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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Synthesis of Biodegradable and Blood-Compatible Polyurethane Based on Poly(vinylpyrrolidone)

Three kinds of degradable and blood-compatible polyurethane (PU) were synthesized by coupling hydroxyl-terminated poly(vinylpyrrolidone) (PVP) with diisocyanate-terminated PU. The chemical structure and molecular weight of the synthesized copolymer were systematically characterized by nuclear magnetic resonance spectrum ({sup 1}HNMR), Fourier transform infrared spectroscopy (FTIR) and gel permeation chromatography (GPC). The hydrophilicity and water absorption of the synthesized PU was increased by introducing PVP segment. To evaluate the hemocompatibility and degradability of the modified PU films, the extent of platelet adsorption, plasma recalcification time, hemolysis and degradation were measured. All results indicated that the blood compatibility and degradability of the PU films were improved significantly after introduction PVP segment into PU.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis and nano-mechanical characterization of calcium-silicate-hydrate (C-S-H) made with 1.5 CaO/SiO{sub 2} mixture

In this study, calcium silicate hydrate (C-S-H) is synthesized and characterized. C-S-H slurry was made with calcium oxide (CaO) to micro-silica (SiO{sub 2}) mixture ratio of 1.5 and enough deionized water. The slurry was continuously mixed for 7 days, then the excess water was removed. Two methods of drying were implemented: one method used the standard d-dry technique and the other was equilibrated to 11% relative humidity (RH). The dried powders were characterized using thermo gravimetric analysis (TGA), X-ray diffraction analysis (XRDA), and {sup 29}Si magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. The stoichiometric formulas of synthetic C-S-H powders dried to d-dry and 11% RH in this study were approximated as C{sub 1.2}SH{sub 0.7} and C{sub 1.2}SH{sub 2.4} respectively. The powders were then compacted to create specimens with porosities similar to C-S-H in hydrated cement. The specimens underwent nanoindentation to mechanically characterize C-S-H. The experiments provide insight on the nanoscale mechanical characteristics of C-S-H.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Mechanism for radiative recombination and defect properties of GaP/GaNP core/shell nanowires

Recombination processes in GaP/GaNP core/shell nanowires (NWs) grown on a Si substrate by molecular beam epitaxy are examined using a variety of optical characterization techniques, including cw- and time-resolved photoluminescence and optically detected magnetic resonance (ODMR). Superior optical quality of the structures is demonstrated based on the observation of intense emission from a single NW at room temperature. This emission is shown to originate from radiative transitions within N-related localized states. From ODMR, growth of GaP/GaNP NWs is also found to facilitate formation of complex defects containing a P atom at its core that act as centers of competing non-radiative recombination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Abnormal difference between the mobilities of left- and right-twisted conformations of C{sub 6}H{sub 12}N{sub 2} roto-symmetrical molecules at very low temperatures

We report an abnormal difference of low-temperature mobility of left-twisted and right-twisted conformations of roto symmetric molecules C{sub 6}H{sub 12}N{sub 2} (dabco) located in the same positions in crystal Zn{sub 2}(C{sub 8}H{sub 4}O{sub 4}){sub 2}⋅C{sub 6}H{sub 12}N{sub 2}. The difference between {sup 1}H NMR (Nuclear Magnetic Resonance) spin-relaxation data for left-twisted and right-twisted molecules reaches ∼3 × 10{sup 3} times at 8 K and tends to grow at lower temperatures. We argue that taking into account four-component relativistic Dirac wave functions in the vicinity of the nodal plane of dabco molecules and vacuum fluctuations due to virtual particle-antiparticle pairs can explain the changes which C{sub 6}H{sub 12}N{sub 2} conformations undergo at low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Influence of Ti and Ta doping on the irreversible strain limit of ternary Nb3Sn superconducting wires made by the restacked-rod process

Nb{sub 3}Sn superconducting wires made by the restacked-rod process (RRP{reg_sign}) were found to have a dramatically improved resilience to axial tensile strain when alloyed with Ti as compared to Ta. Whereas Ta-alloyed Nb{sub 3}Sn in RRP wires showed permanent damage to its current-carrying capacity (I{sub c}) when tensioned beyond an intrinsic strain as small as 0.04%, Ti-doped Nb{sub 3}Sn in RRP strands exhibits a remarkable reversibility up to a tensile strain of about 0.25%, conceivably making Ti-doped RRP wires more suitable for the high field magnets used in particle accelerators and nuclear magnetic resonance applications where mechanical forces are intense. A strain cycling experiment at room temperature caused a significant drop of I{sub c} in Ta-alloyed wires, but induced an increase of I{sub c} in the case of Ti-doped strands. Whereas either Ti or Ta doping yield a similar enhancement of the upper critical field of Nb{sub 3}Sn, the much improved mechanical behavior of Ti-alloyed wires possibly makes Ti a better choice over Ta, at least for the RRP wire processing technique.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Comparative Approach of MRI-Based Brain Tumor Segmentation and Classification Using Genetic Algorithm

The detection of a brain tumor and its classification from modern imaging modalities is a primary concern, but a time-consuming and tedious work was performed by radiologists or clinical supervisors. The accuracy of detection and classification of tumor stages performed by radiologists is depended on their experience only, so the computer-aided technology is very important to aid with the diagnosis accuracy. In this study, to improve the performance of tumor detection, we investigated comparative approach of different segmentation techniques and selected the best one by comparing their segmentation score. Further, to improve the classification accuracy, the genetic algorithm is employed for the automatic classification of tumor stage. The decision of classification stage is supported by extracting relevant features and area calculation. The experimental results of proposed technique are evaluated and validated for performance and quality analysis on magnetic resonance brain images, based on segmentation score, accuracy, sensitivity, specificity, and dice similarity index coefficient. The experimental results achieved 92.03% accuracy, 91.42% specificity, 92.36% sensitivity, and an average segmentation score between 0.82 and 0.93 demonstrating the effectiveness of the proposed technique for identifying normal and abnormal tissues from brain MR images. The experimental results also obtained an average of 93.79% dice similarity index coefficient, which indicates better overlap between the automated extracted tumor regions with manually extracted tumor region by radiologists.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

Charge dynamics in KH{sub 2}PO{sub 4} systematically modified by proton irradiation

Our systematic study employing high-resolution nuclear magnetic resonance measurements shows that the hydrogen bonds and proton transport in the KH{sub 2}PO{sub 4} (KDP) system may be tuned sensitively by proton irradiation. In particular, the hydrogen-bond length in KDP increased by a properly chosen dose of proton irradiation is shown to give rise to a minimum in the activation energy of proton hopping in the hydrogen-bond direction.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Local diamagnetic susceptibility of quasi-two-dimensional graphite

A sample of quasi-two-dimensional graphite (QTDG) whose magnetic properties are described within the Dirac fermion model is investigated by the nuclear magnetic resonance (NMR) and scanning tunneling microscopy (STM) techniques. The broad spectrum of the sample points to a large dispersion of crystallite sizes in this system, which is also confirmed by STM data. It is established that the local diamagnetic susceptibility may substantially exceed the average value over the sample and reaches an abnormally high value of -1.3 Multiplication-Sign 10{sup -4} emu/g at T = 4.2 K, which is greater than the corresponding value of highly oriented graphite by a factor of four.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Enhanced Mechanical and Barrier Performance of Poly (Lactic Acid) Based Nanocomposites Using Surface Acetylated Starch Nanocrystals

Poly (lactic) acid (PLA) based nanocomposites reinforced with starch nanocrystals (SNC) extracted from high amylopectin waxy maize starch and acetylated starch nanocrystals (Ac-SNC), were prepared and their influence on the overall properties of PLA nanocomposites were studied. The two nanofillers (SNC and Ac-SNC) were incorporated in PLA at two different loadings (1 and 3 wt%) by solvent casting and evaporation technique. Surface acetylation of SNC was confirmed by Fourier Transform infra-red spectroscopy and nuclear magnetic resonance spectroscopy and the crystalline structure by X-ray diffraction. This paper reports the influence of incorporating unacetylated and surface acetylated starch nanocrystals on morphological, barrier, mechanical, and rheological properties of PLA based nanocomposites. While both nanofillers improved the properties of PLA, the PLA-Ac-SNC had superior properties to that of PLA-SNC nanocomposites, due to better filler dispersion and interaction with the polymer matrix. These sustainable nanocomposites with improved properties will expand the application of these bio-sourced starch nanocrystals. Graphical Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2013

Design, synthesis and evaluation of a potent substrate analog inhibitor identified by scanning Ala/Phe mutagenesis, mimicking substrate co-evolution, against multidrug-resistant HIV-1 protease

Highlights: •Inhibitors against MDR HIV-1 protease were designed, synthesized and evaluated. •Lead peptide (6a) showed potent inhibition (IC{sub 50}: 4.4 nM) of MDR HIV-1 protease. •(6a) Showed favorable binding isotherms against NL4-3 and MDR proteases. •(6a) Induced perturbations in the {sup 15}N-HSQC spectrum of MDR HIV-1 protease. •Molecular modeling suggested that (6a) may induce total flap closure inMDR protease. -- Abstract: Multidrug-resistant (MDR) clinical isolate-769, human immunodeficiency virus type-1 (HIV-1) protease (PDB ID: (1TW7)), was shown to exhibit wide-open flaps and an expanded active site cavity, causing loss of contacts with protease inhibitors. In the current study, the expanded active site cavity of MDR769 HIV-1 protease was screened with a series of peptide-inhibitors that were designed to mimic the natural substrate cleavage site, capsid/p2. Scanning Ala/Phe chemical mutagenesis approach was incorporated into the design of the peptide series to mimic the substrate co-evolution. Among the peptides synthesized and evaluated, a lead peptide (6a) with potent activity (IC{sub 50}: 4.4 nM) was identified against the MDR769 HIV-1 protease. Isothermal titration calorimetry data showed favorable binding profile for 6aagainst both wild type and MDR769 HIV-1 protease variants. Nuclear magnetic resonance spectrum of {sup 15}N-labeled MDR769 HIV-1 protease in complex with 6a showed some major perturbations in chemical shift, supporting the peptide induced conformational changes in protease. Modeling analysis revealed multiple contacts between 6a and MDR769 HIV-1 protease. The lead peptide-inhibitor, 6a, with high potency and good binding profile can be used as the basis for developing potent small molecule inhibitors against MDR variants of HIV.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Localization effects induced by decoherence in superpositions of many-spin quantum states

The spurious interaction of quantum systems with their environment known as decoherence leads, as a function of time, to a decay of coherence of superposition states. Since the interactions between system and environment are local, they can also cause a loss of spatial coherence: correlations between spatially distant parts of the system are lost and the equilibrium states can become localized. This effect limits the distance over which quantum information can be transmitted, e.g., along a spin chain. We investigate this issue in a nuclear magnetic resonance quantum simulator, where it is possible to monitor the spreading of quantum information in a three-dimensional network: states that are initially localized on individual spins (qubits) spread under the influence of a suitable Hamiltonian apparently without limits. If we add a perturbation to this Hamiltonian, the spreading stops and the system reaches a limiting size, which becomes smaller as the strength of the perturbation increases. This limiting size appears to represent a dynamical equilibrium. We present a phenomenological model to describe these results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Kondo Physics and Unconventional Superconductivity in the U Intermetallic U 2 PtC 2 Revealed by NMR

The set of slides begins by discussing the topic NMR of heavy fermion superconductors under the topics heavy fermion materials, superconductivity, and nuclear magnetic resonance. The history of these phenomena is sketched, with particular mention made of CeCu 2 Si 2 , UPt 3 , and UBe 13 . Unconventional superconductivity, which is non-phonon mediated superconductivity, presents a high T c (up to ~150 K), and involves a more complicated spin/orbital wave function. The presentation then goes on to give experimental NMR results for U 2 PtC 2 and Pu-115’s.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

pH-dependent structural change of the extracellular sensor domain of the DraK histidine kinase from Streptomyces coelicolor

Highlights: ► We described the biochemical and biophysical properties of the extracellular sensory domain (ESD) of DraK histidine kinase. ► The ESD of DraK showed a reversible pH-dependent conformational change in a wide pH range. ► The E83 is an important residue for the pH-dependent conformational change. -- Abstract: Recently, the DraR/DraK (Sco3063/Sco3062) two-component system (TCS) of Streptomycescoelicolor has been reported to be involved in the differential regulation of antibiotic biosynthesis. However, it has not been shown that under which conditions and how the DraR/DraK TCS is activated to initiate the signal transduction process. Therefore, to understand the sensing mechanism, structural study of the sensory domain of DraK is highly required. Here, we report the biochemical and biophysical properties of the extracellular sensory domain (ESD) of DraK. We observed a reversible pH-dependent conformational change of the ESD in a pH range of 2.5–10. Size-exclusion chromatography and AUC (analytical ultracentrifugation) data indicated that the ESD is predominantly monomeric in solution and exists in equilibrium between monomer and dimer states in acidic condition. Using NMR (nuclear magnetic resonance) and CD (circular dichroism) spectroscopy, our findings suggest that the structure of the ESD at low pH is more structured than that at high pH. In particular, the glutamate at position 83 is an important residue for the pH-dependent conformational change. These results suggest that this pH-dependent conformational change of ESD may be involved in signal transduction process of DraR/DraK TCS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Characterization of ι-carrageenan and its derivative based green polymer electrolytes

The new types of green polymer electrolytes based on ι-carrageenan derivative have been prepared. ι-carrageenan act as precursor was reacted with monochloroacetic acid to produce carboxymethyl ι-carrageenan. The powders were characterized by Attenuated Total Reflection Fourier Transform infrared (ATR-FTIR) spectroscopy and {sup 1}H nuclear magnetic resonance (NMR) to confirm the substitution of targeted functional group in ι-carrageenan. The green polymer electrolyte based on ι-carrageenan and carboxymethyl ι-carrageenan was prepared by solution-casting technique. The films were characterized by electrochemical impedance spectroscopy to determine the ionic conductivity. The ionic conductivity ι-carrageenan film were higher than carboxymethyl ι-carrageenan which 4.87 ×10{sup −6} S cm{sup −1} and 2.19 ×10{sup −8} S cm{sup −1}, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Experimental quantum error correction with high fidelity

More than ten years ago a first step toward quantum error correction (QEC) was implemented [Phys. Rev. Lett. 81, 2152 (1998)]. The work showed there was sufficient control in nuclear magnetic resonance to implement QEC, and demonstrated that the error rate changed from {epsilon} to {approx}{epsilon}{sup 2}. In the current work we reproduce a similar experiment using control techniques that have been since developed, such as the pulses generated by gradient ascent pulse engineering algorithm. We show that the fidelity of the QEC gate sequence and the comparative advantage of QEC are appreciably improved. This advantage is maintained despite the errors introduced by the additional operations needed to protect the quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Neutron electric dipole moment and possibilities of increasing accuracy of experiments

The paper reports the results of an experiment on searching for the neutron electric dipole moment (EDM), performed on the ILL reactor (Grenoble, France). The double-chamber magnetic resonance spectrometer (Petersburg Nuclear Physics Institute (PNPI)) with prolonged holding of ultra cold neutrons has been used. Sources of possible systematic errors are analyzed, and their influence on the measurement results is estimated. The ways and prospects of increasing accuracy of the experiment are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗