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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomistic simulations to reveal HIP-bonding mechanisms of Al6061/Al6061

Molecular dynamics simulations were employed to understand the diffusion bonding process during hot isostatic pressing (HIP) of Al6061/Al6061 alloy. Simulations of the HIP process reveal atomistic phenomena that are difficult or unlikely to be observed experimentally and provide useful insights into the mechanism of diffusion and bonding. Here, the results reveal that at the start of the HIP process, a massive incursion of oxygen atoms occurs from the pre-existing γ-Al 2 O 3 to the 6061 region across the interphase interface. These oxygen atoms interact with the enriched Mg atom layer present at the existing γ-Al 2 O 3 and 6061 matrix to form a secondary complex Mg 2 Al 2 O 5 phase. Diffusion calculations also show that transport of atoms due to the applied pressure is 4–5 orders of magnitude higher than would occur in the absence of HIP conditions. The Mg 2 Al 2 O 5 phase also provides efficient pathways for the rapid transport of Mg atoms. Because of the higher diffusion coefficients observed for Mg within the phase, Mg atoms can move more swiftly compared to their diffusion within other phases such as γ-Al 2 O 3 . This accelerated mobility facilitates the rapid movement of Mg atoms across the interface, leading to changes in the local composition and the potential growth of the Mg 2 Al 2 O 5 phase.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Herein we present three schemes to go beyond the electric-dipole approximation in x-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light–matter interaction operator and the two others on a truncated interaction within the Coulomb gauge (velocity representation) and multipolar gauge (length representation). We generalize the derivation of the multipolar gauge to an arbitrary expansion point and show that the potentials corresponding to different expansion points are related by a gauge transformation, provided that the expansion is not truncated. This suggests that the observed gauge-origin dependence in the multipolar gauge is more than just a finite-basis set effect. The simplicity of the relativistic formalism enables arbitrary-order implementations of the truncated interactions, with and without rotational averaging, allowing us to test their convergence behavior numerically by comparison to the full formulation. We confirm the observation that the oscillator strength of the electric-dipole allowed ligand K -edge transition of TiCl 4 , when calculated to the second order in the wave vector, becomes negative but also show that inclusion of higher-order contributions allows convergence to the result obtained using the full light–matter interaction. However, at higher energies, the slow convergence of such expansions becomes dramatic and renders such approaches at best impractical. When going beyond the electric-dipole approximation, we therefore recommend the use of the full light–matter interaction.

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

Probing New Bosons and Nuclear Structure with Ytterbium Isotope Shifts

In this Letter, we present mass-ratio measurements on highly charged Yb 42+ ions with a precision of 4 ×10 -12 and isotope-shift measurements on Yb + on the 2 S 1/2 → 2 D 5/2 and 2 S 1/2 → 2 F 7/2 transitions with a precision of 4 ×10 -9 for the isotopes 168,170,172,174,176 Yb. We present a new method that allows us to extract higher-order changes in the nuclear charge distribution along the Yb isotope chain, benchmarking ab initio nuclear structure calculations. Additionally, we perform a King plot analysis to set bounds on a fifth force in the keV/c 2 to MeV/c 2 range coupling to electrons and neutrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Steam-created grain boundaries for methane C–H activation in palladium catalysts

Defects may display high reactivity because the specific arrangement of atoms differs from crystalline surfaces. We demonstrate that high-temperature steam pretreatment of palladium catalysts provides a 12-fold increase in the mass-specific reaction rate for carbon-hydrogen (C–H) activation in methane oxidation compared with conventional pretreatments. Through a combination of experimental and theoretical methods, we demonstrate that an increase in the grain boundary density through crystal twinning is achieved during the steam pretreatment and oxidation and is responsible for the increased reactivity. The grain boundaries are highly stable during reaction and show specific rates at least two orders of magnitude higher than other sites on the palladium on alumina (Pd/Al 2 O 3 ) catalysts. Theoretical calculations show that strain introduced by the defective structure can enhance C–H bond activation. Introduction of grain boundaries through laser ablation led to further rate increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Study of QCD Radiation in VBF Higgs Production with Vincia and Pythia

We discuss and illustrate the properties of several parton-shower algorithms available in Pythia and Vincia, in the context of Higgs production via vector boson fusion (VBF). In particular, the distinctive colour topology of VBF processes allows to define observables sensitive to the coherent radiation pattern of additional jets. We study a set of such observables, using the Vincia sector-antenna shower as our main reference, and contrast it to Pythia's transverse-momentum-ordered DGLAP shower as well as Pythia's dipole-improved shower. We then investigate the robustness of these predictions as successive levels of higher-order perturbative matrix elements are incorporated, including next-to-leading-order matched and tree-level merged calculations, using Powheg Box and Sherpa respectively to generate the hard events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Anomalous dimensions from soft Regge constants

Using an effective field theory (EFT) formalism for forward scattering, we reconsider the factorization of 2 → 2 scattering amplitudes in the Regge limit. Expanding the amplitude in gauge invariant operators labelled by the number of Glauber exchanges, allows us to further factorize the standard impact factors into separate collinear and soft functions. The soft functions are universal, and describe radiative corrections to the Reggeized gluon states exchanged by the collinear projectiles. Remarkably, we find that the one-loop soft function for the single Reggeized gluon state is given to O(ϵ) in terms of the two-loop cusp and two-loop rapidity anomalous dimensions. We argue that this iterative structure follows from the simple action of crossing symmetry in the forward scattering limit, which in the EFT allows us to replace the divergent part of a soft loop by a much simpler Glauber loop. We use this correspondence to provide a simple calculation of the two-loop Regge trajectory using the EFT. We then explore its implications at higher perturbative orders, and derive the maximally matter dependent contributions to the Regge trajectory to all loop orders, i.e. the terms ~ α$^{k+1}_{s}$n$^{k}_{f}$ for any k, where n f is the number of massless flavors. These simplifications suggests that the EFT approach to the Regge limit will be helpful to explore and further understand the structure of the Regge limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Highly active, ultra-low loading single-atom iron catalysts for catalytic transfer hydrogenation

Highly effective and selective noble metal-free catalysts attract significant attention. Here, a single-atom iron catalyst is fabricated by saturated adsorption of trace iron onto zeolitic imidazolate framework-8 (ZIF-8) followed by pyrolysis. Its performance toward catalytic transfer hydrogenation of furfural is comparable to state-of-the-art catalysts and up to four orders higher than other Fe catalysts. Isotopic labeling experiments demonstrate an intermolecular hydride transfer mechanism. First principles simulations, spectroscopic calculations and experiments, and kinetic correlations reveal that the synthesis creates pyrrolic Fe(II)-plN 3 as the active center whose flexibility manifested by being pulled out of the plane, enabled by defects, is crucial for collocating the reagents and allowing the chemistry to proceed. The catalyst catalyzes chemoselectively several substrates and possesses a unique trait whereby the chemistry is hindered for more acidic substrates than the hydrogen donors. This work paves the way toward noble-metal free single-atom catalysts for important chemical reactions.

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

Determining the 9 $\mathrm{Be}$($n, γ$) 10 $\mathrm{Be}$ integral cross section at fission neutron energies

The 9 B neutron capture cross section has significant implications for Be materials in the nuclear industry as well as the α process in stellar nucleosynthesis. While the cross section is well constrained at thermal neutron energies, there is a lack of experimental data at higher neutron energies, and the evaluated nuclear data libraries can differ by up to two orders of magnitude. We calculate the 9 Be(n, γ) 10 Be integral cross section at fission neutron energies in an effort to resolve disagreements amongst the nuclear data libraries. Foil irradiation experiments were performed using the Flattop critical assembly at the National Criticality Experiments Research Center with either the highly enriched U or Pu cores, with target foil stacks placed at multiple locations to exploit different neutron energy profiles. Accelerator mass spectrometry was used to measure the 10 Be/ 9 Be ratio in irradiated Be foils, while all other activation products were quantified through gamma spectrometry. The experiments were simulated using the Monte Carlo N-Particle radiation transport code and combined with experimental results to determine the total neutron fluence, while the staysl-pnnl suite and fispact-ii code were used to validate the model and assess the systematic uncertainty. The new 9 Be(n, γ) 10 Be integral cross sections calculated in this work are 26.5 ± 2.2µb at 0.59 ± 0.07 MeV, 24 ± 3 µb at 0.98 ± 0.14 MeV, 21.7 ± 1.3 µb at 1.26 ± 0.11 MeV, 21.8 ± 1.4 µb at 1.32 ± 0.11 MeV, and 18.6 ± 1.1 µb at 1.46 ± 0.13 MeV. These results do not agree with integral cross sections from any of the nuclear data library evaluations. Discrepancies between the new integral cross sections reported here and the nuclear data libraries suggest a more complex cross-section structure in the MeV range which allows for more resonance contributions, and more work is needed to further constrain the evaluated cross sections.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Thermoelectric properties of SnSe and SnSe 2 single crystals

Thermoelectric materials can serve for conversion between thermal and electrical energy. In the search for new thermoelectric materials, layered SnSe and SnSe 2 are promising candidates. Here we have successfully synthesized SnSe and SnSe 2 single crystals by the modified Bridgman method and studied their thermoelectric properties: thermopower (S), thermal conductivity (κ), and electrical conductivity (σ) in the temperature range between 2 K and 400 K, which are absent in the literature. In particular, the kink observed in the thermopower corresponds to the metallic-nonmetallic crossover temperature for both SnSe and SnSe 2 , reflecting their inherent electronic nature. Compared to SnSe 2 above 100 K, we find that SnSe exhibits higher electrical conductivity, higher thermopower, and lower thermal conductivity, thus resulting in the higher figure of merit. Hall effect measurements reveal that the Hall mobility in SnSe is an order higher than that in SnSe 2 , advancing its thermoelectric performance. These experimental results are supported by first principles calculations, which indicate that the inequivalent Sn-Se bonding lengths help improve the figure of merit of SnSe.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Technical Performance of Refractory Liners for Molten Chloride Salt Thermal Energy Storage Systems

A chloride-based molten-salt system that uses a ternary blend of MgCl2/KCl/NaCl is investigated to provide higher temperature thermal energy storage capability. Despite higher thermal stability, molten chlorides present several unique challenges, including the design of internal refractory-ceramic liners to prevent the corrosion and thermal stress of alloy tank shells. This work discusses issues and potential solutions related to containment of molten chloride salt, specifically the optimization of the refractory material at the molten salt interface (hot face). The down-selected hot face candidate limits permeation of salt through the material and forms a highly stable secondary surface phase in equilibrium with the molten salt. A mortar is created using the corrosion resistant hot face brick. Brick and mortar composite are subjected to mechanical stress/strain analysis, in order to calculate composite material properties and better inform thermomechanical models. The U.S. Department of Energy Generation 3 (DOE Gen3) program seeks to develop higher efficiency CSP plants that can provide cost-competitive, flexible power in the U.S. electric grid. The proposed Gen3 Liquid Pathway CSP plant closely resembles the configuration of current nitrate salt power towers with two-tank storage (Gen2). The differences between Gen2 and Gen3 include the types of compatible materials used in salt storage tank construction. Stainless steel loses strength at Gen3 temperatures, and although nickel superalloys would be capable of withstanding sustained high temperatures, these materials are prohibitively expensive at scale. Uninsulated tank shells also pose a significant risk as common steels are highly susceptible to chemical attack from molten chloride salt. To address these concerns, refractory-ceramic based containment materials are proposed to line the inside of the hot and cold storage tanks. In doing so, stainless or carbon steel shells may be used in construction depending on the level of insulation provided. The composition of the internal liner requires careful consideration to maximize the efficacy of multiple parameters including corrosion resistance, strength at operating temperature, durability, and cost. This is particularly true for the material at the interface with the salt, known as the "hot face", which is responsible for protecting the insulating layers between the tank shell and the hot face brick layer. The molten salt in this system is superheated over 300 °C above its freeze temperature. Therefore, unlike other industrial processes which use refractory-lined vessels, it is not expected that a freeze plane will develop in the hot face. Therefore, the hot face must be designed to withstand chemical corrosion and inhibit permeation of molten salt into the insulating layers. A down selection was performed to identify a hot face candidate best equipped to maintain thermal, mechanical, and chemical integrity when exposed to molten salt over extended periods of time. Long-duration chemical capability experiments were conducted with the down selected hot face refractory fully immersed in molten chloride salt for up to 3000 hours. The average salt penetration does not exceed 100 microns. When extrapolated to 20 and 30 years of continuous exposure, the expected salt penetration depth is approximately 2.0 mm and 2.9 mm, respectively. A magnesium-rich secondary phases develops at the salt/refractory interface. X-ray diffraction identifies the material as forsterite (Mg2SiO4), which is reported to form synthetically in molten chloride salt solutions. These results suggest the selected hot face will adequately inhibit salt permeation. While there is optimism that the hot face brick will inhibit salt permeation, mortar joints are typically the weakest point of a refractory brick liner. From a thermochemical perspective, differing thermal expansion coefficients may result in the mortar and brick to grow independent of each other, creating gaps through which molten salt can penetrate. To address this issue, NREL has developed an in-house mortar composed of the down selected hot face brick that has been shown to be compatible with the salt. Compressive stress/strain analyses have been performed on the brick/ mortar composites to generate stress/strain curves. Modulus of elasticity and Poisson's ratio of the composite may be calculated from the stress/strain curves, in order to provide more representative data to finite element mechanical models for accurate approximation of stress on the tank shell and the amount of thermal expansion expected within the tank liner.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2023

Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

Criegee intermediates, formed from the ozonolysis of alkenes, are known to have a role in atmospheric chemistry, including the modulation of the oxidizing capacity of the troposphere. Although studies have been conducted since their discovery, the synthesis of these species in the laboratory has ushered in a new wave of investigations of these structures, both theoretically and experimentally. In some of these theoretical studies, high-order corrections for correlation energy are included to account for the mid multi-reference character found in these systems. Many of these studies include a focus on kinetics; therefore, the calculated energies should be accurate (<1 kcal/mol in error). In this research, we compute the enthalpies of formation for a small set of Criegee intermediates, including higher-order coupled cluster corrections for correlation energy up to coupled cluster with perturbative quintuple excitations. The enthalpies of formation for formaldehyde oxide, anti-acetaldehyde oxide, syn-acetaldehyde oxide, and acetone oxide are presented at 0 K as 26.5, 15.6, 12.2, and 0.1 kcal mol−1, respectively. Additionally, we do not recommend the coupled cluster with perturbative quadruple excitations [CCSDT(Q)] energy correction, as it is approximately twice as large as that of the coupled cluster with full quadruple excitations (CCSDTQ). Half of the CCSDT(Q) energy correction may be included as a reliable, cost-effective estimation of CCSDTQ energies for Criegee intermediates.

Chemistry↗
DOE OSTI2024

Structure Factors for Hot Neutron Matter from Ab Initio Lattice Simulations with High-Fidelity Chiral Interactions

We present the first ab initio lattice calculations of spin and density correlations in hot neutron matter using high-fidelity interactions at next-to-next-to-next-to-leading order in chiral effective field theory. These correlations have a large impact on neutrino heating and shock revival in core-collapse supernovae and are encapsulated in functions called structure factors. Unfortunately, calculations of structure factors using high-fidelity chiral interactions were well out of reach using existing computational methods. In this Letter, we solve the problem using a computational approach called the rank-one operator (RO) method. The RO method is a general technique with broad applications to simulations of fermionic many-body systems. It solves the problem of exponential scaling of computational effort when using perturbation theory for higher-body operators and higher-order corrections. Using the RO method, we compute the vector and axial static structure factors for hot neutron matter as a function of temperature and density. Here, the ab initio lattice results are in good agreement with virial expansion calculations at low densities but are more reliable at higher densities. Random phase approximation codes used to estimate neutrino opacity in core-collapse supernovae simulations can now be calibrated with ab initio lattice calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Spatial non-locality of electronic correlations beyond GW approximation

The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this study, the above question is addressed directly (for the first time) by performing calculations with and without assumption of locality of the corresponding diagrams. For this purpose we use sc(GW+G3W2) approach where the higher order part (G3W2) is evaluated with fully momentum dependent Green's function G and screened interaction W and with "local" variant, where the single site approximation is assumed for both G and W. For all three materials studied in this work (NiO, α-Ce, LiFeAs), we have found the spatial non-locality effects to be strong. For NiO and LiFeAs they, in fact, are decisive for the proper evaluation of vertex corrections. The results of this study have direct impact on our understanding of approximations made in practical implementations of GW+DMFT method, where all diagrams beyond GW (DMFT part) are assumed to be local. Taking into account the fact that the first diagrams beyond GW represent the most important contribution also in GW+DMFT calculations, we conclude that the basic assumption of GW+DMFT, namely the locality of diagrams evaluated in the DMFT part, is not as good as it is believed to be.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Constraining the nonanalytic terms in the isospin-asymmetry expansion of the nuclear equation of state

In this report we examine the properties of the isospin-asymmetry expansion of the nuclear equation of state from chiral two- and three-body forces. We focus on extracting the high-order symmetry energy coefficients that consist of both normal terms (occurring with even powers of the isospin asymmetry) as well as terms involving the logarithm of the isospin asymmetry that are formally nonanalytic around the expansion point of isospin-symmetric nuclear matter. These coefficients are extracted from numerically precise perturbation theory calculations of the equation of state coupled with a new set of finite difference formulas that achieve stability by explicitly removing the effects of higher-order terms in the expansion. We consider contributions to the symmetry energy coefficients from both two- and three-body interactions. It is found that the coefficients of the logarithmic terms are generically larger in magnitude than those of the normal terms from second-order perturbation theory diagrams, but overall the normal terms give larger contributions to the ground state energy. The high-order isospin-asymmetry terms are especially relevant at large densities where they affect the proton fraction in β-equilibrium matter, and in particular we find that at twice saturation density they can reduce the proton fraction by up to 0.02.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Lowest-order QED radiative corrections in unpolarized elastic electron–deuteron scattering beyond the ultra-relativistic limit for the proposed deuteron charge radius measurement at Jefferson laboratory

Analogous to the well-known proton charge radius puzzle, a similar puzzle exists for the deuteron charge radius, r d . There are discrepancies observed in the results of r d , measured from electron-deuteron (e - d) scattering experiments, as well as from atomic spectroscopy. In order to help resolve the charge radius puzzle of the deuteron, the PRad collaboration at Jefferson Lab has proposed an experiment for measuring r d , named DRad. This experiment is designed to measure the unpolarized elastic e - d scattering cross section in a low-Q 2 region. To extract the cross section with a high precision, having reliable knowledge of QED radiative corrections is important. Here, in this paper, we present complete numerical calculations of the lowest-order radiative corrections in e - d scattering for the DRad kinematics. The calculations have been performed within a covariant formalism and beyond the ultra-relativistic approximation ($m^2_e$ $\ll$ Q 2 ). Besides, we present a systematic uncertainty on r d arising from higher-order radiative corrections, estimated based on our cross-section results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Physical and Thermomechanical Properties of Yttrium Hydride from Large Scale Bulk Metal Hydriding Furnace

Given the superior thermal stability and highly attainable hydrogen density, yttrium hydride is an excellent high-temperature moderator material in advanced thermal neutron spectrum reactors that require small core volumes. Yttrium hydride has been selected as the moderator material for the Transformational Challenge Reactor, which was launched at Oak Ridge National Laboratory (ORNL) in 2019. However, fabrication of large-scale crack-free yttrium hydride is challenging and very limited efforts have been committed to the characterization of bulk yttrium hydride in response to the need to establish a complete database of the thermomechanical properties of YHx. In this report, the challenges associated with fabricating large-scale crack-free yttrium hydride are discussed herein. In response to those challenges, a hydriding system was designed and constructed at ORNL and was used to successfully fabricate crack-free yttrium hydride in complex geometries at large scales. This was accomplished by precisely controlling the hydrogen’s partial pressure and the retort temperature, which was informed by the well-established thermodynamic properties of the binary H-Y system. Hydrogen content in as-fabricated hydride was determined by the weight change method and vacuum hot extraction technique, complemented by the X-ray diffraction (XRD). In addition, significant efforts are being dedicated to establishing a complete database of the thermomechanical properties of as-fabricated yttrium hydride. In FY2020, we investigated the thermophysical properties of yttrium hydrides as a function of temperature (room temperature to 700°C) and hydrogen concentration (H/Y ratio ranges from 1.52 to 1.93). The results indicate that at the temperatures below 300 °C, the hydrogen content did not have a significant influence on the thermal expansion, while the specific heat capacity, the thermal diffusivity, and the calculated thermal conductivity were slightly higher for the higher H/Y ratio. Between 300°C and 700 °C, a reversible second-order endothermic transition in all measured thermal properties was observed. It was also found that the onset temperatures of the observed transition varied, with the composition having inverse dependence on the hydrogen content. An attempt was made to explain the behavior of the thermophysical properties at higher temperatures by considering the order– disorder transition as a result of hydrogen redistribution. In addition, nanoindentation was employed to determine the elastic modulus and hardness and to capture the crystal orientation dependence of these parameters. Vickers hardness was also reported. The final section of the report introduces ongoing neutron irradiation campaign of yttrium hydride.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Non-covalent planarizing interactions yield highly ordered and thermotropic liquid crystalline conjugated polymers

Controlling the multi-level assembly and morphological properties of conjugated polymers through structural manipulation has contributed significantly to the advancement of organic electronics. In this work, a redox active conjugated polymer, TPT–TT, composed of alternating 1,4-(2-thienyl)-2,5-dialkoxyphenylene (TPT) and thienothiophene (TT) units is reported with non-covalent intramolecular S⋯O and S⋯H–C interactions that induce controlled main-chain planarity and solid-state order. As confirmed by density functional theory (DFT) calculations, these intramolecular interactions influence the main chain conformation, promoting backbone planarization, while still allowing dihedral rotations at higher kinetic energies (higher temperature), and give rise to temperature-dependent aggregation properties. Thermotropic liquid crystalline (LC) behavior is confirmed by cross-polarized optical microscopy (CPOM) and closely correlated with multiple thermal transitions observed by differential scanning calorimetry (DSC). This LC behavior allows us to develop and utilize a thermal annealing treatment that results in thin films with notable long-range order, as shown by grazing-incidence X-ray diffraction (GIXD). Specifically, we identified a first LC phase, ranging from 218 °C to 107 °C, as a nematic phase featuring preferential face-on π–π stacking and edge-on lamellar stacking exhibiting a large extent of disorder and broad orientation distribution. A second LC phase is observed from 107 °C to 48 °C, as a smectic A phase featuring sharp, highly ordered out-of-plane lamellar stacking features and sharp tilted backbone stacking peaks, while the structure of a third LC phase with a transition at 48 °C remains unclear, but resembles that of the solid state at ambient temperature. Furthermore, the significance of thermal annealing is evident in the ∼3-fold enhancement of the electrical conductivity of ferric tosylate-doped annealed films reaching 55 S cm −1 . More importantly, thermally annealed TPT–TT films exhibit both a narrow distribution of charge-carrier mobilities (1.4 ± 0.1) × 10 −2 cm 2 V −1 s −1 along with a remarkable device yield of 100% in an organic field-effect transistor (OFET) configuration. This molecular design approach to obtain highly ordered conjugated polymers in the solid state affords a deeper understanding of how intramolecular interactions and repeat-unit symmetry impact liquid crystallinity, solution aggregation, solution to solid-state transformation, solid-state morphology, and ultimately device applications.

Chemistry↗
DOE OSTI2024

Isovector Axial Charge and Form Factors of Nucleons from Lattice QCD

A survey of the calculations of the isovector axial vector form factor of the nucleon using lattice QCD is presented. Attention is paid to statistical and systematic uncertainties, in particular those due to excited state contributions. Based on a comparison of results from various collaborations, a case is made that lattice results are consistent within 10%. A similar level of uncertainty is in the axial charge gAu−d, the mean squared axial charge radius ⟨rA2⟩, the induced pseudoscalar charge gP∗, and the pion–nucleon coupling gπNN. Even with the current methodology, a significant reduction in errors is expected over the next few years with higher statistics data on more ensembles closer to the physical point. Lattice QCD results for the form factor GA(Q2) are compatible with those obtained from the recent MINERνA experiment but lie 2–3σ higher than the phenomenological extraction from the old ν–deuterium bubble chamber scattering data for Q2>0.3 GeV2. Current data show that the dipole ansatz does not have enough parameters to fit the form factor over the range 0≤Q2≤1 GeV2, whereas even a z2 truncation of the z expansion or a low order Padé are sufficient. Looking ahead, lattice QCD calculations will provide increasingly precise results over the range 0≤Q2≤1 GeV2, and MINERνA-like experiments will extend the range to Q2∼2 GeV2 or higher. Nevertheless, improvements in lattice methods to (i) further control excited state contributions and (ii) extend the range of Q2 are needed.

Astronomy & Astrophysics↗