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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Carbohydrate-aromatic interface and molecular architecture of lignocellulose

Abstract Plant cell walls constitute the majority of lignocellulosic biomass and serve as a renewable resource of biomaterials and biofuel. Extensive interactions between polysaccharides and the aromatic polymer lignin make lignocellulose recalcitrant to enzymatic hydrolysis, but this polymer network remains poorly understood. Here we interrogate the nanoscale assembly of lignocellulosic components in plant stems using solid-state nuclear magnetic resonance and dynamic nuclear polarization approaches. We show that the extent of glycan-aromatic association increases sequentially across grasses, hardwoods, and softwoods. Lignin principally packs with the xylan in a non-flat conformation via non-covalent interactions and partially binds the junction of flat-ribbon xylan and cellulose surface as a secondary site. All molecules are homogeneously mixed in softwoods; this unique feature enables water retention even around the hydrophobic aromatics. These findings unveil the principles of polymer interactions underlying the heterogeneous architecture of lignocellulose, which may guide the rational design of more digestible plants and more efficient biomass-conversion pathways.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Emergence of flat bands and ferromagnetic fluctuations via orbital-selective electron correlations in Mn-based kagome metal

Kagome lattice has been actively studied for the possible realization of frustration-induced two-dimensional flat bands and a number of correlation-induced phases. Currently, the search for kagome systems with a nearly dispersionless flat band close to the Fermi level is ongoing. Here, by combining theoretical and experimental tools, we present Sc 3 Mn 3 Al 7 Si 5 as a novel realization of correlation-induced almost-flat bands in the kagome lattice in the vicinity of the Fermi level. Our magnetic susceptibility, 27 Al nuclear magnetic resonance, transport, and optical conductivity measurements provide signatures of a correlated metallic phase with tantalizing ferromagnetic instability. Our dynamical mean-field calculations suggest that such ferromagnetic instability observed originates from the formation of nearly flat dispersions close to the Fermi level, where electron correlations induce strong orbital-selective renormalization and manifestation of the kagome-frustrated bands. In addition, a significant negative magnetoresistance signal is observed, which can be attributed to the suppression of flat-band-induced ferromagnetic fluctuation, which further supports the formation of flat bands in this compound. These findings broaden a new prospect to harness correlated topological phases via multiorbital correlations in 3d-based kagome systems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Spin dynamics simulation of electron spin relaxation in Ni{sup 2+}(aq)

The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by simulating the relaxation of electron spin in an aqueous solution of Ni{sup 2+} ion. The spin-lattice (T{sub 1}) and spin-spin (T{sub 2}) relaxation rates are extracted directly from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available, indirectly obtained experimental data is obtained by our method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

Using a recently proposed equation for NMR nuclear magnetic shielding for molecules with unpaired electrons [A. Soncini and W. Van den Heuvel, J. Chem. Phys. 138, 021103 (2013)], equations for the temperature (T) dependent isotropic shielding for multiplets with an effective spin S equal to 1/2, 1, 3/2, 2, and 5/2 in terms of electron paramagnetic resonance spin Hamiltonian parameters are derived and then expanded in powers of 1/T. One simplifying assumption used is that a matrix derived from the zero-field splitting (ZFS) tensor and the Zeeman coupling matrix (g-tensor) share the same principal axis system. The influence of the rhombic ZFS parameter E is only investigated for S = 1. Expressions for paramagnetic contact shielding (from the isotropic part of the hyperfine coupling matrix) and pseudo-contact or dipolar shielding (from the anisotropic part of the hyperfine coupling matrix) are considered separately. The leading order is always 1/T. A temperature dependence of the contact shielding as 1/T and of the dipolar shielding as 1/T{sup 2}, which is sometimes assumed in the assignment of paramagnetic chemical shifts, is shown to arise only if S ≥ 1 and zero-field splitting is appreciable, and only if the Zeeman coupling matrix is nearly isotropic (Δg = 0). In such situations, an assignment of contact versus dipolar shifts may be possible based only on linear and quadratic fits of measured variable-temperature chemical shifts versus 1/T. Numerical data are provided for nickelocene (S = 1). Even under the assumption of Δg = 0, a different leading order of contact and dipolar shifts in powers of 1/T is not obtained for S = 3/2. When Δg is not very small, dipolar and contact shifts both depend in leading order in 1/T in all cases, with sizable contributions in order 1/T{sup n} with n = 2 and higher.

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

Neutron powder diffraction, Mossbauer Spectroscopy and Optical Spectroscopy to study magnetic and nuclear lattices in Fe-based oxychlorides Ca2FeO3Cl, Sr2FeO3Cl and Sr3Fe2O5Cl2

Data for Neutron Diffraction, Mossbauer Spectoscopy and Optical Spectroscopy are contained on all three samples (Ca2FeO3Cl, Sr2FeO3Cl, and Sr3Fe2O5Cl2). Mossbauer data are in the folder "MossbauerSpectroscopy". This contains details of files and examples to read the data. The Optical Spectroscopy are in the folder "AbsorptionData", this contains one file with explanatory headers. The neutron diffraction data are in the "NeutronDiffractionData" folder. The data was collected on the HB-2A powder diffractometer at HFIR. The autoreduced files are corrected using a vanadium standard and are in arbitrary intensity units. The RawData folder contains the uncorrected data with metadata for motor positions and temperature. All measurements were collected with a constant neuton wavelength of 2.41 Angstrom. An excel spreadsheet "NeutronDiffractionData_IPTS-29118_summary" contains details for each scan. Sr3Fe2O5Cl2 data were collected at only room temperature. Ca2FeO3Cl and Sr2FeO3Cl data were collected at 4K and room temperature. The autoreduced .dat fileformat is three columns corresponding to: Two-theta, Intensity and Intensity_error.

fe-based oxychlorides↗
DOE OSTI2021

ERDE: The Earth-Field Resonance Detection and Evaluation Devices

Researchers at Los Alamos have developed the Earth-field Resonance Detection and Evaluation devices, or ERDE (German for “Earth”) which brings portable chemical analysis and identification into the field. ERDE uses the Earth’s magnetic field to perform nuclear magnetic resonance measurements without the need for sample preparation, costly cryogens, or calibration procedures, meaning it is extremely user-friendly. In fact, using the Earth’s magnetic field allows detection and identification of chemical species through non-magnetic pipes without sampling, reducing the likelihood of costly biofouling. This innovative new device brings together these outstanding benefits to improve processes in the detection of noxious chemicals in water supplies as well as the identification of toxic materials anywhere. There are two fully-functional ERDE prototypes and efforts are underway to miniaturize the system further for improved portability, increased sensitivity, and expanded capabilities. The Laboratory is seeking qualified licensing or CRADA partners to finalize development of this system.

47 OTHER INSTRUMENTATION↗
NASA NTRS1978

Coal thickness gauge using RRAS techniques, part 1

A noncontacting sensor having a measurement range of 0 to 6 in or more, and with an accuracy of 0.5 in or better is needed to control the machinery used in modern coal mining so that the thickness of the coal layer remaining over the rock is maintained within selected bounds. The feasibility of using the radiofrequency resonance absorption (RRAS) techniques of electron magnetic resonance (EMR) and nuclear magnetic resonance (NMR) as the basis of a coal thickness gauge is discussed. The EMR technique was found, by analysis and experiments, to be well suited for this application.

Rollwitz, W. L.↗
NASA NTRS1995

Electronic properties of Y-Ba-Cu-O superconductors as seen by Cu and O NMR/NQR

Nuclear Magnetic Resonance (NMR) and Nuclear Quadrupole Resonance (NQR) allow the investigation of electronic properties at the atomic level. We will report on such studies of typical members of the the Y-Ba-Cu-O family such as YBa2Cu30(6 + x) (1-2-3-(6 + x)), YBa2Cu4O8 (1-2-4) and Y2Ba4Cu7015 (2-4-7) with many examples of recent work performed in our laboratory. In particular, we will deal with Knight shift and relaxation studies of copper and oxygen. We will discuss important issues of current studies such as: (1) Existence of a common electronic spin-susceptibility in the planes (and perhaps in the chains) of 1-2-4; (2) Strong evidence for the existence of a pseudo spin-gap of the antiferromagnetic fluctuations in 1-2-4 and 2-4-7; (3) Evidence for d-wave pairing in 1-2-4; (4) Strong coupling of inequivalent Cu-O planes in 2-4-7 and possible origin for the high Tc value of this compound; and (5) The possibility to describe NMR data in the framework of a charge-excitation picture.

Brinkmann, D.↗
DOE OSTI2014

Mesoporous Co{sub 3}O{sub 4} nanostructured material synthesized by one-step soft-templating: A magnetic study

A combined magnetization and zero-field {sup 59}Co spin-echo nuclear magnetic resonance (NMR) study has been carried out on one member of a recently developed class of highly ordered mesoporous nanostructured materials, mesoporous Co{sub 3}O{sub 4} (designated UCT-8, University of Connecticut, mesoporous materials). The material was synthesized using one-step soft-templating by an inverse micelles packing approach. Characterization of UCT-8 by powder x-ray diffraction and electron microscopy reveals that the mesostructure consists of random close-packed Co{sub 3}O{sub 4} nanoparticles ≈ 12 nm in diameter. The N{sub 2} sorption isotherm for UCT-8, which is type IV with a type H1 hysteresis loop, yields a 134 m{sup 2}/g BET surface area and a 7.7 nm BJH desorption pore diameter. The effect of heat treatment on the structure is discussed. The antiferromagnetic Co{sub 3}O{sub 4} nanoparticles have a Néel temperature T{sub N} = 27 K, somewhat lower than the bulk. A fit to the Curie-Weiss law over the temperature range 75 K ≤ T ≤ 300 K yields an effective magnetic moment of μ{sub eff} = 4.36 μ{sub B} for the Co{sup 2+} ions, indicative of some orbital contribution, and a Curie-Weiss temperature Θ = −93.5 K, consistent with antiferromagnetic ordering. The inter-sublattice and intra-sublattice exchange constants for the Co{sup 2+} ions are J{sub 1}/k{sub B} = (−)4.75 K and J{sub 2}/k{sub B} = (−)0.87 K, respectively, both corresponding to antiferromagnetic coupling. The presence of uncompensated surface spins is observed below T{sub N} with shifts in the hysteresis loops, i.e., an exchange-bias effect. The {sup 59}Co NMR spectrum for UCT-8, which is attributed to Co{sup 2+} ions at the tetrahedral A sites, is asymmetrically broadened with a peak at ≈55 MHz (T = 4.2 K). Since there is cubic symmetry at the A-sites, the broadening is indicative of a magnetic field distribution due to the uncompensated surface spins. The spectrum is consistent with antiferromagnetically ordered particles that are nanometer in size and single domain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Microscopic characterization of the magnetic properties of the itinerant antiferromagnet La 2 Ni 7 by La 139 NMR/NQR measurements

In this study, 139 La nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements have been performed to investigate the magnetic properties of the itinerant magnet La 2 Ni 7 , which shows a series of antiferromagnetic (AFM) phase transitions at T N1 = 61 K, T N2 = 56 K, and T N3 = 42 K under zero magnetic field. Two distinct La NMR signals were observed due to the two crystallographically inequivalent La sites in La 2 Ni 7 (La1 and La2 in the La 2 Ni 4 and the LaNi 5 subunits of the La 2 Ni 7 unit cell, respectively). From the 139 La NQR spectrum in the AFM state below T N3 , the AFM state was revealed to be a commensurate state where Ni-ordered moments align along the crystalline c axis. Owing to the two different La sites, we were able to estimate the average values of the Ni-ordered moments (0.09 – 0.10 μB / Ni and 0.17 μB / Ni around La1 and La2, respectively) from 139 La NMR spectrum measurements in the AFM state below T N3 , suggesting a nonuniform distribution of the Ni-ordered moments in the AFM state. In contrast, a more uniform distribution of the Ni-ordered moments in the saturated paramagnetic state induced by the application of high magnetic fields is observed. The temperature dependence of the sublattice magnetization measured by the internal magnetic induction at the La2 site in the AFM state was reproduced by a local-moment model better than the self-consistent renormalization (SCR) theory for weak itinerant antiferromagnets. Given the small Ni-ordered moments in the magnetically ordered state, our results suggest that La 2 Ni 7 has characteristics of both itinerant nature and localized nature in its magnetism. With this in mind, it is noteworthy that the temperature dependence of nuclear spin-relaxation rates (1/T 1 ) in the paramagnetic state above T N1 measured at zero magnetic field can be explained qualitatively by both the SCR theory and the local-moment model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Establishing resolution-improved NMR spectroscopy in high magnetic fields with unknown spatiotemporal variations

A half-century quest for higher magnetic fields has been an integral part of the progress undergone in the Nuclear Magnetic Resonance (NMR) study of materials’ structure and dynamics. Because 2D NMR relies on systematic changes in coherences’ phases as a function of an encoding time varied over a series of independent experiments, it generally cannot be applied in temporally unstable fields. This precludes most NMR methods from being used to characterize samples situated in hybrid or resistive magnets that are capable of achieving extremely high magnetic field strength. Recently, “ultrafast” NMR has been developed into an effective and widely applicable methodology enabling the acquisition of a multidimensional NMR spectrum in a single scan; it can therefore be used to partially mitigate the effects of temporally varying magnetic fields. Nevertheless, the strong interference of fluctuating fields with the spatial encoding of ultrafast NMR still severely restricts measurement sensitivity and resolution. Here, we introduce a strategy for obtaining high resolution NMR spectra that exploits the immunity of intermolecular zero-quantum coherences (iZQCs) to field instabilities and inhomogeneities. The spatial encoding of iZQCs is combined with a J-modulated detection scheme that removes the influence of arbitrary field inhomogeneities during acquisition. This new method can acquire high-resolution one-dimensional NMR spectra in large inhomogeneous and fluctuating fields, and it is tested with fields experimentally modeled to mimic those of resistive and resistive-superconducting hybrid magnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1966

Solid state physics

Solid state physics research on nuclear magnetic resonance

SOLID STATE PHYSICS↗
DOE OSTI2016

Magnetic-field-induced changes in superparamagnetic cluster dynamics in the martensitic phase of Ni 43 Co 7 Mn 40 Sn 10

The off-stoichiometric Heusler alloys, such as Ni 50 Mn 25+y X 25-y (X = Sn, In, Ga, etc.), have been extensively investigated using a variety of experimental techniques to probe their interesting and potentially useful magnetic properties. Recent 55 Mn nuclear magnetic resonance (NMR) experiments, carried out largely in zero field (ZF) and making use of the large internal hyperfine field at the nuclear sites, have demonstrated the power of this approach in determining the ground state magnetic characteristics of these materials. In particular, the results reveal that distinct nanoscale ferromagnetic and antiferromagnetic phases coexist. A key parameter used in interpreting the NMR data is the transverse relaxation time T 2 which, inter alia , determines the NMR blocking temperature T$N\atop{B}$ MR of magnetic regions. The present experiments on a polycrystalline sample of a specific illustrative alloy, Ni 43 Co 7 Mn 40 Sn 10 , which has received considerable attention, show that the application of relatively small external fields, comparable to or greater than the local anisotropy field in the ferromagnetic cluster regions, produces dramatic changes in T 2 and hence T$N\atop{B}$ MR . The experimental findings are discussed using an extended version of a recently proposed nanocluster model for superparamagnetic systems. It is thus demonstrated that the field and temperature induced changes in T 2 provide a significant test of the model and lead to a notable advance in applying the NMR technique to the investigation of the magnetic properties of this type of alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Why Are 5-Thioglycopyranosyl Donors More Axially Selective than their Glycopyranosyl Counterparts? A Low and Variable Temperature NMR Spectroscopy and Computational Study

5-Thioglycopyranosyl donors differ in reactivity and selectivity from simple glycopyranosyl donors. An extensive study has been conducted on the nature and stability of the reactive intermediates generated on the activation of per-O-acetyl and per-O-methyl 5-thioglucopyranosyl donors and the corresponding glucopyranosyl donors. Variable temperature nuclear magnetic resonance (NMR) studies with per-O-methylated or per-O-acetyl glycosyl sulfoxides and trichloroacetimidates on activation with trifluoromethanesulfonic anhydride or trimethylsilyl triflate are reported. These show that following initial adduct formation with the promoter conversion of the 5-thioglucopyranosyl donors to the 5-thioglucopyranosyl triflates requires higher temperatures than that of the glucopyranosyl donors to the glucopyranosyl triflates. It is demonstrated that neighboring group participation is a less important phenomenon for the peracetylated thioglucosyl donors than for the peracetylated glucosyl donors. A simple thiocarbenium ion was generated by protonation of 2,3-dihydro-4H-thiopyran at low temperature and characterized by NMR spectroscopy. However, the corresponding 5-thioglucopyranosyl thenium ions were not observed in any of the NMR studies of the 5-thiopyranosyl donors: the electron-withdrawing C–O bonds around the thiopyranoside core discourage thiocarbenium ion formation, just as they discourage oxocarbenium ion formation. Density functional theory (DFT) calculations reveal the tetrahydrothiopyranyl thiocarbenium ion to be approximately 2.5 kcal/mol lower in energy than the corresponding tetrahydropyranyl oxocarbenium ion relative to the corresponding covalent triflates. However, the computations reveal a 5.8 kcal/mol activation barrier for conversion of the tetrahydrothiopyranyl triflate to the thiocarbenium ion, while formation of the oxocarbenium ion–triflate ion pair from tetrahydropyranyl triflate requires only 2.6 kcal·mol –1 . Overall, the greater axial selectivity of 5-thioglycopyranosyl donors compared to analogous glycopyranosyl donors derives from (i) the lower kinetic reactivity necessitating higher reaction temperatures, (ii) the greater stability of the thiocarbenium ion over the oxocarbenium ion facilitating equilibration under thermodynamic conditions, (iii) the greater magnitude of the anomeric effect in the 5-thiosugars, and (iv) decreased neighboring group participation in the per-esterified 5-thiosugars.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

NMR Measurements for Solid Polarized Targets at Jefferson Lab

Jefferson Lab's solid polarized targets rely on Nuclear Magnetic Resonance techniques to measure the enhanced polarization provided under Dynamic Nuclear Polarization. Upcoming polarized target experiments in JLab's Hall B present challenging conditions which would benefit from improvements to traditional NMR techniques. For decades, JLab has utilized Liverpool Q Meters for NMR measurements, but these are aging and no longer produced. The polarized target group at Bochum has successfully produced replacement Q Meters with modern components, and we are following their example, exploring new designs for both an analog and a digital Q Meter system. Unlike recent experiments in Halls A and C, the new Hall B target will require external NMR coils, resulting in a weaker signal. In addition, two separate target cells will be utilized, each held at different magnetic fields, allowing them to be polarized in opposing directions, but complicating the NMR measurement. We present the challenges presented by the new Hall B target, lay out plans for improvements to our NMR system, and show results of initial tests of our designs.

Maxwell, James↗