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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Selective and “turn-off” fluorimetric detection of mercury(II) based on coumarinyldithiolane and coumarinyldithiane in aqueous solution

Graphical abstract: Visual fluorescence emission of probe 3a. - Highlights: • Five novel coumarin-based fluorescent probes were developed. • A reasonable reaction mechanism was proposed and verified. • All the probes showed excellent optical properties. - Abstract: In this work, five novel coumarin-based fluorescent probes for mercury ions were developed. The recognition of mercury ions was performed via the mercury(II)-promoted desulfurization of the probes and a reasonable reaction mechanism was proposed and verified by thin layer chromatography (TLC), {sup 1}H nuclear magnetic resonance ({sup 1}H NMR) and fluorescence intensity measurements. All the probes showed excellent optical properties and exclusively distinguish mercury ions from various metal ions in aqueous solutions at pH 7.4. The linear response of the fluorescence emission intensity for all the probes to the concentration of mercury ions was obtained over a wide range of 0.06–1.5 μM (0.06–0.9 μM for probe 3e). In addition, the biological toxicity and the confocal fluorescence images of probe 3a were also tested on MCF-7 cells.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Spin polarized {sup 3}He: From basic research to medical applications

Polarization of {sup 3}He gas by means of optical pumping is well known since the early 1960s with first applications in fundamental physics. Some thirty years later it was discovered, that one can use hyperpolarized {sup 3}He as contrast agent for magnetic resonance imaging of the lung. The wide interest in this new method made it necessary to find ways of polarizing {sup 3}He in large quantities with high polarization degrees. A high performance polarizing facility has been developed at the University of Mainz, designed for centralized production of hyperpolarized {sup 3}He gas. We present the Mainz concept as well as some examples of numerous applications of spin polarized {sup 3}He in fundamental research and medical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Micro- and nano-structural evolutions in white Portland cement/pulverized fuel ash cement pastes due to deionized-water leaching

Thin slices of white Portland cement-low calcium pulverized fuel ash (pfa) blended cement pastes containing 30 or 50% pfa were leached progressively in de-ionized water. The paste with 50% pfa was aged 13 years prior to leaching and those with 30% pfa were aged 1 and 13 years. Pastes were leached for up to 75 days and were characterized using thermal analysis, X-ray diffraction, analytical scanning and transmission electron microscopy, and solid-state nuclear magnetic resonance spectroscopy. Leaching affected the pastes in the following sequence: (i) crystals of Ca(OH){sub 2} large enough to be resolved by backscattered electron imaging were removed completely prior to any effect on C-A-S-H; (ii) the Ca/Si ratio of C-A-S-H reduced from ≈ 1.4 to ≈ 1.0 whilst the aluminosilicate structure was unaffected; (iii) further reduction in the Ca/Si ratio of C-A-S-H was accompanied by lengthening of the aluminosilicate chains; (iv) the Ca/Si ratio of C-A-S-H reduced ultimately to ≈ 0.6.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The structure-directed effect of Al-based metal–organic frameworks on fabrication of alumina by thermal treatment

Highlights: • We use Al-MOFs as precursor in the fabrication process of mesoporous alumina by thermal treatment. • The obtained mesoporous alumina has dual pore system and five-fold aluminum. • The aluminum building units in the precursor show structure-directed effect on the formation of alumina. - Abstract: In this work, the block-shaped Al-based metal–organic frameworks (Al-MOFs) MIL-53 have been synthesized by hydrothermal method. To detect the correlation between the structure of Al-MOFs and the formation of alumina, the ligands are eliminated by thermal treatment. MIL-53 and the calcination products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM), transmission electron microscopy (TEM), nitrogen adsorption–desorption and solid-state {sup 27}Al nuclear magnetic resonance ({sup 27}Al NMR). It was found that after calcination, the block-shaped Al-MOFs precursor turns into high-crystallinity mesoporous alumina nanosheets, and the thermal treatment product γ-alumina possesses a dual pore system and a large surface area (146 m{sup 2}/g), with five-fold aluminum. During the thermal treatment process, the structure of MIL-53 and its secondary building units have structure-directed effect in the formation of alumina.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis and characterization of a new photoluminescent material, tris-[1-10 phenanthroline] aluminium

A new photoluminescent material namely tris-[1-10 Phenanthroline] Aluminium Al(Phen){sub 3} has been synthesized and characterized. This material was characterized by fourier transform infrared spectroscopy (FTIR),nuclear magnetic resonance (NMR),mass spectroscopy, thermal gravimetric analysis (TGA),ultraviolet-visible spectroscopy(UV) and photoluminescence (PL). This material shows thermal stability up to 300°C. This material showed absorption maxima at 352nm which may be attributed to the moderate energy (π–π{sup *}) transition. Photoluminescence spectra for this material showed the most intense peak at 423 nm and the time resolved photoluminescence spectra showed two life time components. The decay times of the first and second component were 1.4ns and 4.8 ns respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural transitions in alumina nanoparticles by heat treatment

γ-alumina nanoparticles were annealed sequentially at 800°C, 950°C and 1100°C and structural transitions as a function of heat treatment were studied by X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and {sup 27}Al Magic Angle Spinning Nuclear Magnetic Resonance (MAS-NMR) methods.. XRD studies found that γ-Al{sub 2}O{sub 3} is stable upto a temperature of at least 950°C and transforms to the thermodynamically stable α-phase after annealing at 1100°C. MAS-NMR revealed that γ-alumina contains AlO{sub 4} and AlO{sub 6} structural units in the ratio 1: 2, while α-phase contains only AlO{sub 6} units. DSC confirmed that γ → α transition initiates at 1060°C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Structure-Based Analysis of the Interaction between the Simian Virus 40 T-Antigen Origin Binding Domain and Single-Stranded DNA

The origin-binding domain (OBD) of simian virus 40 (SV40) large T-antigen (T-Ag) is essential for many of T-Ag's interactions with DNA. Nevertheless, many important issues related to DNA binding, for example, how single-stranded DNA (ssDNA) transits along the T-Ag OBD, have yet to be established. Therefore, X-ray crystallography was used to determine the costructure of the T-Ag OBD bound to DNA substrates such as the single-stranded region of a forked oligonucleotide. A second structure of the T-Ag OBD crystallized in the presence of poly(dT){sub 12} is also reported. To test the conclusions derived from these structures, residues identified as being involved in binding to ssDNA by crystallography or by an earlier nuclear magnetic resonance study were mutated, and their binding to DNA was characterized via fluorescence anisotropy. In addition, these mutations were introduced into full-length T-Ag, and these mutants were tested for their ability to support replication. When considered in terms of additional homology-based sequence alignments, our studies refine our understanding of how the T-Ag OBDs encoded by the polyomavirus family interact with ssDNA, a critical step during the initiation of DNA replication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Friedel's salt formation in sulfoaluminate cements: A combined XRD and {sup 27}Al MAS NMR study

Four different binders based on calcium sulfoaluminate cements have been submitted to accelerated chlorination through ionic exchange on hydrated pastes, in order to investigate their ability to chemically bind chloride ions that might reduce chloride penetration. The composition of hydrated cements before and after the treatment was evaluated by means of an X-Ray Diffraction–{sup 27}Al Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy combined study, allowing to take into account even partially amorphous phases and to make quantitative assumption on the relative abundance of the different aluminium-containing phases. It was found that low SO{sub 3} Sulfoaluminate–Portland ternary systems are the most effective in binding chloride ions and the active role played by different members of the AFm family in chloride uptake was confirmed. Moreover, a peculiar behavior related to the formation of Friedel's salt in different pH conditions was also established for the different cements.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mineralization dynamics of metakaolin-based alkali-activated cements

This paper investigates the early-age dynamics of mineral formation in metakaolin-based alkali-activated cements. The effects of silica availability and alkali content on mineral formation were investigated via X-ray diffraction and solid-state {sup 29}Si magic-angle spinning nuclear magnetic resonance spectroscopy at 2, 7, 14, and 28 days. Silica availability was controlled by using either liquid- (immediate) or solid-based (gradual) sodium silicate supplements. Mineral (zeolitic) and amorphous microstructural characteristics were correlated with observed changes in bulk physical properties, namely shrinkage, density, and porosity. Results demonstrate that, while alkali content controls the mineralization in immediately available silica systems, alkali content controls the silica availability in gradually available silica systems. Immediate silica availability generally leads to a more favorable mineral formation as demonstrated by correlated improvements in bulk physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A highly sensitive x-ray imaging modality for hepatocellular carcinoma detection in vitro

Innovations that improve sensitivity and reduce cost are of paramount importance in diagnostic imaging. The novel x-ray imaging modality called Spatial Frequency Heterodyne Imaging (SFHI) is based on a linear arrangement of x-ray source, tissue, and x-ray detector, much like that of a conventional x-ray imaging apparatus. However, SFHI rests on a complete paradigm reversal compared to conventional x-ray absorption-based radiology: while scattered x-rays are carefully rejected in absorption-based x-ray radiology to enhance the image contrast, SFHI forms images exclusively from x-rays scattered by the tissue. Here in this study we use numerical processing to produce x-ray scatter images of Hepatocellular Carcinoma (HCC) labeled with a nanoparticle contrast agent. We subsequently compare the sensitivity of SFHI in this application to that of both conventional x-ray imaging and Magnetic Resonance Imaging (MRI). Although SFHI is still in the early stages of its development, our results show that the sensitivity of SFHI is an order of magnitude greater than that of absorption-based x-ray imaging and approximately equal to that of MRI. Lastly, as x-ray imaging modalities typically have lower installation and service costs compared to MRI, SFHI could become a cost effective alternative to MRI, particularly in areas of the world with inadequate availability of MRI facilities.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

The N-terminus of TDP-43 promotes its oligomerization and enhances DNA binding affinity

Highlights: Black-Right-Pointing-Pointer The N-terminus of TDP-43 contains an independently folded structural domain (NTD). Black-Right-Pointing-Pointer The structural domains of TDP-43 are arranged in a beads-on-a-string fashion. Black-Right-Pointing-Pointer The NTD promotes TDP-43 oligomerization in a concentration-dependent manner. Black-Right-Pointing-Pointer The NTD may assist nucleic acid-binding activity of TDP-43. -- Abstract: TDP-43 is a DNA/RNA-binding protein associated with different neurodegenerative diseases such as amyotrophic lateral sclerosis (ALS) and frontotemporal lobar degeneration (FTLD-U). Here, the structural and physical properties of the N-terminus on TDP-43 have been carefully characterized through a combination of nuclear magnetic resonance (NMR), circular dichroism (CD) and fluorescence anisotropy studies. We demonstrate for the first time the importance of the N-terminus in promoting TDP-43 oligomerization and enhancing its DNA-binding affinity. An unidentified structural domain in the N-terminus is also disclosed. Our findings provide insights into the N-terminal domain function of TDP-43.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A broadband single-chip transceiver for multi-nuclear NMR probes

In this article, we present an integrated broadband complementary metal-oxide semiconductor single-chip transceiver suitable for the realization of multi-nuclear pulsed nuclear magnetic resonance (NMR) probes. The realized single-chip transceiver can be interfaced with on-chip integrated microcoils or external LC resonators operating in the range from 1 MHz to 1 GHz. The dimension of the chip is about 1 mm{sup 2}. It consists of a radio-frequency (RF) power amplifier, a low-noise RF preamplifier, a frequency mixer, an audio-frequency amplifier, and fully integrated transmit-receive switches. As specific example, we show its use for multi-nuclear NMR spectroscopy. With an integrated coil of about 150 μm external diameter, a {sup 1}H spin sensitivity of about 1.5 × 10{sup 13} spins/Hz{sup 1/2} is achieved at 7 T.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Note: Spin-exchange optical pumping in a van

The advent of spin-hyperpolarization techniques designed to overcome the sensitivity issue of nuclear magnetic resonance owing to polarization transfer from more ordered systems has recently raised great enthusiasm. However, the out-of-equilibrium character of the polarization requires a close proximity between the area of production and the site of use. We present here a mobile spin-exchange optical pumping setup that enables production of laser-polarized noble gases in a standalone mode, in close proximity to hospitals or research laboratories. Only compressed air and mains power need to be supplied by the host laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Magnetic fluctuations and superconducting properties of CaKFe 4 As 4 studied by As 75 NMR

In this paper, we report 75 As nuclear magnetic resonance (NMR) studies on a new iron-based superconductor, CaKFe 4 As 4 , with T c = 35 K. 75 As NMR spectra show two distinct lines corresponding to the As(1) and As(2) sites close to the K and Ca layers, respectively, revealing that K and Ca layers are well ordered without site inversions. We found that nuclear quadrupole frequencies ν Q of the As(1) and As(2) sites show an opposite temperature T dependence. Nearly T independent behavior of the Knight shifts K is observed in the normal state, and a sudden decrease in K in the superconducting (SC) state suggests spin-singlet Cooper pairs. 75 As spin-lattice relaxation rates 1/T 1 show a power-law T dependence with different exponents for the two As sites. The isotropic antiferromagnetic spin fluctuations characterized by the wave vector q = (π, 0) or (0, π) in the single-iron Brillouin zone notation are revealed by 1/T 1 T and K measurements. Such magnetic fluctuations are necessary to explain the observed temperature dependence of the 75 As quadrupole frequencies, as evidenced by our first-principles calculations. Finally, in the SC state, 1/T 1 shows a rapid decrease below T c without a Hebel-Slichter peak and decreases exponentially at low T, consistent with an s ± nodeless two-gap superconductor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural and nano-mechanical properties of Calcium Silicate Hydrate (C-S-H) formed from alite hydration in the presence of sodium and potassium hydroxide

This research evaluates the effect of sodium and potassium hydroxide on the structure and nano-mechanical properties of Calcium Silicate Hydrate (C-S-H) formed from the hydration of pure alite. Monoclinic (MIII) alite was synthesized and hydrated, using water-to-alite ratios of 0.5 and 0.6 and additions of 10% NaOH and KOH by weight of alite. Based on results of X-ray diffraction, isothermal calorimetry, thermogravimetric analysis, Nuclear Magnetic Resonance and nanoindentation, two different effects of the alkaline hydroxides on the hydration reaction of alite, both at early and later ages, can be identified: (i) a differentiated hydration process, attributed to an enhancement in calcium hydroxide (CH) precipitation and a stimulation of the C-S-H nuclei; and (ii) an increase in the elastic modulus of the C-S-H aggregations, attributed to an electrostatic attraction between positive charges from the alkaline cations and negative charges from the C-S-H structure.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Atomic-Level Insight into the Postsynthesis Band Gap Engineering of a Lewis Base Polymer Using Lewis Acid Tris(pentafluorophenyl)borane

Here, we investigate the binding properties of the Lewis acid tris(pentafluorophenyl)borane with a Lewis base semiconducting polymer, PFPT, and the subsequent mechanism of band gap reduction. Experiments and quantum chemical calculations confirm that the formation of a Lewis acid adduct is energetically favorable (ΔG° < -0.2 eV), with preferential binding at the pyridyl nitrogen in the polymer backbone over other Lewis base sites. Upon adduct formation, ultraviolet photoelectron spectroscopy indicates only a slight decrease in the HOMO energy, implying that a larger reduction in the LUMO energy is primarily responsible for the observed optical band gap narrowing (ΔE opt = 0.3 eV). Herein, we also provide the first spatially resolved picture of how Lewis acid adducts form in heterogeneous, disordered polymer/tris(pentafluorophenyl)borane thin films via one- (1D) and two-dimensional (2D) solid-state nuclear magnetic resonance. Notably, solid-state 1D 11 B, 13 C{ 1 H}, and 13 C{ 19 F} cross-polarization magic-angle spinning (CP-MAS) NMR and 2D 1 H{ 19 F} and 1 H{ 1 H} correlation NMR analyses establish that BCF molecules are intercalated between branched C 16 H 33 side chains with the boron atom facing toward the pyridyl nitrogen atoms of PFPT.

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

Synthesis of LaF{sub 3} nanosheets with high fluorine mobility investigated by NMR relaxometry and diffusometry

Ionically conducting lanthanum fluoride (LaF{sub 3}), displaying a nanoscopic lamellar structure, has been synthesized at the surface of an aqueous solution of LaCl{sub 3} and HF. The structure and the chemical composition of the conductor have been analyzed by SEM, electron probe microanalysis, X-ray powder diffraction, FTIR, and {sup 19}F magic angle spinning nuclear magnetic resonance (NMR) spectroscopy. The fluorine dynamics have been studied by NMR diffusometry and relaxometry in a temperature range from room temperature up to 875 K. The fluorine self-diffusion coefficient of the nanostructured LaF{sub 3} is about two orders of magnitude larger than that of bulk LaF{sub 3}. This novel material is highly promising for many typical applications of fluorine ionic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗