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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

A Dose Escalation and Pharmacodynamic Study of Triapine and Radiation in Patients With Locally Advanced Pancreas Cancer

Purpose: Triapine, a novel inhibitor of the M2 subunit of ribonucleotide reductase (RR), is a potent radiosensitizer. This phase 1 study, sponsored by the National Cancer Institute Cancer Therapy Evaluation Program, assessed the safety and tolerability of triapine in combination with radiation (RT) in patients with locally advanced pancreas cancer (LAPCA). Methods and Materials: We evaluated 3 dosage levels of triapine (24 mg/m{sup 2}, 48 mg/m{sup 2}, 72 mg/m{sup 2}) administered with 50.4 Gy of RT in 28 fractions. Patients with LAPCA received triapine thrice weekly, every other week during the course of RT. Dose-limiting toxicity (DLT) was assessed during RT and for 4 weeks after its completion. Dynamic contrast-enhanced magnetic resonance imaging and serum RR levels were evaluated as potential predictors for early response. Results: Twelve patients were treated. Four patients (1 nonevaluable) were enrolled at dosage level 1 (DL1), 3 patients at DL2, and 5 patients (2 nonevaluable) at DL3. No DLTs were observed, and the maximum tolerated dose was not reached. Two patients (17%) achieved partial response, and 6 patients (50%) had stable disease. One patient underwent R0 resection after therapy. Ninety-two percent of patients (100% at DL3) experienced freedom from local tumor progression. In 75% of patients who eventually experienced progression, metastases developed without local progression. RR levels did not seem to predict outcome. In 4 patients with available data, dynamic contrast-enhanced magnetic resonance imaging may predict early response or resistance to therapy. Conclusion: The combination of triapine at 72 mg/m{sup 2} 3 times weekly every other week and standard RT is tolerable with interesting activity in patients with LAPCA.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Enhanced magnetic flux density mapping using coherent steady state equilibrium signal in MREIT

Measuring the z-component of magnetic flux density B = (B{sub x}, B{sub y}, B{sub z}) induced by transversally injected current, magnetic resonance electrical impedance tomography (MREIT) aims to visualize electrical property (current density and/or conductivity distribution) in a three-dimensional imaging object. For practical implementations of MREIT technique, it is critical to reduce injection of current pulse within safety requirements. With the goal of minimizing the noise level in measured B{sub z} data, we propose a new method to enhance the measure B{sub z} data using steady-state coherent gradient multi-echo (SSC-GME) MR pulse sequence combining with injection current nonlinear encoding (ICNE) method in MREIT, where the ICNE technique injects current during a readout gradient to maximize the signal intensity of phase signal including B{sub z}. The total phase offset in SSC-GME includes additional magnetic flux density due to the injected current, which is different from the phase signal for the conventional spoiled MR pulse sequence. We decompose the magnetization precession phase from the total phase offset including B{sub z} and optimize B{sub z} data using the steady-state equilibrium signal. Results from a real phantom experiment including different kinds of anomalies demonstrated that the proposed method enhanced B{sub z} comparing to a conventional spoiled pulse sequence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite

Aluminum hydroxide (Al(OH)3, gibbsite) dissolution and precipitation processes in alkaline environments play a commanding role in aluminum refining and nuclear waste processing, yet mechanistic aspects underlying sluggish kinetics during crystallization have remained obscured due to a lack of in situ probes capable of isolating incipient ion pairs. At a molecular level Al is cycling between tetrahedral (Td) coordination in solution to octahedral (Oh) in the solid. We explored dissolution of Al(OH)3 that prepared variably saturated aluminate (Al(OH)4 -)-containing solutions under alkaline conditions (pH > 13) with in-situ 27Al magic angle spinning (MAS)-nuclear magnetic resonance (NMR) spectroscopy, and interrogated the results with ab initio molecular dynamics (AIMD) simulations complemented with chemical shift calculations based on high level theory. The collective results highlight the overall stability of the solvation structure for Td Al in the Al(OH)4 - oxyanion as a function of both temperature and Al concentration. The observed chemical shift did not change significantly even when the Al concentration in solution became supersaturated upon cooling and limited precipitation of the octahedral Al(OH)3 phase occurred. However, subtle changes in Al(OH)4 - speciation correlated with the dissolution/precipitation reaction were found. AIMDinformed chemical shift calculations indicate that measurable perturbations should begin when the Al(OH)4 -?Na+ distance is less than 6 Å, increasing dramatically at shorter distances, coinciding with appreciable changes to the electrostatic interaction and reorganization of the Al(OH)4 - solvation shell. The integrated findings thus suggest that, at conditions incipient to and concurrent with gibbsite crystallization, nominally expected contact ion pairs are insignificant and instead medium-range (4 – 6 Å) solvent-separated Al(OH)4 -?Na+ pairs predominate. Moreover, the fact that these medium-range interactions bear directly on resulting gibbsite characteristics was demonstrated by detailed microscopic and X-ray diffraction analysis, and by progressive changes in the FWHM of the Oh resonance, as measured by in-situ NMR. Sluggish gibbsite crystallization may arise from the activation energy associated with disrupting this robust medium-range ion pair interaction.

Graham, Trenton R.↗
DOE OSTI2024

Global brain activity and its coupling with cerebrospinal fluid flow is related to tau pathology

Abstract INTRODUCTION Factors responsible for the deposition of pathological tau in the brain are incompletely understood. This study links macroscale tau deposition in the human brain to cerebrospinal fluid (CSF) flow dynamics using resting‐state functional magnetic resonance imaging (rsfMRI). METHODS Low‐frequency (< 0.1 Hz) resting‐state global brain activity is coupled with CSF flow and potentially reflects CSF dynamics‐related clearance. We examined the correlation between rsfMRI measures of CSF inflow and global activity (gBOLD–CSF coupling) as a predictor, interacting with amyloid beta (Aβ), of tau and cortical thickness (dependent variables) across Alzheimer's Disease Neuroimaging Initiative (ADNI) participants from cognitively unimpaired through mild cognitive impairment (MCI) and Alzheimer's disease (AD). RESULTS Tau deposition in Aβ+ participants, accompanied by cortical thinning and cognitive decline, is associated with decreased gBOLD–CSF coupling. Tau mediates the relationship between coupling and thickness. DISCUSSION Findings suggest that resting‐state global brain activity and CSF movements comodulate Alzheimer's tau deposition, presumably related to CSF clearance. Highlights A non‐invasive functional magnetic resonance imaging (fMRI) assessment of a CSF clearance‐related process is carried out. Global brain activity is coupled with CSF inflow in human fMRI during resting state. Global fMRI–CSF coupling is correlated with tau in Alzheimer's disease (AD). This coupling measure is also associated with cortical thickness, mediated by tau.

Neurosciences & Neurology↗
DOE OSTI2011

A multidimensional pseudospectral method for optimal control of quantum ensembles

In our previous work, we have shown that the pseudospectral method is an effective and flexible computation scheme for deriving pulses for optimal control of quantum systems. In practice, however, quantum systems often exhibit variation in the parameters that characterize the system dynamics. This leads us to consider the control of an ensemble (or continuum) of quantum systems indexed by the system parameters that show variation. We cast the design of pulses as an optimal ensemble control problem and demonstrate a multidimensional pseudospectral method with several challenging examples of both closed and open quantum systems from nuclear magnetic resonance spectroscopy in liquid. We give particular attention to the ability to derive experimentally viable pulses of minimum energy or duration.

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

The Relationship between the Relative Solvating Power of Electrolytes and Shuttling Effect of Lithium Polysulfides in Lithium-Sulfur Batteries

Relative solvating power, that is, the ratio of the coordination ratios between a solvent and the reference solvent, was used to probe the quantitative structure–activity relationship of electrolyte solvents and the lithium polysulfide (LiPS) dissolution in lithium–sulfur batteries. Internally referenced diffusion-ordered nuclear magnetic resonance spectroscopy (IR-DOSY) was used to determine the diffusion coefficient and coordination ratio, from which the relative solvating power can be easily measured. The higher the relative solvating power of an ethereal solvent, the more severe will be the LiPS dissolution and the lower the coulombic efficiency of the lithium–sulfur battery. A linear relationship was established between the logarithm of relative solvating power of a solvent and the degree of LiPS dissolution, rendering relative solvating power an important parameter in choosing the electrolyte solvent for lithium–sulfur batteries.

Su, Chi-Cheung↗
DOE OSTI2013

Occurrence of Breast Cancer After Chest Wall Irradiation for Pediatric Cancer, as Detected by a Multimodal Screening Program

Purpose: To assess the occurrence of breast cancer (BC) after exposure to ionizing radiation for pediatric cancer, by means of a multimodal screening program. Patients and Methods: We identified 86 patients who had received chest wall radiation therapy for pediatric cancer. Clinical breast examination (CBE), ultrasound (US), and mammography (MX) were performed yearly. Magnetic resonance imaging (MRI) was added as of October 2007. We calculated the risk of developing BC by radiation therapy dose, patient age, and menarche before or after primary treatment. Results: Eleven women developed a BC from July 2002-February 2010. The sensitivity of the screening methods was 36% for CBE, 73% for MX, 55% for US, and 100% for MRI; the specificity was 91%, 99%, 95%, and 80% for CBE, MX, US, and MRI, respectively. The annual BC detection rate was 2.9%. The median age at BC diagnosis was 33 years. Although age had no influence, menarche before as opposed to after radiation therapy correlated significantly with BC (P=.027): the annual BC detection rate in the former subgroup was 5.3%. Conclusions: Mammography proved more sensitive and specific in our cohort of young women than CBE or US. Magnetic resonance imaging proved 100% sensitive (but this preliminary finding needs to be confirmed). Our cohort of patients carries a 10-fold BC risk at an age more than 20 years younger than in the general population.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Tuning the reactivity of carbon surfaces with oxygen-containing functional groups

Oxygen-containing carbons are promising supports and metal-free catalysts for many reactions. However, distinguishing the role of various oxygen functional groups and quantifying and tuning each functionality is still difficult. Here we investigate the role of Brønsted acidic oxygen-containing functional groups by synthesizing a diverse library of materials. By combining acid-catalyzed elimination probe chemistry, comprehensive surface characterizations, 15N isotopically labeled acetonitrile adsorption coupled with magic-angle spinning nuclear magnetic resonance, machine learning, and density-functional theory calculations, we demonstrate that phenolic is the main acid site in gas-phase chemistries and unexpectedly carboxylic groups are much less acidic than phenolic groups in the graphitized mesoporous carbon due to electron density delocalization induced by the aromatic rings of graphitic carbon. The methodology can identify acidic sites in oxygenated carbon materials in solid acid catalyst-driven chemistry.

Zhou, Jiahua↗
DOE OSTI2018

27 Al Pulsed Field Gradient, Diffusion–NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions

Here, pulsed field gradient nuclear magnetic resonance (PFG-NMR) measurements were successfully applied to the 27 Al (I = 5/2) nucleus in concentrated electrolytes to investigate the diffusion of aluminate ions [Al(OH) 4 – ] in simulant high-level nuclear waste (3 M NaOH) between 25 and 85 °C. The temperature-dependent diffusion coefficients obtained from 1 H, 23 Na, and 27 Al PFG-NMR were well fit by a Vogel–Fulcher–Tammann model and a power law equation. Comparison of 27 Al diffusion coefficients of 0.1 M Al(OH) 4 – in ~3 M MOH (where M = Na + , K + , (CH 3 ) 4 N + ) at room temperature varied in agreement with the expected changes in solution viscosity via Stokes–Einstein relationship, confirming that the dominant Al species at these conditions are Al(OH) 4 – monomers. This 27 Al PFG-NMR study extends an established methodology to a previously unexplored nucleus enabling this experimental technique to be leverage for exploring ion transport, speciation, and solution structure in concentrated electrolytes.

Diffusion↗
DOE OSTI2014

Fast magnetic response in gigahertz-band for columnar-structured Fe nanoparticle assembly

High density Fe-based ferromagnetic nanoparticle (NP) assembly is expected to have unique magnetic properties, such as superferromagnetism and super-spin-glass, different from magnetically isolated NP systems due to strong dipole interactions among the NPs. A high dipole interaction field, H{sub dip}, of ∼3.5 kOe can result in a high effective internal field to the magnetic moment of the NP, expecting for ultra-fast magnetic response, that is, a high magnetic resonance frequency, f{sub r}, of ∼10 GHz. However, for a simply molded Fe NP assembly, a low f{sub r} was observed due to inhomogeneous distribution of the internal field, implying the necessity of a unidirectional state of H{sub dip} for higher f{sub r}. In this study, we fabricated a columnar Fe NP assembly for realizing the unidirectional state of H{sub dip} by applying our uniquely developed external field-induced agglomeration method for monodispersed Fe NPs (13 nm in average size) as a function of the field (0–30 kOe) and volume fraction of the Fe NPs (0.5%–51%) in a polymer matrix with dimensions of 4 mm × 4 mm × 0.7 mm{sup t}. A columnar-structured Fe NP assembly was successfully achieved along an in-plane direction (defined as the x-axis) under optimized conditions. From static magnetization curves, induced uniaxial magnetic anisotropy was observed according to the shape of the columnar structure of the Fe NP assembly, where easy and hard axes of magnetization were realized along the parallel (x-axis) and normal directions (in-plane y-axis and z-axis in the thickness direction) to the external field during the process, respectively. Interestingly, this fabricated columnar-structured Fe NP assembly exhibited very high f{sub r} in the range from 3 to 11 GHz judging from the complex susceptibility spectra obtained. The f{sub r} values were well-scaled by a modified Snoek's-limit-law using demagnetization factors quantitatively estimated from the static magnetization curves. Thus, shape-induced anisotropy originating from the unidirectional state of H{sub dip} in the columnar structure of the Fe NP assembly plays an important role for high frequency magnetic response in the GHz-band.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Radiation-Induced Large Vessel Cerebral Vasculopathy in Pediatric Patients With Brain Tumors Treated With Proton Radiation Therapy

Purpose: The purpose of this research was to evaluate the incidence, time to development, imaging patterns, risk factors, and clinical significance of large vessel cerebral vasculopathy in pediatric patients with brain tumors treated with proton radiation therapy. Methods and Materials: A retrospective study was performed on 75 consecutive pediatric patients with primary brain tumors treated with proton radiation therapy. Radiation-induced large vessel cerebral vasculopathy (RLVCV) was defined as intracranial large vessel arterial stenosis or occlusion confirmed on magnetic resonance angiography, computed tomographic angiography, catheter angiography, or a combination of these within an anatomic region with previous exposure to proton beam therapy and not present before radiation therapy. Clinical records were used to determine the incidence, timing, radiation dose to the large vessels, and clinical significance associated with the development of large vessel vasculopathy in these patients. Results: RLVCV was present in 5 of 75 (6.7%) patients and included tumor pathologic features of craniopharyngioma (n=2), ATRT (n=1), medulloblastoma (n=1), and anaplastic astrocytoma (n=1). The median time from completion of radiation therapy to development was 1.5 years (mean, 3.0 years; range, 1.0-7.5 years). Neither mean age at the time of radiation therapy (5.1 years) nor mean radiation therapy dose to the large vessels (54.5 Gy) was a statistically significant risk factor. Four of the 5 patients with RLVCV presented with acute stroke and demonstrated magnetic resonance imaging evidence of acute infarcts in the expected vascular distributions. Angiography studies demonstrated collateral vessel formation in only 2 of the patients with RLVCV. No patients demonstrated acute hemorrhage or aneurysm. Two patients were treated with pial synangiomatosis surgery. Conclusions: RLVCV can occur in pediatric patients with brain tumors treated with proton radiation therapy. Further studies are necessary to determine potential risk factors for large vessel vasculopathy with proton radiation therapy in comparison with conventional photon radiation therapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Characterizing the lipid and metabolite changes associated with placental function and pregnancy complications using ion mobility spectrometry-mass spectrometry and mass spectrometry imaging

Successful pregnancy is dependent upon discrete biological events, which include embryo implantation, decidualization, and placentation. Problems associated with each of these events can cause infertility or conditions such as preeclampsia. A greater understanding of the molecular changes associated with these complex processes is necessary to aid in identifying treatments for each condition. Previous nuclear magnetic resonance spectroscopy and mass spectrometry studies have been used to identify metabolites and lipids associated with pregnancy-related complications. However, due to limitations associated with conventional implementations of both techniques, novel technology developments are needed to more fully understand the initiation and development of pregnancy related problems at the molecular level. In this perspective, we describe current analytical techniques for metabolomic and lipidomic characterization of pregnancy complications and discuss the potential for new technologies such as ion mobility spectrometry-mass spectrometry and mass spectrometry imaging to contribute to a better understanding of the molecular changes that affect the placenta and pregnancy outcomes.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Profiling microbial lignocellulose degradation and utilization by emergent omics technologies

The use of plant materials to generate renewable biofuels and other high-value chemicals is the sustainable and preferable option, but will require considerable improvements to increase the rate and efficiency of lignocellulose depolymerization. This review highlights novel and emergent technologies that are being developed and deployed to characterize the process of lignocellulose degradation. The review will also illustrate how microbial communities deconstruct and metabolize lignocellulose by identifying the necessary genes and enzyme activities along with the reaction products. These technologies include multi-omic measurements, cell sorting and isolation, nuclear magnetic resonance spectroscopy (NMR), activity-based protein profiling, and direct measurement of enzyme activity. The recalcitrant nature of lignocellulose necessitates the need to characterize the methods microbes employ to deconstruct lignocellulose to inform new strategies on how to greatly improve biofuel conversion processes. New technologies are yielding important insights into microbial functions and strategies employed to degrade lignocellulose, providing a mechanistic blueprint to advance biofuel production.

Rosnow, Joshua J.↗
DOE OSTI2020

Biomolecular complex viewed by dynamic nuclear polarization solid-state NMR spectroscopy

Solid-state nuclear magnetic resonance (ssNMR) is an indispensable tool for elucidating the structure and dynamics of insoluble and non-crystalline biomolecules. The recent advances in the sensitivity-enhancing technique magic-angle spinning dynamic nuclear polarization (MAS-DNP) have substantially expanded the territory of ssNMR investigations and enabled the detection of polymer interfaces in a cellular environment. This article highlights the emerging MAS-DNP approaches and their applications to the analysis of biomolecular composites and intact cells to determine the folding pathway and ligand binding of proteins, the structural polymorphism of low-populated biopolymers, as well as the physical interactions between carbohydrates, proteins, and lignin. Furthermore, these structural features provide an atomic-level understanding of many cellular processes, promoting the development of better biomaterials and inhibitors. It is anticipated that the capabilities of MAS-DNP in biomolecular and biomaterial research will be further enlarged by the rapid development of instrumentation and methodology.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Numerical study of the temperature dependence of the NMR relaxation rate across the superfluid–Bose glass transition in one dimension

Here, we study the nuclear magnetic resonance (NMR) spin-lattice relaxation rate 1/ T 1 1 in random one-dimensional spin chains as a function of the temperature and disorder strength. In the zero temperature limit, the system displays a disorder-induced quantum phase transition between a critical Tomonaga-Luttinger liquid (TLL) phase and a localized Bose glass phase. The 1/ T 1 is investigated across this transition using large-scale simulations based on matrix product state techniques. We find that this quantity can detect the transition and probe the value of the dimensionless TLL parameter K . We also compute the NMR relaxation rate distributions for each temperature and disorder strength considered. In particular, we discuss the applicability of the stretched exponential fit to the return-to-equilibrium function to extract the 1/ T 1 experimentally. The results presented here should provide valuable insights in regards of future NMR experiments in realistic disordered spin compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions

One of the continuing challenges presented in aqueous salt solutions is to understand ion association reactions driving dynamic demixing from solvation, complexation and solute clustering. The problems understanding this phenomenon are exacerbated in the highly-concentrated water-in-salt electrolytes, where the deficiency of water leads to a dramatic retardation of solvating water and formation of extended solvent-solute clustering networks. By probing microscopic dynamics of water and prenucleation clusters using quasi-elastic neutron scattering and proton nuclear magnetic resonance spectroscopy, we observed contrasting mechanistic specifics of ion-water mobilities in highly-concentrated Na+- vs. K+-based aluminate solutions (diffusion coefficients of 0.2 vs. 2.6?10-10m2s-1 at 293 K, respectively). The magnitude of the differences is far beyond the kosmotropic (Na+) and chaotropic (K+) effects typically understood at low ionic concentrations. The distinct crystallization mechanisms observed in analogous deuterated systems further imply that different prenucleation cluster dynamics and network packing morphologies can either frustrate or promote crystallization, as described by non-classical nucleation theory.

Wang, Hsiu-Wen↗
DOE OSTI2019

Properties of Pertechnic Acid

Dilute aqueous pertechnic acid has long been known as a strong monoprotic acid which behaves as simple pertechnetate ion in aqueous solution. As pertechnic acid concentrates by evaporation, it becomes yellow and then dark red, and dark red crystalline material may ultimately be obtained. We show that as pertechnic acid concentrates, at least three compounds are formed – a yellow viscous liquid, a colorless (not red) crystalline solid, and a small amount of an intensely colored red-purple compound. The colorless crystalline compound melts at 118° C and can be melted and recrystallized several times with little decomposition. The red-purple compound is apparently not stable at room temperature and quickly decomposes if it is isolated. UV-Vis spectra show that Beer’s law does not hold as pertechnic acid concentrates by evaporation. We report densities, 99Tc nuclear magnetic resonance spectra, and ultraviolet-visible absorption spectra for highly pure aqueous pertechnic acid (accompanied by the other technetium compounds that form) ranging from 1 to 14 M in technetium concentration.

99Tc, pertechnic acid, technetium, pertechnetate↗
DOE OSTI2012

Structural and Chemical Characterization of Hardwood from Tree Species with Applications as Bioenergy Feedstocks

Eucalypt species are a group of flowering trees widely used in pulp production for paper manufacture. For several decades, the wood pulp industry has focused research and development efforts on improving yields, growth rates and pulp quality through breeding and the genetic improvement of key tree species. Recently, this focus has shifted from the production of high quality pulps to the investigation of the use of eucalypts as feedstocks for biofuel production. Here the structure and chemical composition of the heartwood and sapwood of Eucalyptus dunnii, E. globulus, E. pillularis, E. urophylla , an E. urophylla-E. grandis cross, Corymbia citriodora ssp. variegata , and Acacia mangium were compared using nuclear magnetic resonance spectroscopy (NMR), X-ray diffraction (XRD) and biochemical composition analysis. Some trends relating to these compositions were also identified by Fourier transform near infrared (FT-NIR) spectroscopy. These results will serve as a foundation for a more comprehensive database of wood properties that will help develop criteria for the selection of tree species for use as biorefinery feedstocks.

59 BASIC BIOLOGICAL SCIENCES↗