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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Confinement, reduced entanglement, and spin-glass order in a random quantum spin-ice model

In this work, we study an effective spin model derived perturbatively from a random transverse-field Ising model on the pyrochlore lattice. The model consists of spin configurations on the pyrochlore lattice, restricted to the spin-ice subspace, with spins interacting with random Ising exchange couplings as well as ring exchanges along the hexagons of the lattice. This model is studied by exact diagonalization up to N=64 site systems. Furthermore, we calculate spin-glass correlation functions and local entanglement entropy S T between spins in a single tetrahedron and the rest of the system. We find that the model undergoes two phase transitions. At weak randomness the model is in a quantum spin-ice phase where S T =ln 6. Increasing randomness, at low transverse fields, first leads to a frozen phase, with long-range spin-glass order and S T =ln 2 corresponding to the Cat states associated with Ising order. Further increase in randomness leads to a random resonating-hexagon phase with a frozen backbone of spins and a broad distribution of entanglement entropies. The implications of these studies for non-Kramers rare-earth pyrochlores are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei

We present coupled cluster calculations of NMR shielding constants of aluminum, gallium, and indium in water-ion clusters. In addition, relativistic and dynamical corrections and the influence of the second solvation shell are evaluated. The final NMR shielding constants define new absolute shielding scales, 600.0 ± 4.1 ppm, 2044.4 ± 31.4 ppm, and 4507.7 ± 63.7 ppm for aluminum, gallium, and indium, respectively. The nuclear magnetic dipole moments for {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In isotopes are corrected by combining the computed shielding constants with experimental NMR frequencies. The absolute magnitude of the correction increases along the series and for indium isotopes it reaches approximately −8.0 × 10{sup −3} of the nuclear magneton.

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

Increased Crystal Field Drives Intermediate Coupling and Minimizes Decoherence in Tetravalent Praseodymium Qubits

Crystal field (CF) control of rare-earth (RE) ions has been employed to minimize decoherence in qubits and to enhance the effective barrier of single-molecule magnets. The CF approach has been focused on the effects of symmetry on dynamic magnetic properties. Herein, the magnitude of the CF is increased via control of the RE oxidation state. The enhanced 4f metal-ligand covalency in Pr 4+ gives rise to CF energy scales that compete with the spin-orbit coupling of Pr 4+ and thereby shifts the paradigm from the ionic ζ SOC >> V CF limit, used to describe trivalent RE-ion, to an intermediate coupling (IC) regime. We examine Pr 4+ -doped perovskite oxide lattices (BaSnO 3 and BaZrO 3 ). These systems are defined by IC which quenches orbital angular momentum. Therefore, the single-ion spin-orbit coupled states in Pr 4+ can be chemically tuned. We demonstrate a relatively large hyperfine interaction of A iso = 1800 MHz for Pr 4+ , coherent manipulation of the spin with Q M = 2Ω R $T$ m reaching up to ~400 for 0.1Pr:BSO at $T$ = 5 K, and significant improvement of the temperature at which $T$ m is limited by $T$ 1 ($T$* = 60 K) compared to other RE ion qubits.

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

Role of Intradomain Heterogeneity on Ion and Polymer Dynamics in Block Polymer Electrolytes: Investigating Interfacial Mobility and Ion-Specific Dynamics and Transport

Block polymers show promise as solid-state battery electrolytes due to the optimization of conductive and mechanical properties enabled via tuning of block chemistry and length. We investigate a polystyrene-block-poly(oligo-oxyethylene methacrylate) (PS-b-POEM) electrolyte doped with various lithium salts to investigate the role of molecular structure on ion transport properties and on local ion dynamics and associations. Anion charge becomes more delocalized with increasing size, reducing the coupling between salt ions while increasing coupling between ion and polymer chain motions and creating a more mobile overall environment. We observe support for this ion-polymer coupling via 1 H, 7 Li and 19 F NMR spectroscopy, from which we obtain ion-specific mobility transition temperatures that differ from the polymer glass transition temperature. We also note faster transport and weaker local energetic interactions with anion size using temperature-dependent NMR diffusometry. 1 H NMR spectroscopy further elucidates polymer chain dynamics and enables quantification of the temperature-dependent fraction of the conducting block that is immobile near the PS-POEM domain interface. As a result, NMR thus represents a species-specific and timescale-specific platform to quantify phase and interface behavior, and to correlate ion-specific transport with polymer chain dynamics.

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

Photoinduced Magnetic Exchange-Jump Promotes Ground State Biradical Electron Spin Polarization

Photoinduced electron spin polarization (ESP) is reported in the electronic ground states of three Pt(II) complexes that are comprised of two S = ½ nitronyl nitroxide (NN) radicals attached through different length para-phenylethynyl bridges to the 3,6 positions of a catecholate (CAT, donor) and 4,4’-di-tert-butyl-2,2’-bipyridine (bpy, acceptor). Complexes 1-3 have from 17 to 41 bonds separating NN radicals, and display cw-EPR spectra consistent with |J NN-NN | >> |a N |, |J NN-NN | ≥ |a N |, and |J NN-NN | < |a N |, respectively, where J NN-NN is the magnetic exchange coupling between NN radicals in the electronic ground state, and a N is the isotropic 14 N hyperfine coupling constant. Light-induced transient EPR spectra characterized as enhanced ground-state absorption were observed for all three complexes using 532 nm pulsed laser excitation into the ligand-to-ligand charge transfer (LL’CT) band of the (CAT)Pt(bpy) chromophore. The magnitude of the observed ESP increases in the order 1 < 2 < 3 and is inversely correlated with the magnitude of ground-state J NN-NN . In addition to the experimental observation net absorptive polarization in 1-3, light excitation also produces multiplet polarization in 2. Since the weak dipolar coupling leads to strong spectral overlap of the absorptive and emissive components, the multiplet polarization is not observed in 1 and 3 and is very weak in 2. Here, the ability to spin polarize multiple radical spins with a single photon is anticipated to advance new photoinduced multi qubit/qudit ESP protocols for quantum information science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Phenomenology of {sup 63}Cu Nuclear Relaxation in Cuprate Superconductors

Nuclear relaxation is an important thermodynamic probe of electronic excitations, in particular in conducting and superconducting systems. Here, an empirical phenomenology based on all available literature data for planar Cu in hole-doped cuprates is developed. It is found that most of the seemingly different relaxation rates among the systems are due to a temperature-independent anisotropy that affects mostly measured 1/T{sub 1∥}, the rate with an external magnetic field along the crystal c-axis, while 1/T{sub 1⊥} is largely independent on doping and material above the critical temperature of superconductivity (T{sub c}). This includes very strongly overdoped systems that show Fermi liquid behavior and obey the Korringa law. Below T{sub c}, the relaxation rates are similar, as well, if plotted against the reduced temperature T/T{sub c}. Thus, planar Cu nuclear relaxation is governed by a simple, dominant mechanism that couples the nuclei with varying anisotropy to a rather ubiquitous bath of electronic excitations that appear Fermi liquid-like irrespective of doping and family. In particular, there is no significant enhancement of the relaxation due to electronic spin fluctuations, different from earlier conclusions. Only the La{sub 2−x}Sr{sub x}CuO{sub 4} family appears to be an outlier as additional relaxation is present; however, the anisotropy remains temperature independent. Also systems with very low doping levels, for which there is a lack of data, may behave differently.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

O(+)-O collision frequency in high-speed flows

Throughout much of the terrestrial thermosphere and ionosphere, the motions of the neutral and ionized constituents are closely coupled and relative velocities are small, of the order of 100 m/s or less. This is particularly true at midlatitudes to low latitudes where typical velocities in the neutral gas due to tidal forcing are only 20-50 m/s. However, the solar wind-magnetosphere interaction drives a large-scale convection pattern in the polar ionosphere. When the rapid adjustment of the plasma to changes in the solar wind is combined with the slower response of the more massive neutral gas, large relative velocities on the order of 1 km/s can exist for substantial lengths of time. This will be more common during periods of high geomagnetic activity, as a result of the greater number of magnetic substorms and other particle precipitation events. When a significant relative velocity is present, the calculation of interaction parameters of the two gases passing through each other, such as collision frequency, must include that velocity. These effects are usually neglected when interpreting wind and ion drift observations. We show how the collision frequency is affected by a directed velocity between any two gases interacting with a power law or exponential potential energy curved. The directed velocity increases the collision frequency at all temperatures for most ion-neutral interactions. For certain power law potentials, such as the charge quadrupole, the collision frequency is decreased. We present an analytic solution for the high-speed collision integral using the resonance charge exchange cross section.

Pesnell, William Dean↗
DOE OSTI2021

Adiabatic quantum decoherence in many non-interacting subsystems induced by the coupling with a common boson bath

Highlights: • System–environment quantum correlation: a main solid state NMR decoherence channel. • Non-separable system–environment model yields realistic spin decoherence rates. • New open quantum system approach explains irreversible decay of refocused NMR echoes. • Adiabatic quantum decoherence is inherently irreversible and eigen-selective. This work addresses adiabatic quantum decoherence of many-body spin systems coupled with a boson field in the framework of open quantum systems theory. We generalize the traditional spin-boson model by considering a system–environment interaction Hamiltonian that represents a partition of non-interacting subsystems and highlights the collective correlation that appears exclusively due to the coupling with a common environment. Remarkably, this simple, exactly solvable model encompasses relevant aspects of a many-body open quantum system and features the subtle quantum effects that arise when the size scales up to a macroscopic level. We derive an analytical expression for the time dependence of the density matrix elements (in the preferred basis) without assuming coarse-graining. The resulting decoherence function is eigen-selective and is a complex exponential whose exponent has a real part that introduces a decay similar to that in the spin-boson model. On the contrary, the imaginary part depends on the quantum numbers and geometry of the whole partition and does not reflect the system temperature. Motivated by decoherence in solid-state NMR, and in search of realistic numerical estimations, we apply the theoretical results to a partition of dipole-coupled spin pairs in contact with a common phonon bath, using typical parameters of hydrated salts. The proposal allows estimating the decoherence time scale in terms of the system physical constants: sound velocity and eigenvalue distribution width. As a significant novelty, the decoherence function phase depends on the eigenvalue distribution throughout the sample. It plays the leading role, overshadowing the mechanism associated with the bath thermal state. Finally, we apply the formalism to describe decoherence in the “magic echo” NMR reversal experiment. We find that the system–environment correlation explains the origin of irreversibility, and both the decoherence rate value and its dependence on the dipolar frequency, are remarkably similar to the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Semiconducting Conjugated Radical Polymer: Ambipolar Redox Activity and Faraday Effect

Investigations of magnetism in electronically coupled polyradicals have largely focused on applications in photonic and magnetic devices, wherein radical polymers were found to possess molecularly tunable and cooperative magnetic properties. Radical polymers with nonconjugated insulating backbones have been intensively investigated previously; however the integration of radical species into conducting polymer backbones is at an early stage. We report herein 1,3-bisdiphenylene-2-phenylallyl (BDPA)-based conjugated radical polymers that display ambipolar redox activities and conductivities. Moreover, these radical polymers were demonstrated to be promising magneto-optic (MO) materials with Faraday rotations wherein the sign is modulated by the radical character and display absolute Verdet constants up to (2.80 ± 0.84) × 10 4 deg T –1 m –1 at 532 nm. These values rival the performance of the present-day commercial inorganic MO materials (e.g., terbium gallium garnet, V = –1.0 × 10 4 deg T –1 m –1 at 532 nm). Lastly, the structure property studies detailed herein reveal the promise of multifunctional conjugated radical polymers as responsive MO materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

TH-A-BRF-09: Integration of High-Resolution MRSI Into Glioblastoma Treatment Planning

Purpose: Identification of a metabolite signature that shows significant tumor cell infiltration into normal brain in regions that do not appear abnormal on standard MRI scans would be extremely useful for radiation oncologists to choose optimal regions of brain to treat, and to quantify response beyond the MacDonald criteria. We report on integration of high-resolution magnetic resonance spectroscopic imaging (HR-MRSI) with radiation dose escalation treatment planning to define and target regions at high risk for recurrence. Methods: We propose to supplement standard MRI with a special technique performed on an MRI scanner to measure the metabolite levels within defined volumes. Metabolite imaging was acquired using an advanced MRSI technique combining 3D echo-planar spectroscopic imaging (EPSI) with parallel acquisition (GRAPPA) using a multichannel head coil that allows acquisition of whole brain metabolite maps with 108 μl resolution in 12 minutes implemented on a 3T MR scanner. Elevation in the ratio of two metabolites, choline (Cho, elevated in proliferating high-grade gliomas) and N-acetyl aspartate (NAA, a normal neuronal metabolite), was used to image infiltrating high-grade glioma cells in vivo. Results: The metabolite images were co-registered with standard contrast-enhanced T1-weighted MR images using in-house registration software and imported into the treatment-planning system. Regions with tumor infiltration are identified on the metabolic images and used to create adaptive IMRT plans that deliver a standard dose of 60 Gy to the standard target volume and an escalated dose of 75 Gy (or higher) to the most suspicious regions, identified as areas with elevated Cho/NAA ratio. Conclusion: We have implemented a state-of-the-art HR-MRSI technology that can generate metabolite maps of the entire brain in a clinically acceptable scan time, coupled with introduction of an imaging co-registration/ analysis program that combines MRSI data with standard imaging studies in a clinically useful fashion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Two-dimensional heteronuclear single quantum coherence (HSQC) NMR spectra of lignin isolated from field grown transgenic poplar

Here we present a curated dataset of a series of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from a field grown transgenic poplar engineered with a monolignol 4-O-methyltransferase (MOMT4). The poplar was collected from a 2-year-old rotation trees within a three-year field trial experiment. The poplar was Soxhlet-extracted with toluene/ethanol and the extractives-free poplar was then ball-milled in a Retsch PM100 planetary ball mill using a porcelain jar with ceramic balls at 600 rpm for 2 h (in 5 min on and 5 min off cycles to avoid excessive sample heating). The ball-milled materials were then subjected to enzymatic hydrolysis for 48 h followed by centrifugation and washing with deionized water. The solid residue was extracted twice with 96:4 (v/v) 1,4-dioxane/water mixture at room temperature overnight. The extracts were combined, rotary evaporated, and freeze-dried to recover the lignin. The dry lignin samples were dissolved in deuterated dimethyl sulfoxide for NMR experiments. 13C–1H HSQC experiments were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus using a standard Bruker pulse sequence (hsqcetgpsisp2.2) on a Prodigy platform cryoprobe. The NMR spectra were acquired under the following acquisition conditions: 220 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 1024 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. All the data was processed using the Bruker’s TopSpin 3.6 software. The NMR spectra provides structural characteristics information about lignin in field grown transgenic MOMT4 poplar. Additional meta data is embedded in the raw spectra figures.

Lignin structure, HSQC, poplar, field trial, MOMT4↗
DOE OSTI2020

The influence of phonon softening on the superconducting critical temperature of Sn nanostructures

Abstract The increase in superconducting transition temperature (T C ) of Sn nanostructures in comparison to bulk, was studied. Changes in the phonon density of states (PDOS) of the weakly coupled superconductor Sn were analyzed and correlated with the increase in T C measured by magnetometry. The PDOS of all nanostructured samples shows a slightly increased number of low-energy phonon modes and a strong decrease in the number of high-energy phonon modes in comparison to the bulk Sn PDOS. The phonon densities of states, which were determined previously using nuclear resonant inelastic X-ray scattering, were used to calculate the superconducting transition temperature using the Allen-Dynes-McMillan (ADMM) formalism. Both the calculated as well as the experimentally determined values of T C show an increase compared to the bulk superconducting transition temperature. The good agreement between these values indicates that phonon softening has a major influence on the superconducting transition temperature of Sn nanostructures. The influence of electron confinement effects appears to be minor in these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Symmetry-mediated quantum coherence of W 5+ spins in an oxygen-deficient double perovskite

Elucidating the factors limiting quantum coherence in real materials is essential to the development of quantum technologies. Here we report a strategic approach to determine the effect of lattice dynamics on spin coherence lifetimes using oxygen deficient double perovskites as host materials. In addition to obtaining millisecond T 1 spin-lattice lifetimes at T ~ 10 K, measurable quantum superpositions were observed up to room temperature. We determine that T 2 enhancement in Sr 2 CaWO 6-δ over previously studied Ba 2 CaWO 6-δ is caused by a dynamically-driven increase in effective site symmetry around the dominant paramagnetic site, assigned as W 5+ via electron paramagnetic resonance spectroscopy. Further, a combination of experimental and computational techniques enabled quantification of the relative strength of spin-phonon coupling of each phonon mode. This analysis demonstrates the effect of thermodynamics and site symmetry on the spin lifetimes of W 5+ paramagnetic defects, an important step in the process of reducing decoherence to produce longer-lived qubits.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magnon-magnon coupling in an all-oxide insulator garnet Y 3 ⁢Fe 5 ⁢O 12 /Tm 3 ⁢Fe 5⁢ O 12 heterostructure

Hybrid magnonic systems have recently attracted significant attention due to their intriguing physics and potential applications in coherent information processing. In this regard, we have investigated magnon-magnon coupling in the all-oxide insulator garnet Y 3⁢ Fe 5⁢ O 12 (YIG)/Tm 3 ⁢Fe 5 ⁢O 12 (TmIG) heterostructure. The presence of an avoided mode crossing region between the ferromagnetic resonance modes of YIG and TmIG indicates interfacial exchange coupling. This all-insulator system enables interfacial coupling via magnon-magnon interactions. The mode crossing occurs at 𝑓 𝑐 = 6.88 GHz, corresponding to the minimal resonance separation between the two hybrid modes. The coupling strength is determined to be 78 MHz (or 2.8 mT), providing clear evidence of magnon-magnon coupling between the two Kittel modes in the YIG/TmIG insulator system at 200 K. As a result, these findings pave the way for engineering magnonic band structures, tunable coherent magnonic interactions, and nonreciprocal spin transport, which are crucial for advancing ultralow-power magnonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coupling of conformational transitions in the N-terminal domain of the 51-kDa FK506-binding protein (FKBP51) near its site of interaction with the steroid receptor proteins

Interchanging Leu-119 for Pro-119 at the tip of the β 4 -β 5 loop in the first FK506 binding domain (FK1) of the FKBP51 and FKBP52 proteins, respectively, has been reported to largely reverse the inhibitory (FKBP51) or stimulatory (FKBP52) effects of these co-chaperones on the transcriptional activity of glucocorticoid and androgen receptor-protein complexes. Previous NMR relaxation studies have identified exchange line broadening, indicative of submillisecond conformational motion, throughout the β 4 -β 5 loop in the FK1 domain of FKBP51, which are suppressed by the FKBP52-like L119P substitution. This substitution also attenuates exchange line broadening in the underlying β 2 and β 3a strands that is centered near a bifurcated main chain hydrogen bond interaction between these two strands. The present study demonstrates that these exchange line broadening effects arise from two distinct coupled conformational transitions, and the transition within the β 2 and β 3a strands samples a transient conformation that resembles the crystal structures of the selectively inhibited FK1 domain of FKBP51 recently reported. Although the crystal structures for their series of inhibitors were interpreted as evidence for an induced fit mechanism of association, the presence of a similar conformation being significantly populated in the unliganded FKBP51 domain is more consistent with a conformational selection binding process. As a result, the contrastingly reduced conformational plasticity of the corresponding FK1 domain of FKBP52 is consistent with the current model in which FKBP51 binds to both the apo- and hormone-bound forms of the steroid receptor to modulate its affinity for ligand, whereas FKBP52 binds selectively to the latter state.

36 MATERIALS SCIENCE↗
NASA NTRS2022

Electron Heat Fluxes Generated by Intense Whistler Waves at the Upper Ionospheric Altitudes

Magnetospheric whistler waves, chorus and hiss, can't provide the resonance heating of the core electron plasma population. However, these whistler-mode branches, can implicitly participate in the heating processes of the core plasma thermal electron population by triggering the electron precipitation over a broad energy range from the magnetosphere and subsequent atmospheric ionization processes leading to the production of superthermal electron population. These superthermal electrons play a large role in the magnetosphere-ionosphere-atmosphere energy interplay with participation of both magnetically conjugate hemispheres, and their Coulomb interaction with background magnetospheric thermal electrons. Using strong hiss and chorus wave events measured by the Van Allen Probes and SuperThermal Electron Transport code, we evaluate the formation of electron heat fluxes at the upper ionospheric altitudes and discuss their consequences on the formation of electron temperature. It is found that chorus and hiss waves that initiate the precipitation of magnetospheric electrons with energies below 30 keV and the follow-up production of secondary electrons play an important role in the energy balance of ionosphere-magnetosphere system.

Magnetospheric whistler waves as an implicit sourc↗
DOE OSTI2024

Heteronuclear single quantum coherence (HSQC) NMR spectra of lignin isolated from switchgrass residues after fermentation with milling

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from a herbaceous energy crop (Panicum virgatum L.). The lowland variant “Timber” switchgrass from Ernst seeds was used. The switchgrass was knife milled and passed through a 2 mm sieve prior to consolidated bioprocessing (CBP) process. Switchgrass was suspended in Milli-Q water and autoclaved for 90 min on liquid cycles. The residues after autoclaving were then subjected to CBP using coculture of Clostridium thermocellum (C. thermocellum DSM 1313 (LL1004)) and Thermoanaerobacterium thermosaccarolyticum ( T. thermosaccharolyticum HG-8 ATCC 31960 (LL1244)). Once-fermented and twice-fermented (FF) switchgrass were subjected to ball and disc milling in bioreactors at 55 °C and 60, 48 grams/L solids loadings for primary and secondary fermentation respectively. When fermentations were completed, the residual solids were rinsed with milli-Q water. Lignin was isolated from the pretreated residues after ball-milling in a porcelain jar with ceramic balls via Retsch PM 200 at 600 rpm for 2 h followed by enzymatic hydrolysis in acetate buffer (pH 4.8, 50 °C) for 48 h. The dry lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and characterized using 13C–1H HSQC in a Bruker Avance III HD 500-MHz NMR spectrometer. A standard Bruker pulse sequence (hsqcetgpsisp.2) was used on a Prodigy platform cryoprobe. The spectra were acquired with the following acquisition conditions: 230 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 2048 data points, a 90° pulse, with a C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin 3.6 software.

Lignin, HSQC, Switchgrass, CBP , Ball mill, Disc m↗
DOE OSTI2024

HSQC spectra of lignin isolated from poplar stems

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from stems of genetically engineered poplar through auxin signaling gene modification. The plants were grown in greenhouse with temperatures between 21 and 23 °C. Plants were harvested and the aboveground stems were cut off an approximately five-inch-long segment from the bottom end of the plant stem, debarked and air-dried for three weeks. The dried stem samples were Wiley milled (mesh size 20), Soxhlet-extracted with toluene/ethanol for 24 h to remove extractives. The extracted biomass was ball-milled in a Retsch PM100 planetary ball mill using a porcelain jar with ceramic balls at 600 rpm for 2 h (in 5 min on and 5 min off cycles to avoid excessive sample heating). The ball-milled materials were then subjected to enzymatic hydrolysis for 48 h followed by centrifugation and washing with deionized water. The solid residue was freeze-dried to recover the lignin. The dry stem lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and transferred into a 5 mm tube. 13C–1H HSQC experiments were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus using a standard Bruker pulse sequence on a Prodigy platform cryoprobe. The NMR spectra were acquired under the following acquisition conditions: 230 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 2048 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin 3.6 software. Additional meta data is embedded in the raw spectra figures.

HSQC, lignin, poplar, stems, CBI↗