established free-carrier decay time scales (>ns), we correlate FCG with trion formation dynamics. Experimental determination of the trion absorptive cross section further enables evaluation of the quantum yields for optically driven FCG [Φ(E nn → h + + e – )] as a function of optical excitation energy and medium dielectric strength. We show that (i) E 33 excitons give rise to dramatically enhanced Φ(E nn → h + + e – ) relative to those derived from E 22 and E 11 excitons and (ii) Φ(E 33 → h + + e – ) monotonically increases from ~5% to 18% as the solvent dielectric constant increases from ~32 to 80. Furthermore, this work highlights the extent to which the nature of the medium and excitation conditions control FCG quantum yields in SWNTs: such studies have the potential to provide new design insights for SWNT-based compositions for optoelectronic applications that include photodetectors and photovoltaics.

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

Switchgrass ( Panicum virgatum L.) cultivars have similar impacts on soil carbon and nitrogen stocks and microbial function

Abstract Switchgrass ( Panicum virgatum L.) production for biofuel has the potential to produce reasonable yields on lands not suited for conventional agriculture. We assessed nine switchgrass cultivars representing lowland and upland ecotypes grown for 11 years at a site in the upper Midwest USA for belowground differences in soil carbon and nitrogen stocks, soil organic matter fractions, and standing root biomass to 1 m depth. We also compared potential nitrogen mineralization and carbon substrate use through community‐level physiological profiling in surface soils (0–10 cm depth). Average yields and standing root biomass differed among cultivars and between ecotypes, but we found no significant cultivar‐related impacts on soil carbon and nitrogen stocks, on the distribution of particulate and mineral‐associated soil organic matter fractions, nor on potential nitrogen mineralization or microbial community‐level physiological profiles. That these traits did not differ among cultivars suggests that soil carbon and nitrogen gains under switchgrass are likely to be robust with respect to cultivar differences, and to this point not much affected by breeding efforts.

Agriculture↗
DOE OSTI2021

Fission Product Yield Data Adjustment in a Prototype Version of TSURFER

The TSURFER (Tool for Sensitivity/Uncertainty analysis of Response Functionals using Experimental Results) module of Oak Ridge National Laboratory’s (ORNL’s) SCALE code system has been updated to perform nuclear data adjustments for fixed-source irradiation/depletion problems. TSURFER uses a generalized linear least squares (GLLS) approach to consolidate a prior set of measured responses and corresponding calculated values to create the most self-consistent set of nuclear data. Traditionally, TSURFER adjustments have been performed for multigroup nuclear data such as reaction cross sections. In this work, TSURFER is expanded to perform adjustments to independent fission product yields and branching ratios that need equality constraints. To preserve equality constraints after the data adjustment procedure, an updated GLLS formulation includes a new Lagrange multiplier that forces data adjustment to sum to 0 for a given fission yield/branching ratio parent. A test problem illustrates that the newly updated TSURFER module satisfies the required constraint that adjustments for fission yield data sum to 0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Here, we propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al. , J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2022

Measurement of prompt D s + -meson production and azimuthal anisotropy in Pb–Pb collisions at s NN = 5.02 TeV

The production yield and angular anisotropy of prompt $D^{+}_{s}$ mesons were measured as a function of transverse momentum (p T ) in Pb–Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV collected with the ALICE detector at the LHC. $D^{+}_{s}$ mesons and their charge conjugates were reconstructed at midrapidity (|y| < 0.5) from their hadronic decay channel $D^{+}_{s}$ → φπ + , with φ → K - K + , in the p T intervals 2 < p T < 50 GeV/c and 2 < p T < 36 GeV/c for the 0–10% and 30–50% centrality intervals. For p T > 10 GeV/c, the measured $D^{+}_{s}$ -meson nuclear modification factor R AA is consistent with the one of non-strange D mesons within uncertainties, while at lower pT a hint for a $D^{+}_{s}$ -meson R AA larger than that of non-strange D mesons is seen. The enhanced production of $D^{+}_{s}$ relative to non- strange D mesons is also studied by comparing the pT-dependent $D^{+}_{s}$ /D 0 production yield ratios in Pb–Pb and in pp collisions. The ratio measured in Pb–Pb collisions is found to be on average higher than that in pp collisions in the interval 2 < p T < 8 GeV/c with a significance of 2.3σ and 2.4σ for the 0–10% and 30–50% centrality intervals. The azimuthal anisotropy coefficient v2 of prompt $D^{+}_{s}$ mesons was measured in Pb–Pb collisions in the 30–50% centrality interval and is found to be compatible with that of non-strange D mesons. The main features of the measured RAA, $D^{+}_{s}$ /D 0 ratio, and v 2 as a function of p T are described by theoretical calculations of charm-quark transport in a hydrodynamically expanding quark–gluon plasma including hadronisation via charm-quark recombination with light quarks from the medium. The p T -integrated production yield of $D^{+}_{s}$ mesons is compatible with the prediction of the statistical hadronisation model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Integrating Systems and Synthetic Biology to Understand and Engineer Microbiomes

Microbiomes are complex and ubiquitous networks of microorganisms whose seemingly limitless chemical transformations could be harnessed to benefit agriculture, medicine, and biotechnology. Here, the spatial and temporal changes in microbiome composition and function are influenced by a multitude of molecular and ecological factors. This complexity yields both versatility and challenges in designing synthetic microbiomes and perturbing natural microbiomes in controlled, predictable ways. In this review, we describe factors that give rise to emergent spatial and temporal microbiome properties and the meta-omics and computational modeling tools that can be used to understand microbiomes at the cellular and system levels. We also describe strategies for designing and engineering microbiomes to enhance or build novel functions. Throughout the review,we discuss key knowledge and technology gaps for elucidating the networks and deciphering key control points for microbiome engineering, and highlight examples where multiple omics and modeling approaches can be integrated to address these gaps.

42 ENGINEERING↗
DOE OSTI2025

The effect of grain boundary yield and disconnections on grain boundary fracture strength

During high-temperature interfacial strain, e.g., creep or sintering, grain boundaries will sample non-equilibrium states associated with the non-equilibrium disconnections that mediate strain. This work tests the hypothesis that those non-equilibrium states should affect the mechanical properties of the grain boundary. High-temperature bicrystal tensile strain experiments performed on Sc-doped ZrO 2 as a function of strain rate enable the observation of fracture before and after grain boundary yield. Yielded boundaries exhibit a median fracture strength ≈ 50 % lower than those that did not yield. Molecular dynamics simulations performed on boundaries with and without interstitial-type disconnection loops indicate that the presence of those loops reduce the failure stress.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Oligoether-Functionalized PEDOT: Combining an EDOT Backbone with Polar Side Chains for Solution Processability and High Electrical Conductivity

Conjugated polymers functionalized with oligoether (OE)-based side chains are a key class of materials for various organic electronic applications, including transparent electrodes, thermoelectrics, electrochromic displays, and electrochemical transistors. Herein, we report a highly soluble OE-functionalized poly(3,4-ethylenedioxythiophene) (PEDOT) homopolymer, prepared by direct (hetero)arylation polymerization, which allows solution processing to yield films with comparable redox properties to oxidatively polymerized PEDOT. This polymer, PEDOT(OE3), when optimally oxidatively doped, reaches among the highest electrical conductivities of any OE-functionalized polymer and is comparable to more synthetically complex OE-functionalized polymers. X-ray scattering and spectroscopy were utilized to rationalize the transport properties resulting from varying the doping level. Comparison of PEDOT(OE3) to a series of OE-functionalized dioxythiophenes with varying amounts of 3,4-ethylenedioxythiophene units allows for a deeper understanding of structure–property relationships through charge-transport models. Ultimately, PEDOT(OE3) is shown to be a material with exceptional charge-transport properties and is promising for various applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Compositional patterning in irradiated alloys: Effective potentials and effective interfacial energy

Compositional patterning (CP) in binary alloys during energetic particle irradiation is studied using a kinetic model that considers two competing kinetic processes, a thermally activated one promoting macroscopic phase separation (MPS) of the concentration field c(r,t) and a forced one resulting in finite-range random atomic mixing. The forced mixing is modeled by a Gaussian relocation distribution with a characteristic distance R. A series of approximate kinetic models are introduced by expanding the mixing function into a series of n terms, thus replacing the non-local evaluations of the concentration field c(r'-r,t) by local derivatives of c(r,t). This approach makes it possible to obtain exact effective potentials and build steady-state diagrams for each order-n model. Phase field (PF) simulations using these order-n models reveal that near the onset of patterning, phase evolution is accurately described using an order-3 model, which changes smoothly from an extended Cahn-Hilliard free energy in the MPS regime to a one-mode Swift-Hohenberg functional in the CP regime. Deeper into the patterning regime, higher-order models are required to achieve convergence, yielding square-like concentration profiles characteristic of a strong segregation regime. These higher-order effective free energies are analogous to multimodal Swift-Hohenberg functionals. Here, a new definition for the effective interfacial energy is proposed in the CP regime, since the interfacial area is no longer an excess quantity in that regime, precluding the use of the standard thermodynamic definition of interfacial energy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Triggering C-N Coupling on Metal Oxide Nanocomposite for the Electrochemical Reduction of CO 2 and NO x ⁻ to Formamide

The co-electroreduction of CO 2 and NO x ⁻ (NO 3 ⁻ /NO 2 ⁻ ) to generate formamide (HCONH 2 ) offers an opportunity for downstream chemical and polymer manufacturing decarbonization; however, significant challenges lie in the C-N coupling and the associated low product selectivity. Herein, p-block metal oxides are incorporated in copper oxides to provide more accessible active sites for reactant adsorption and activation, tuning the reaction selectivity toward the formamide production. Through in situ Raman and synchrotron-based infrared spectroscopy measurements, C-N bond formation is demonstrated in real-time with the CuO x /BiO x catalyst, where the C-N bond is detected via a *CHO and *NH 2 intermediates formation, in agreement with the density functional theory calculations. When tested in a flow electrolyzer, a formamide yield rate of 134 ± 11 mmol h -1 g cat -1 is reported, the first report of co-electroreduction of CO 2 and NO x ⁻ to formamide beyond conventional H-cell measurements. These new insights on the C-N coupling mechanisms and scale-up capability provide directions for further development of electrocatalysts for the formamide production.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bio‐Inspired Cascade Photocatalysis on Fe Single‐Atom Carbon Nitride Upcycles Plastic Wastes for Effective Acetic Acid Production

Plastic imposes a critical threat to the environment, ecosystems, and human health because of the low utilization efficiency of plastics. Here, we demonstrate a sustainable, highly efficient cascade photocatalysis for upcycle plastics to value-added acetic acid using Fe single-atom catalysts (Fe@C 3 N 4 SAC) at ambient conditions. Inspired by Phanerochaete chrysosporium microbial, the defective Fe@C 3 N 4 SAC acts as a bifunctional cascade photocatalyst for both Fenton-like and CO 2 reduction reactions. During the reaction, hydroxyl radicals (*OH) form and subsequently oxidize plastics into CO 2 intermediates. These CO 2 intermediates are then photo-reduced to CH 3 COOH on the same catalyst via cascade photocatalysis. The mechanism is confirmed by in situ multimodal microscopy and spectroscopies, with density functional theory calculations. A state-of-art CH 3 COOH yield of 63.8 mg h −1 gcat −1 from PVC, 12.7 mg h −1 gcat −1 from PE, 5.4 mg h −1 gcat −1 from PET, and 5.3 mg h −1 gcat −1 from PP are directly obtained under AM1.5G solar irradiation and further validated under real sunlight (≈0.6 sun), achieving 5.6 mg h −1 gcat −1 from PET, using low-cost Fe@C 3 N 4 SAC in a sealed reactor by enhancing the photon transport and utilization efficiency. The techno-economic analysis shows it is promising to practically mitigate plastic based on broader social welfare assessments.

cascade photocatalysis↗
DOE OSTI2018

The Thermodynamic Links between Substrate, Enzyme, and Microbial Dynamics in Michaelis-Menten-Monod Kinetics

Accurate prediction of the temperature response of the velocity v of a biochemical reaction has wide applications in cell biology, reaction design, and biomass yield enhancement. Here in this study, we introduce a simple but comprehensive mechanistic approach that uses thermodynamics and biochemical kinetics to describe and link the reaction rate and Michaelis–Menten constants (k T and K T ) with the biomass yield and mortality rate (Y T and δ T ) as explicit functions of T . The temperature control is exerted by catabolic enthalpy at low temperatures and catabolic entropy at high temperatures, whereas changes in cell and enzyme–substrate heat capacity shift the anabolic electron use efficiency e A and the maximum reaction velocity v max . We show that cells have optimal growth when the catabolic (differential) free energy of activation decreases the cell free energy harvest required to duplicate their internal structures as long as electrons for anabolism are available. Lastly, with the described approach, we accurately predicted observed glucose fermentation and ammonium nitrification dynamics across a wide temperature range with a minimal number of thermodynamics parameters, and we highlight how kinetic parameters are linked to each other using first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A duality-based coupling of Cosserat crystal plasticity and phase field theories for modeling grain refinement

High-rate deformation processes of metals entail intense grain refinement and special attention needs to be paid to capture the evolution of microstructure. In this article, a new formulation for coupling Cosserat crystal plasticity and phase field is developed. A common approach is to penalize kinematic incompatibility between lattice orientation and displacement-based elastic rotation. However, this can lead to significant solution sensitivity to the penalty parameter, resulting in low accuracy and convergence rates. To address these issues, a duality-based formulation is developed which directly imposes the rotational kinematic compatibility. A weak inf-sup-based skew-symmetric stress projection is introduced to suppress instabilities present in the dual formulation. An additional least squares stabilization is introduced to suppress the spurious lattice rotation with a suitable parameter range derived analytically and validated numerically. The required high-order continuity is attained by the reproducing kernel approximation. It is observed that equal order displacement-rotation-phase field approximations are stable, which allows efficient employment of the same set of shape functions for all independent variables. The proposed formulation is shown to yield superior accuracy and convergence with marginal parameter sensitivity compared to the penalty-based approach and successfully captures the dominant rotational recrystallization mechanism including block dislocation structures and grain boundary migration.

42 ENGINEERING↗
DOE OSTI2026

Extended JT supergravity and random matrix models: The power of the string equation

A number of supersymmetric Jackiw-Teitelboim (JT) gravity theories are known to be described (in the Euclidean path integral formulation) by double-scaled random matrix models. Such matrix models can be characterized using a certain “string equation”. It was shown recently that in extended supergravity, when the number of BPS states scales as e$^{S_0}$, where $S_0$ is the extremal entropy, a special ansatz for the leading order solution of the string equation yields the supergravity spectrum. Somewhat miraculously, the construction showed that the functional form of the non-BPS (continuum) sector predicts the precise form of the BPS sector, showing the robustness of the supergravity/matrix-model correspondence. In this paper, we refine the analysis and show that the string equation, combined with some simple requirements on solutions, are powerful tools for constraining the spectrum of extended JT supergravity theories. We re-explore the cases of $\mathcal{N} = 2$ and (small) $\mathcal{N} = 4$ JT supergravity, and then explore the new cases of spectra from $\mathcal{N} = 3$ and $\mathcal{N} = 4$ large JT supergravity (recently derived by Heydeman, Shi, and Turiaci) showing that our approach also works naturally for (nearly) all the models. Based on this success, we conjecture that these new supergravity models also have matrix model descriptions.

Extended Supersymmetry↗
DOE OSTI2018

Measurement of D 0 , D + , D$^{*+}$ and D$_s^+$ production in Pb-Pb collisions at $\sqrt{{\mathrm{s}}_{\mathrm{NN}}}=5.02$ TeV

We report measurements of the production of prompt D 0 , D + , D$^{*+}$ and D$_s^+$ mesons in Pb–Pb collisions at the centre-of-mass energy per nucleon-nucleon pair $\sqrt{s}$$_{NN}$ = 5.02 TeV, in the centrality classes 0–10%, 30–50% and 60–80%. The D-meson production yields are measured at mid-rapidity (|$y$| < 0.5) as a function of transverse momentum ($p_T$). The $p_T$ intervals covered in central collisions are: 1 < $p_T$ < 50 GeV/$c$ for D$^0$, 2 < $p_T$ < 50 GeV/$c$ for D$^+$, 3 < $p_T$ < 50 GeV/$c$ for D$^{*+}$, and 4 < $p_T$ < 16 GeV/$c$ for D$_s^+$ mesons. The nuclear modification factors ($R_{AA}$) for non-strange D mesons (D$^0$, D$^+$, D$^{*+}$) show minimum values of about 0.2 for $p_T$ = 6–10 GeV/$c$ in the most central collisions and are compatible within uncertainties with those measured at $\sqrt{{\mathrm{s}}_{\mathrm{NN}}}$ = 2.76 TeV. For D$_s^+$ mesons, the values of $R_{AA}$ are larger than those of non-strange D mesons, but compatible within uncertainties. In central collisions the average $R_{AA}$ of non-strange D mesons is compatible with that of charged particles for $p_T$ > 8 GeV/$c$, while it is larger at lower $p_T$. The nuclear modification factors for strange and non-strange D mesons are also compared to theoretical models with different implementations of in-medium energy loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

DFT-guided flux synthesis of a family of layered titanates crystallizing in the lepidocrocite structure type

K 0.72 Fe 0.72 Ti 1.28 O 4 , a layered mixed-metal oxide belonging to the lepidocrocite structure type, was grown out of a molten KCl-KF mixture at 800 °C. The compound crystallizes in orthorhombic space group Cmcm and exhibits two-dimensional layers, composed of mixed Fe/Ti octahedra, separated by K ions that occupy the interlayer layer space and maintain charge balance. The targeted flux synthesis of the Ni, Cu, and Zn analogs was carried out after density functional theory (DFT) calculations predicted their formation to be energetically favorable, yielding K 0.77 Ni 0.38 Ti 1.62 O 4 , K 0.77 Cu 0.38 Ti 1.62 O 4 , and K 0.73 Zn 0.36 Ti 1.64 O 4 . Finally, all four compositions can be prepared via conventional solid-state technique by mixing and heating stoichiometric amounts of KNO 3 , appropriate transition metal oxide precursors, and TiO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗