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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sulfur-Donor Solvents Strongly Coordinate Pb 2+ in Hybrid Organic–Inorganic Perovskite Precursor Solutions

Strong coordination between Lewis-basic processing additives and the Lewis-acidic lead halide in hybrid organic–inorganic perovskite (HOIP) precursor solutions is required to solubilize the lead halide, and subsequently access the appropriate crystallization kinetics and attain the desired morphology of perovskite active layers. While oxygen-donor solvents and additives, such as dimethylformamide and dimethyl sulfoxide, are widely used for perovskite processing, we demonstrate here that “soft” sulfur-donor solvents exhibit stronger coordination to the “borderline soft” Lewis acid Pb 2+ center of PbI 2 relative to “hard” O-donor solvents in the precursor solution. The stronger coordination of S-donor solvents compared to O-donor solvents to Pb 2+ implies that such compounds can be useful additives to HOIP precursor solutions. Density-functional calculations of the enthalpy change resulting from the coordination of solvents to Pb 2+ provide direct numerical comparison of the strength of O-donor and S-donor coordination with Pb 2+ and expands the library of candidate S-donor compounds. Our results provide a roadmap for processing additive selection and expand the previously limited choice of perovskite processing additives to include strongly coordinating S-donor compounds.

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

Thiol-promoted catalytic synthesis of high-performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones

About 97% of lubricant base oils are currently sourced from petroleum and the majority of the rest is produced from vegetable oils. We demonstrate a promising catalytic route to produce base oils from lignocellulosic biomass-derived 2-alkylfurans and ketones via carbon–carbon coupling in neat conditions. Among several homogeneous and heterogeneous acid catalysts tested, a perfluorinated sulfonic acid (Aquivion PW79S) exhibits the best catalytic performance and yields up to 90% renewable furan-containing base oils with the use of a thiol promotor. The effects of the acid strength of the catalysts, molecular size and structure of thiols and ketones, and fraction of thiols are studied. Electronic structure calculations elucidate the reaction pathway and indicate that the thiol reduces the barrier of the rate-determining dehydration step. The structure and properties of base oils can be tuned by using different synthons. Here, these base oils have excellent properties and can be competitive with or surpass the commercial synthetic alkylnaphthalene and furan-containing bio-ester base oils.

09 BIOMASS FUELS↗
DOE OSTI2020

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2

In the spin-coupled generalized valence bond (SCGVB) description of Be2, there is a pair of electrons in highly overlapping “inner” orbitals corresponding to a traditional σ bond, but this bond is compromised by Pauli repulsion arising from its overlap with a second “outer” pair. The presence of this outer pair of electrons leads to a repulsive potential energy curve at long range and a bound, but metastable molecule at short range. To obtain further insights into the nature of the bond in Be2, we determined the non-dynamical and dynamical correlation contributions to the potential energy curve of Be2 using four different choices for the zero-order wave function: Restricted Hartree–Fock (RHF), SCGVB, valence-CASSCF(4,4), and valence-CASSCF(4,8). The SCGVB and valence-CASSCF(4,4) wave functions yield similar breakdowns of the total correlation energy, with non-dynamical correlation being the more important contribution. For the RHF and valence-CASSCF(4,8) wave functions, dynamical correlation is critical, without which the potential energy curve is purely repulsive. High accuracy calculations on the HBen−1Be–BeBen−1H molecule as a function of n (n = 1–6) suggest that the intrinsic strength of a Be–Be σ bond uncompromised by Pauli repulsion is on the order of 62–63 kcal/mol, and its length is 2.13–2.14 Å, ∼60 kcal/mol stronger and ∼0.35 Å shorter than in Be2.

Xu, Lu. T. (ORCID:0000000182064902)↗
DOE OSTI2022

Quantum advantage for noisy channel discrimination

Many quantum mechanical experiments can be viewed as multiround interactive protocols between known quantum circuits and an unknown quantum process. Fully quantum “coherent” access to the unknown process is known to provide an advantage in many discrimination tasks compared to when only incoherent access is permitted, but it is unclear if this advantage persists when the process is noisy. Here, we show that a quantum advantage can be maintained when distinguishing between two noisy single-qubit rotation channels. Numerical and analytical calculations reveal a distinct transition between the performance of fully coherent and fully incoherent protocols as a function of noise strength. Moreover, the size of the region of coherent quantum advantage shrinks inverse polynomially in the number of channel uses, and in an intermediate regime an improved strategy is a hybrid of fully coherent and fully incoherent subroutines. The fully coherent protocol is based on quantum signal processing, suggesting a generalizable algorithmic framework for the study of quantum advantage in the presence of realistic noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

DFT + DMFT study of dopant effects in the heavy-fermion compound CeCoIn 5

Here we study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermion CeCoIn 5 using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4f and conduction electrons is introduced to impose the inequivalent Ce atoms with respect to the dopant. From the DFT to the DFT + DMFT results, we demonstrate a variation of the hybridization strength depending on the hole or electron doping. A drastic asymmetric mass renormalization could be reproduced in the DFT + DMFT calculation. Finally, the calculated Kondo temperature reflects the different development of the heavy quasiparticle states, depending on the dopant.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Implications of the electron-phonon coupling in CuPb 9 ( PO 4 ) 6 O for superconductivity: An ab initio study

Here we report ab initio calculations of the electronic and vibrational properties in CuPb 9 (PO 4 ) 6 O, including the electron-phonon coupling strength via strong-coupling Migdal-Eliashberg theory. We verify the presence of appealing flat electronic bands near the Fermi level, a strong hybridization between the Cu 3d and O 2p states, and soft low-energy phonons, which can suggest high-temperature superconducting behavior. However, the electron-phonon coupling strength appears insufficient to overcome the Coulomb repulsion between an electron pair and thus does not support high-temperature superconductivity in CuPb 9 (PO 4 ) 6 O via the conventional electron-phonon Migdal-Eliashberg mechanism. Even neglecting Coulomb repulsion of the electron pair we find this electron-phonon coupling suggests a superconducting transition temperature of less than 2 K.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recycling of Lead Pastes from Spent Lead–Acid Batteries: Thermodynamic Constraints for Desulphurization

Lead–acid batteries are important to modern society because of their wide usage and low cost. The primary source for production of new lead–acid batteries is from recycling spent lead–acid batteries. In spent lead–acid batteries, lead is primarily present as lead pastes. In lead pastes, the dominant component is lead sulfate (PbSO 4 , mineral name anglesite) and lead oxide sulfate (PbO•PbSO 4 , mineral name lanarkite), which accounts for more than 60% of lead pastes. In the recycling process for lead–acid batteries, the desulphurization of lead sulfate is the key part to the overall process. In this work, the thermodynamic constraints for desulphurization via the hydrometallurgical route for recycling lead pastes are presented. The thermodynamic constraints are established according to the thermodynamic model that is applicable and important to recycling of lead pastes via hydrometallurgical routes in high ionic strength solutions that are expected to be in industrial processes. The thermodynamic database is based on the Pitzer equations for calculations of activity coefficients of aqueous species. The desulphurization of lead sulfates represented by PbSO 4 can be achieved through the following routes. (1) conversion to lead oxalate in oxalate-bearing solutions; (2) conversion to lead monoxide in alkaline solutions; and (3) conversion to lead carbonate in carbonate solutions. Among the above three routes, the conversion to lead oxalate is environmentally friendly and has a strong thermodynamic driving force. Oxalate-bearing solutions such as oxalic acid and potassium oxalate solutions will provide high activities of oxalate that are many orders of magnitude higher than those required for conversion of anglesite or lanarkite to lead oxalate, in accordance with the thermodynamic model established for the oxalate system. An additional advantage of the oxalate conversion route is that no additional reductant is needed to reduce lead dioxide to lead oxide or lead sulfate, as there is a strong thermodynamic force to convert lead dioxide directly to lead oxalate. As lanarkite is an important sulfate-bearing phase in lead pastes, this study evaluates the solubility constant for lanarkite regarding the following reaction, based on the solubility data, PbO•PbSO 4 + 2H + ⇌ 2Pb 2+ + SO 4 2– + H 2 O(l).

25 ENERGY STORAGE↗
DOE OSTI2021

Laboratory Evaluation of the Thermal Breakout Method for Maximum Horizontal Stress Measurement

Measuring in situ stress is essential for many problems in geomechanics, and the maximum horizontal stress is the most difficult to constrain. We are developing an extension of the breakout method to measure maximum horizontal stress in regions where natural breakouts do not occur. In the novel thermal breakout method, additional compression which leads to breakout development is induced by heating the borehole wall. In the present study, we validated the method experimentally in a true-triaxial apparatus on samples with predrilled boreholes. Two rocks were selected for laboratory testing: high-porosity Berea sandstone and low-porosity Niagaran dolomite. Prior to main true-triaxial tests, we carried out standard testing to characterize the strength, elasticity and thermal properties. The true-triaxial experiments consisted of: (1) room-temperature tests where samples were first loaded mechanically until the breakout formed, and (2) elevated-temperature tests where samples were loaded mechanically within the elastic range with additional compression induced thermally. Breakout initiation was monitored by acoustic emission sensors mounted on the pistons that applied horizontal stresses. Furthermore, the magnitude of induced thermal stress was calculated from temperature measurements around the borehole wall. In both rock types, we created thermally induced breakouts and examined analytical expressions to constrain maximum horizontal stress based on strength, elastic and thermal properties of the rocks.

58 GEOSCIENCES↗
DOE OSTI2025

Improved Calculation of the Young’s Modulus of Rectangular Prisms from Their Resonant Frequency Overtones by Identifying Appropriate Shear Constants

Young’s modulus is an important parameter for characterizing the strength of, and wave propagation through, a given material. This study improves the estimation of Young’s modulus using the impulse excitation technique based on an experimental analysis of 19 borosilicate glass bars. Analysis of the frequency equations relating Young’s modulus to the out-of-plane and in-plane flexural resonant frequencies of rectangular prisms has been conducted for both the fundamental frequency and its overtones at higher orders of vibration. Furthermore, the Young’s moduli of three novaculite rocks with various porosities were then measured up to the seventh order of vibration to validate the optimum shear constant equation for estimating Young’s modulus. Young’s modulus was found to be nearly frequency independent for these rock samples.

Impulse excitation↗
DOE OSTI2023

Harnessing the Hybridization of a Metal-Organic Framework and Superbase-Derived Ionic Liquid for High-Performance Direct Air Capture of CO 2

Direct air capture (DAC) of CO 2 has emerged as the most promising “negative carbon emission” technologies. Despite being state-of-the-art, sorbents deploying alkali hydroxides/amine solutions or amine-modified materials still suffer from unsolved high energy consumption and stability issues. Here, in this work, composite sorbents are crafted by hybridizing a robust metal-organic framework (Ni-MOF) with superbase-derived ionic liquid (SIL), possessing well maintained crystallinity and chemical structures. The low-pressure (0.4 mbar) volumetric CO 2 capture assessment and a fixed-bed breakthrough examination with 400 ppm CO 2 gas flow reveal high-performance DAC of CO 2 (CO 2 uptake capacity of up to 0.58 mmol g -1 at 298 K) and exceptional cycling stability. Operando spectroscopy analysis reveals the rapid (400 ppm) CO 2 capture kinetics and energy-efficient/fast CO 2 releasing behaviors. The theoretical calculation and small-angle X-ray scattering demonstrate that the confinement effect of the MOF cavity enhances the interaction strength of reactive sites in SIL with CO 2 , indicating great efficacy of the hybridization. The achievements in this study showcase the exceptional capabilities of SIL-derived sorbents in carbon capture from ambient air in terms of rapid carbon capture kinetics, facile CO 2 releasing, and good cycling performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N 2 Dissociation

Dissociation of the nitrogen molecule via plasmon-enhanced catalysis using noble metal nanoparticles has been investigated both experimentally and computationally in recent years. However, the mechanism of plasmon-enhanced nitrogen dissociation is still not very clear. In this work, we apply theoretical approaches to examine the dissociation of a nitrogen molecule on atomically-thin Ag n nanowires (n = 6, 8, 10, 12) and a Ag 19 + nanorod. Ehrenfest dynamics provides information about the motion of nuclei during the dynamics process and real-time TDDFT calculations show the electronic transitions and population of electrons over the first 10s of fs time scale. The activation and dissociation of nitrogen is typically enhanced when the electric field strength increases. However, the enhancement is not always monotonic with field strength. As the length of the Ag wire increases, nitrogen is typically easier to dissociate and thus requires lower field strengths, even though the plasmon frequency is lower. The Ag 19 + nanorod leads to faster dissociation of N 2 than the atomically-thin nanowires. Altogether, our detailed study yields insights into the mechanisms involved in plasmon-enhanced N 2 dissociation, as well as provides information about factors that can be used to improve adsorbate activation.

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

Crystallographic structure and crystal field parameters in the [An IV (DPA) 3 ] 2- series, An = Th, U, Np, Pu

The [An IV (DPA) 3 ] 2- series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous work on the Ln III analog series e.g. [J. Jung et al., Chem. – Eur. J., 2019, 25, 15112]. The trends in the parameters along the series are compared to the Ln III complexes. They evidence larger covalent interactions and larger J mixing.

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

Direct measurements of the 3D plasma velocity in single-helical-axis RFP plasmas

The first local velocity measurements of helical equilibrium plasmas in the Reversed Field Pinch (RFP) Single Helical Axis (SHAx) state using a Charge Exchange Recombination Spectroscopy (CHERS) diagnostic are presented. Measurements show strong axisymmetric and non-axisymmetric flow, with n ¼ 5 components of flow related to the ðm; nÞ¼ð1; 5Þ dominant magnetic mode on the order of the axisymmetric flow in certain regions of the plasma, as well as significant n > 5 flow. Flow measurements are compared with NIMROD simulations of visco-resistive, single-fluid MHD in toroidal and cylindrical geometries with limited axial periodicity. Both measurements and the simulation with toroidal geometry show stronger inboard flows relative to the outboard flows, which is attributed to the toroidal geometry of the device. In the experiment, the n ¼ 5 component of flow is phase shifted from the reconnection-like flow pattern observed in the single-fluid simulations, possibly due to decoupling of the ion and electron fluids over much of the plasma. Finally, the strength of the helical angular flow shear relative to the critical shear necessary to disrupt nonlinear coupling between tearing modes is calculated around the helical magnetic axis. The shear in the measured flow is on the order of the theoretical critical threshold needed to nonlinearly decouple modes, but the measurement uncertainty in the gradient of the flow is large.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quadrupole strength in isobaric triplets

The dependence of the 𝐸⁢2 matrix elements on isospin projection 𝑇 𝑧 is linked to the conservation of the isospin symmetry. To study this conjecture, we calculated the 𝐵⁡(𝐸⁢2 : 2 + →0 + ) rates for the even-even 𝑇=1 mirror nuclei with 42 ≤ 𝐴 ≤ 98 within nuclear density functional theory, employing the generalized Bohr Hamiltonian, and carrying out angular momentum projection. We demonstrated that collective effects are crucial for describing experimental data near the 𝑁=𝑍 line without invoking explicit beyond-Coulomb isospin symmetry-breaking corrections. We also determined the 𝐵⁡(𝐸⁢2↓) values for odd-odd 𝑇 𝑧 =0 nuclei 70 Br and 78 Y in doubly blocked configurations. We discussed the requirements for accurately describing isobaric analog states and emphasized how current theoretical results should be interpreted within the study of isospin symmetry across isospin triplets.

collective levels↗
DOE OSTI2021

Spin-orbit coupling driven orbital-selective doping effect in Sr 2 Ru 1 - x Ir x O 4

Orbital-selective phenomena in mutliorbital systems have received much attention due to their uniqueness as well as possible connections to other phenomena. As orbital-selectiveness is mostly related to the crystal structure, finding a new control parameter other than structure would be of significant importance. Here in this paper we report discovery of an orbital-selective doping effect in Sr 2 Ru 1 - x Ir x O 4 (SRIO). Our systematic electronic structure study of SRIO reveals an anomalous orbital-selective doping effect and concomitant Lifshitz transitions (LTs) in the γ band. With the help of a tight-binding calculation, we find that the orbital-selective doping effect is due to variation in the spin-orbit coupling (SOC) strength. Our findings not only elucidate the mechanism of LTs in the γ band in SRIO but may also open new avenues for novel SOC-controlled orbital-selective phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Lifetime measurements in the even-even Cd 102 – 108 isotopes

The heaviest T z = 0 doubly-magic nucleus, Sn 100 , and the neighboring nuclei offer unique opportunities to investigate the properties of nuclear interaction. For instance, the structure of light-Sn nuclei has been shown to be affected by the delicate balance between nuclear-interaction components, such as pairing and quadrupole correlations. From Cd to Te, many common features and phenomena have been observed experimentally along the isotopic chains, leading to theoretical studies devoted to a more general and comprehensive study of the region. In this context, having only two proton holes in the Z = 50 shell, the Cd isotopes are expected to present properties similar to those found in the Sn isotopic chain. The aim of this work was to measure lifetimes of excited states in neutron-deficient nuclei in the vicinity of Sn 100 . Here, the neutron-deficient nuclei in the N ≈ Z ≈ 50 region were populated using a multinucleon transfer reaction with a Cd 106 beam and a Mo 92 target. The beamlike products were identified by the VAMOS + + spectrometer, while the γ rays were detected using the AGATA array. Lifetimes of excited states were determined using the recoil distance Doppler-shift method, employing the Cologne differential plunger. Lifetimes of low-lying states were measured in the even-mass Cd 102 – 108 isotopes. In particular, multiple states with excitation energy up to ≈ 3 MeV, belonging to various bands, were populated in Cd 106 via inelastic scattering. The transition strengths corresponding to the measured lifetimes were compared with those resulting from state-of-the-art beyond-mean-field calculations using the symmetry-conserving configuration-mixing approach. Conclusions: Despite the similarities in the electromagnetic properties of the low-lying states, there is a fundamental structural difference between the ground-state bands in the Z = 48 and Z = 50 isotopes. The comparison between experimental and theoretical results revealed a rotational character of the Cd nuclei, which have prolate-deformed ground states with β 2 ≈ 0.2 . At this deformation Z = 48 becomes a closed-shell configuration, which is favored with respect to the spherical one.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Half-life measurement of the 199-keV isomeric state in Ga 76

Background: Isomeric states in atomic nuclei are a sensitive probe of their underlying microscopic structure and can be used to study the evolution of shell structure far from stability. Recent studies have identified and provided detailed spectroscopy of isomers in neutron-rich nuclei with Z = 28-50. Isomeric states in the odd-odd gallium isotopes have been reported for all gallium isotopes from A = 72 to A = 80 with the exception of 76 Ga. Purpose: The purpose of this experiment was to observe short-lived isomeric states in the vicinity of 78 Ni. Methods: In-beam fragmentation of a 86 Kr primary beam at the National Superconducting Cyclotron Laboratory produced radioactive ions which were delivered to and deposited in a Ce Br 3 scintillator coupled to a position-sensitive photomultiplier tube. Beta-delayed γ rays were measured by ancillary HPGe clover and LaBr 3 detectors which surrounded the implantation detector. Results: The previously observed J π = 1 + , 199-keV level in 76 Ga, populated following the β decay of 76 Zn, was identified as isomeric with a half-life of 34(1) stat. (8) sys. ns. Shell-model calculations suggest this state is formed by the coupling of protons in negative-parity configurations to 1/2 - neutron configurations. Transition strengths assuming a ground-state spin of J = 2 and J = 3 were determined from the experimental data.

59 ≤ A ≤ 89↗
DOE OSTI2024

Effects of dimensionality on the electronic structure of Ruddlesden-Popper chromates Sr n+1 ⁢Cr n ⁢O 3⁢n+1

Transition-metal oxides host a wide variety of electronic phenomena that can be significantly influenced by the effective dimensionality of the system under consideration. These include charge, spin, and orbital orderings, as well as unconventional superconductivity. In this context, the Ruddlesden-Popper chromates Sr n+1 Cr n O 3n+1 emerge as a particularly intriguing series of materials. Formally, the chromium atom displays a rather special 4+ oxidation state throughout the entire series. However, the effective dimensionality changes from quasi-2D to 3D as n increases from 1 to ∞. As a result, the insulating antiferromagnetic behavior observed for n = 1, 2, 3 transforms into itinerant antiferromagnetism with reduced transition temperature for the n = ∞ end member of the series, i.e., the perovskite SrCrO 3 . Further, distinct orbital orderings with exotic singlet states have been predicted for these systems. However, the lack of single-crystal bulk or thin-film samples has made experimental progress difficult. Here we demonstrate the synthesis of thin films of the perovskite SrCrO 3 and the associated layered chromates via oxide molecular beam epitaxy for n = 1 to n = 5. Our electrical transport measurements reveal a gradual evolution from a strongly insulating state in Sr 2 CrO 4 to a metallic state in the end member SrCrO 3 . X-ray absorption spectroscopy measurements demonstrate a varying hybridization strength of the Cr 4+ valence electrons across the series, helping to explain the trend in conduction. Finally, density functional theory calculations further confirm the observed transport trend and identify additional distortions present in the system.

36 MATERIALS SCIENCE↗