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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mechanistic Insights into Processive Polyethylene Hydrogenolysis through In Situ NMR

Chemical polymer upcycling by processive catalysts is a promising plastic waste remediation strategy, with the capability of producing selective, high-value products from waste plastics with minimal energy input. We previously designed a novel processive catalyst with a mesoporous SiO 2 shell/Pt nanoparticle/SiO 2 core architecture (mSiO 2 /Pt/SiO 2 ) that deconstructs polyolefins within narrow pores. Here, in this paper, we elucidate the mechanism of processive polyolefin hydrogenolysis using in situ magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy and coarse-grained molecular dynamics simulations. We observe that most polyethylene–Pt interactions do not lead to C–C bond cleavage but rather to the release of the polymer via a dehydrogenation–rehydrogenation cycle. The porous architecture increases the likelihood that a released polymer is later cleaved and enables the catalyst to perform multiple successive cleavages to the same polymer chain. Both experiment and simulation show that the extent of processivity is strongly correlated with the length of the pores, with longer pores leading to a higher processivity.

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

Restructuring of the Lewis Acid Sites in Y-Modified Dealuminated Beta-Zeolite by Hydrothermal Treatment

Yttrium-modified dealuminated Betazeolite (Y-BEA) represents a type of Lewis acid zeolite that has gained attention for its potential to efficiently catalyze the conversion of biomass-derived oxygenates. The structure of the Y active sites and their dynamics during biomass conversion reactions, which normally involve substantial amounts of water, necessitate thorough investigation for the rational design of more active and stable catalysts. Here, we conducted a study where a series of Y-BEA catalysts with different yttrium loadings (1–7 wt.%) were subjected to hydrothermal treatment (450 °C, 20% water) and investigated for their structural and catalytic activity changes through a combination of multiple characterizations and kinetic measurements. The number of acid sites of Y-BEA decreased without a change in acid strength following the hydrothermal treatment, which was confirmed by the results of acid site titration, infrared spectroscopy of probe molecules, and kinetic measurements for probe reactions (acetone aldol condensation). Structural analysis using X-ray diffraction (XRD), specific surface area measurement, X-ray absorption spectroscopy (XAS), and X-ray photoelectron spectroscopy (XPS) demonstrated that both the zeolite structure and the isolation status of the Y site remain intact after hydrothermal treatment. Further, the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) spectra, thermogravimetric analysis (TGA), and operando 1 H and 29 Si magic-angle spinning (MAS) nuclear magnetic resonance (NMR) revealed the dehydroxylation of Y-BEA induced by hydration-rearrangement-condensation restructuring during the high-temperature steam treatment. Dehydroxylation affects the structure of Y sites by reducing their vicinal silanol sites. In conclusion, this conversion of Lewis acidic Y sites into nonacidic sites is the primary factor behind the change in acid site quantity and catalytic activity on Y-BEA.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inelastic scattering in isotopologues of O 2 –Ar: the effects of mass, symmetry, and density of states

The two species considered here, O 2 (oxygen molecule) and Ar (argon-atom), are both abundant components of Earth's atmosphere and hence familiar collision partners in this medium. O 2 is quite reactive and extensively involved in atmospheric chemistry, including Chapman's cycle of the formation and destruction of ozone; while Ar, like N 2 , typically plays the nevertheless crucial role of inert collider. Inert species can provide stabilization to metastable encounter-complexes through the energy transfer associated with inelastic collisions. The interplay of collision frequency and energy transfer efficiency, with state lifetimes and species concentrations, contributes to the rich and varied chemistry and dynamics found in diverse environments ranging from planetary atmospheres to the interstellar and circumstellar media. The nature and density of bound and resonance states, coupled electronic states, symmetry, and nuclear spin-statistics can all play a role. Here, we systematically investigate some of those factors by looking at the O 2 –Ar system, comparing rigorous quantum-scattering calculations for the 16 O 16 O– 40 Ar, 18 O 16 O– 40 Ar, and 18 O 18 O– 40 Ar isotope combinations. A new accurate potential energy surface was constructed for this purpose holding the O 2 bond distance at its vibrationally averaged distance.

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

Origin of the “odd” behavior in the ultraviolet photochemistry of ozone

Significance This study solves a 30-y mystery about the origin of dramatic oscillations in the quantum product states of 16 O 3 upon photodissociation. Ozone is a key component of the atmosphere and undergoes complex cycles of formation and destruction by photodissociation and reaction. These dynamics are a rich proving ground for theories of quantum reaction dynamics as well as subtleties such as nuclear spin-statistics and symmetry. A previous theory constructed to explain the observed oscillations, although plausible, was not fully consistent with experimental measurements. Our quantum model and calculations show conclusively the origin of the effect, and match new more detailed experiments.

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

Optical coherence and energy-level properties of a Tm 3+ -doped LiNbO 3 waveguide at subKelvin temperatures

We characterize the optical coherence and energy-level properties of the 795-nm 3 H 6 to 3 H 4 transition of Tm 3+ in a Ti 4+ :LiNbO 3 waveguide at temperatures as low as 0.65 K. Coherence properties are measured with varied temperature, magnetic field, optical excitation power and wavelength, and measurement timescale. We also investigate nuclear spin-induced hyperfine structure and population dynamics with varying magnetic field and laser excitation power. Except for accountable differences due to different Ti 4+ - and Tm 3+ -doping concentrations, we find that the properties of Tm 3+ :Ti 4+ :LiNbO 3 produced by indiffusion doping are consistent with those of a bulk-doped Tm 3+ :LiNbO 3 crystal measured under similar conditions. Furthermore, our results, which complement previous work in a narrower parameter space, support using rare-earth ions for integrated optical and quantum signal processing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Long-lived isomeric states and quasiparticle band structures in neutron-rich 162,164 Gd nuclei from β decay

Neutron-rich nuclei 162,164 Eu were produced by bombarding a proton beam on a 238 U target at the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory and mass separating the 162,164 Eu products. New level schemes and new γ-ray transitions of the daughters 162,164 Gd were identified from β-decay spectroscopy studies. Additionally, half-lives of the 162,164 Eu were remeasured to clarify the previous ambiguous results. Two quasiparticle band structures were built and compared with neighboring nuclei. The β and γ bands were extended in 162 Gd and a γ band was extended in 164 Gd. Half-lives of the isomeric states at (6 - ) 1449 keV in 162 Gd and (4 - ) 1096 keV in 164 Gd were measured to be 99(3) μs and 0.56(3) μs, respectively. Projected shell model calculations were performed and found to be in good agreement with all of the experimental data.

150 ≤ A ≤ 189↗
DOE OSTI2021

Investigation of secondary γ -ray angular distributions using the N 15 ( p , α 1 γ ) C * 12 reaction

The observation of secondary γ-rays provides an alternative method of measuring cross sections that populate excited final states in nuclear reactions. The angular distributions of these γ-rays also provide information on the underlying reaction mechanism. Despite a large amount of data of this type in the literature, publicly available R-matrix codes do not have the ability to calculate these types of angular distributions. In this report, the mathematical formalism derived in Brune and deBoer is implemented in the R-matrix code AZURE2 and calculations are compared with previous data from the literature for the 15 N( p, α1γ ) 12 C* reaction. In addition, new measurements, made at the University of Notre Dame Nuclear Science Laboratory using the Hybrid Array of Gamma Ray Detectors (HAGRiD), are reported that span an energy range from E p = 0.88 to 4.0 MeV. Excellent agreement between data and the phenomenological fit is obtained up to the limit of the previous fit at E p = 2.0 MeV and the R-matrix fit is extended from E x ≈ 13.5 up to E x ≈ 15.3 MeV, where 15 N+p and 12 C+α reactions are fit simultaneously for the first time. An excellent reproduction of the 15 N( p, α1γ ) 12 C* and 12 C(α, α) 12 C data is achieved, but inconsistencies and difficulty in fitting other data is encountered and discussed.

6 ≤ A ≤ 19↗
DOE OSTI2021

( 6 Li, d) and ( 6 Li, t) reactions on 22 Ne and implications for s-process nucleosynthesis

We studied α cluster states in 26 Mg via the 22 Ne( 6 Li,dγ) 26 Mg reaction in inverse kinematics at an energy of 7 MeV/nucleon. States between E x = 4–14 MeV in 26 Mg were populated and relative α spectroscopic factors were determined. Some of these states correspond to resonances in the Gamow window of the 22 Ne(α,n) 25 Mg reaction, which is one of the main neutron sources in the astrophysical s-process. Using our new 22 Ne(α,n) 25 Mg and 22Ne(α,γ) 26 Mg reaction rates, we performed new s-process calculations for massive stars and asymptotic giant branch stars and compared the resulting abundances with the abundances obtained using other 22 Ne+α rates from the literature. We observe an impact on the s-process abundances up to a factor of three for intermediate-mass AGB stars and up to a factor of ten for massive stars. Additionally, states in 25 Mg at E x < 7.5 MeV are identified via the 22 Ne( 6 Li,t) 25 Mg reaction for the first time. We present the ( 6 Li, t) spectroscopic factors of these states and note similarities to the (d,p) reaction in terms of reaction selectivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Isospin mixing and the cubic isobaric multiplet mass equation in the lowest T=2, A=32 quintet

The isobaric multiplet mass equation (IMME) is known to break down in the first T=2,A=32 isospin quintet. In this work we combine high-resolution experimental data with state-of-the-art shell-model calculations to investigate isospin mixing as a possible cause for this violation. The experimental data are used to validate isospin-mixing matrix elements calculated with newly developed shell-model Hamiltonians. Our analysis shows that isospin mixing with nonanalog T=1 states contributes to the IMME breakdown, making the requirement of an anomalous cubic term inevitable for the multiplet.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Reinvestigation of the level structures of the N=49 isotones 89 Zr and 91 Mo

Here, excited states of 89 Zr and 91 Mo have been investigated using the fusion reaction 6 Li+ 89 Y at beam energy of 34 MeV. Based on new experimental data, about 16 (13) new transitions have been added to the level scheme of 89 Zr ( 91 Mo). The level structures are investigated in the framework of the spherical-basis shell model using the effective interactions JUN45 and GWBXG. Reasonable agreement is obtained between the experimental results and the calculations. The calculated results indicate the newly proposed states are characterized by proton excitations from the 1f 5/2 , 2p 3/2 , 2p 1/2 orbits to the high-j 1g 9/2 orbit. The systematic features of low lying states in the N = 49 isotones are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Evolution of the j - 1 anomalous states of the j - 3 multiplets

We report in the nuclear shell model the j -1 anomaly is associated with unusual ordering of the j and j -1 states of a j -3 split multiplet. In the mass regions placed away from the doubly magic nuclei, the j-1 levels are found to be below the respective j states. The anomalous ordering of the levels is most prominent in the silver isotopic chain, but a similar effect is observed also in other systems with pure three-hole configurations. The correlation between the Δ E = E j-1 - E j energy splitting, observed in some odd-mass nuclei, and the even-even core's 2 + level energy is well pronounced in the (28,50) neutron and proton shells and to a lesser extent in the lower and higher (20,28) and (50, 82)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Triplet Photosensitized para -Hydrogen Induced Polarization

Despite its enormous utility in structural characterization, nuclear magnetic resonance (NMR) spectroscopy is inherently limited by low spin polarization. One method to address the low polarization is para-hydrogen (p-H 2 ) induced polarization (PHIP) which uses the singlet spin isomer of H 2 to generate disparate nuclear spin populations to amplify the associated NMR signals. PHIP often relies on thermal catalysis or, more infrequently, UV-activated catalytic hydrogenation. Light-activated hydrogenation enables direct and timed control over the hyperpolarization of target substrates, critical for identifying short-lived intermediates. Here, we use an established Ir(III) triplet photosensitizer (PS) to visible light sensitize the triplet ligand-field states in the d6-transition metal dihydride Ru(CO)(PPh 3 ) 3 (H) 2 (1). Excitation inside a 9.4 T NMR spectrometer with the PS and a 420 nm blue LED, under 3 atm of p-H 2 , successfully photosensitized hyperpolarization in 1 and in a range of unsaturated substrates at and below room temperature, up to 1630-fold. In otherwise identical experimental conditions without light activation, no polarization was realized in 1 or the substrates evaluated. We believe triplet-sensitized PHIP (Trip- PHIP) represents a facile experimental means for probing triplet sensitized light activation in transition metal catalysts possessing low-lying triplet ligand-field states, providing mechanistic insight of potentially tremendous value in chemical catalysis.

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

Reduction in Nuclear Size and Quadrupole Deformation of High-Spin Isomers of 127,129 In

We employed laser spectroscopy of atomic transitions to measure the nuclear charge radii and electromagnetic properties of the high-spin isomeric states in neutron-rich indium isotopes (𝑍 =49) near the closed proton and neutron shells at 𝑍 = 50 and 𝑁 = 82. Our data reveal a reduction in the nuclear charge radius and intrinsic quadrupole moment when protons and neutrons are fully aligned in 129 In ⁢(𝑁 = 80), to form the high spin isomer. Such a reduction is not observed in 127 In ⁢(𝑁 = 78), where more complex configurations can be formed by the existence of four neutron holes. These observations are not consistently described by nuclear theory.

high spin states↗
DOE OSTI2024

Fast rotation of nuclei with extreme isospin in the vicinity of neutron and proton drip lines

Abstract The analysis of the present understanding of collective rotation in very neutron-rich nuclei is presented. It is shown that collective rotation can lead to the increase of stability of rotational states with increasing spin. The detailed investigation of rotational excitations in very proton-rich nuclei confirms this conclusion and indicates that experimental studies of such features are more feasible in the nuclei near proton drip line. They also show that rotational bands which are proton quasi-bound at zero or low spins can be transformed into proton bound ones at high spin by collective rotation of nuclear systems. This is due to strong Coriolis interaction which acts on high-jor strongly mixed M orbitals and drives the highest in energy occupied single-particle states into negative energy domain. These physical mechanisms lead to a substantial extension of the nuclear landscape beyond the spin zero proton drip line. In addition, a new phenomenon of the formation of giant proton halos in rotating nuclei emerges: it is triggered by the occupation of strongly mixed M intruder orbitals.

Physics↗
DOE OSTI2023

Frequency‐Scanning Considerations in Axionlike Dark Matter Spin‐Precession Experiments

Abstract Galactic dark matter may consist of axionlike particles (ALPs) that can be described as an “ultralight bosonic field” oscillating at the ALP Compton frequency. The ALP field can be searched for using nuclear magnetic resonance (NMR), where resonant precession of spins of a polarized sample can be sensitively detected. The ALP mass to which the experiment is sensitive is scanned by sweeping the bias magnetic field. The scanning either results in detection of ALP dark matter or rules out ALP dark matter with sufficiently strong couplings to nuclear spins over the range of ALP masses corresponding to the covered span of Larmor frequencies. In this work, scanning strategies are analyzed with the goal of optimizing the parameter‐space coverage via a proper choice of experimental parameters (e.g., the effective transverse relaxation time).

Zhang, Yuzhe (ORCID:0009000660829066)↗