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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Impact of post deposition annealing in the electrically active traps at the interface between Ge(001) substrates and LaGeO{sub x} films grown by molecular beam deposition

Changes in the electron trapping at the interface between Ge substrates and LaGeO{sub x} films grown by atomic O assisted molecular beam deposition are inferred upon post deposition annealing treatment on the as-deposited films from electrically detected magnetic resonance (EDMR) spectroscopy and from the electrical response of Pt/LaGeO{sub x}/Ge metal oxide semiconductor (MOS) capacitors. The improved electrical performance of the MOS capacitors upon annealing is consistent with the EDMR detected reduction of oxide defects which are associated with GeO species in the LaGeO{sub x} layer as evidenced by x-ray photoelectron spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A six-channel pediatric coil array for detection of children spinal pathologies by MRI at 1.5 Tesla

Nowadays, magnetic resonance (MR) in Mexico has become a standard technique for clinical imaging. Although most of the times the MR systems contain only coils oriented for adults. Radiologists use these coils for children studies due to the non-availability of pediatric coils. Image quality is decreased due to the low signal to noise ratio delivered to the system. The development of RF coils is always focused towards increasing SNR and optimizing the RF penetration into the sample. Moreover, spinal pathologies in children, which are an important topic in pediatric care, cover congenital and neuromuscular disorders that occur in childhood. In this work, the design of a dedicated six-channel coil for detection of spinal pathologies at 1.5 Tesla is addressed. Numerical electromagnetic simulations were performed in order to evaluate their magnetic field performance at (63.6 MHz) 1.5 Tesla. The magnetic field uniformity as well as the RF penetration depth of the coil configurations was evaluated in order to find the best/optimized coil array configuration. The coil is comprised of three rows, one with 4 coil elements and two with only one coil element. Phantom and in vivo images were acquired with the six-channel pediatric coil array. The phantom images agree with the simulated data. In vivo images acquired with the 6-channel pediatric coil array have shown very good penetration depth and homogeneity, which allow better image quality throughout the whole FOV. In addition, the parallel imaging capabilities of the array allow the acceleration of the experiments avoiding possible motion artifacts.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2010

NMR measurement of the transport dynamics of colloidal particles in an open cell polymer foam porous media

The transport of model hard sphere core shell colloidal particles under flow through a random open-cell solid polymer foam is studied using nuclear magnetic resonance. Unique data on the scale dependent dynamics of the colloidal particle and suspending fluid phase are obtained using spectral chemical resolution. The dynamics of each phase are shown to differ from one another dependent on the displacement length and time scale of the measurement. The data is interpreted in the context of classic hydrodynamic dispersion theory and mechanisms of transport for each phase.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases

Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals and radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign rules. Thus, LCs/LACs provide a consistent description of CIDNP in both liquids and solids with the prospect of exploiting it for the analysis of short-lived radicals and for optimizing the polarization level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Isolation and structural characterization of sugarcane bagasse lignin after dilute phosphoric acid plus steam explosion pretreatment and its effect on cellulose hydrolysis

The structure of lignin after dilute phosphoric acid plus steam explosion pretreatment process of sugarcane bagasse in a pilot scale and the effect of the lignin extracted by ethanol on subsequent cellulose hydrolysis were investigated. Here, the lignin structural changes caused by pretreatment were identified using advanced nondestructive techniques such as gel permeation chromatography (GPC), quantitative 13 C, and 2-D nuclear magnetic resonance (NMR). The structural analysis revealed that ethanol extractable lignin preserved basic lignin structure, but had relatively lower amount of β-O-4 linkages, syringyl/guaiacyl units ratio (S/G), p-coumarate/ferulate ratio, and other ending structures. The results also indicated that approximately 8% of mass weight was extracted by pure ethanol. The bagasse after ethanol extraction had an approximate 22% higher glucose yield after enzyme hydrolysis compared to pretreated bagasse without extraction.

Cellulose hydrolysis↗
DOE OSTI2012

Ferrocene adsorbed into the porous octakis(hydridodimethylsiloxy)silsesquioxane after thermolysis in tetrahydrofuran media: An applied surface for ascorbic acid determination

Highlights: Black-Right-Pointing-Pointer Octakis(hydridodimethylsiloxi)silsesquioxane was synthesized and Ferrocene was adsorbed. Black-Right-Pointing-Pointer Polymeric net through electrostatic interactions was observed. Black-Right-Pointing-Pointer The novel materials presents electroacatalytic activity for Ascorbic acid. -- Abstract: Octakis(hydridodimethylsiloxi)silsesquioxane (Q{sub 8}M{sub 8}{sup H}) was synthesized and Ferrocene was adsorbed in a polymeric net through electrostatic interactions, with anion forming after the cleavage of any siloxy groups (ESFc). The nanostructured materials (Q{sub 8}M{sub 8}{sup H} and EsFc) were characterized by Fourier transform infrared spectra (FT-IR), nuclear magnetic resonance (NMR), X-ray diffraction (XRD), Thermogravimetric analyses and Voltammetric technique The cyclic voltammograms of the graphite paste electrode modified with ESFc showed one redox couple with E{sup 0} Prime = 0.320 V (1.0 mol L{sup -1} NaCl, v = 50 mV s{sup -1}), with a diffusion-controlled process and the redox process shows electrocatalytic activity for the oxidation of ascorbic acid.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Tunable states of interlayer cations in two-dimensional materials

The local state of cations inside the Ångstrom-scale interlayer spaces is one of the controlling factors for designing sophisticated two-dimensional (2D) materials consisting of 2D nanosheets. In the present work, the molecular mechanism on how the interlayer cation states are induced by the local structures of the 2D nanosheets is highlighted. For this purpose, the local states of Na cations in inorganic 2D materials, in which the compositional fluctuations of a few percent are introduced in the tetrahedral and octahedral units of the 2D nanosheets, were systematically studied by means of {sup 23}Na magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) and {sup 23}Na multiple-quantum MAS (MQMAS) NMR spectroscopy. In contrast with an uniform distribution of Na cations expected so far, various well-defined cation states sensitive to the local structures of the 2D nanosheets were identified. The tunability of the interlayer cation states along with the local structure of the 2D nanosheets, as the smallest structural unit of the 2D material, is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Absence of spin susceptibility decrease in a bulk organic superconductor with triangular lattice

The study of non-s-wave unconventional superconductivities in strongly correlated electron systems has been a central issue in condensed matter physics for more than 30 years. In such unconventional superconductivities, d-wave Cooper pairing with antiparallel spins has been often observed in various quasi-two-dimensional (quasi-2D) bulk systems. Interestingly, many theories predicted that the triangular lattice causes the d-wave pairing to be unstable and may lead to more exotic pairing such as parallel spin (spin-triplet) pairing. Here we focus on a bulk organic triangular-lattice system in which superconductivity emerges near a nonmagnetic Mott insulating phase. We demonstrate, by using low-power nuclear magnetic resonance (NMR) measurements, that the spin susceptibility of the superconducting state retains the normal state value even deep in the superconducting state. This result indicates the possibility that the material exhibits spin-triplet superconductivity. Our finding will bring insights also into understanding the 2D materials with triangular moiré superlattices that are considered also to show unconventional superconductivities near Mott-like insulating states.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neutral Silicon Vacancy Centers in Undoped Diamond via Surface Control

Neutral silicon vacancy centers (SiV 0 ) in diamond are promising candidates for quantum applications; however, stabilizing SiV 0 requires high-purity, boron-doped diamond, which is not a readily available material. Here, we demonstrate an alternative approach via chemical control of the diamond surface. We use low-damage chemical processing and annealing in a hydrogen environment to realize reversible and highly stable charge state tuning in undoped diamond. The resulting SiV 0 centers display optically detected magnetic resonance and bulklike optical properties. Controlling the charge state tuning via surface termination offers a route for scalable technologies based on SiV 0 centers, as well as charge state engineering of other defects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Synthesis of new 1-benzyl tetrahydropyridin-4-ylidene piperidinium salts and their antiplasmodial and antitrypanosomal activities

Our last study revealed the distinct antiplasmodial and antitrypanosomal activities of 1-benzyl tetrahydropyridin-4-ylidene pyrrolidinium salts. Therefore, we prepared a series of new 1-benzyl tetrahydropyridin-4-ylidene ammonium salts with an alternative amino residue and varying substitution patterns at the benzyl group to investigate the influence of these modifications on the biological activities. All new compounds were characterized by spectroscopic methods like ultraviolet, infrared, nuclear magnetic resonance, as well as high- resolution mass spectra. They were tested for their activities against Plasmodium falciparum and Trypanosoma brucei rhodesiense as well as for their cytotoxicity against L6 cells using microplate assays. The results show that the structure of the amino residue as well as the substitution pattern of the benzyl group influences the biological activities distinctly. Physicochemical parameters are calculated and structure–activity relationships are discussed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Mixed Ligand Passivation as the Origin of Near-Unity Emission Quantum Yields in CsPbBr 3 Nanocrystals

Key features of syntheses, involving the quaternary ammonium passivation of CsPbBr 3 nanocrystals (NCs), include stable, reproducible and large (often near-unity) emission quantum yields (QYs). The archetypical example involves didodecyl dimethyl ammonium (DDDMA + ) passivated CsPbBr 3 NCs where robust QYs stem from interactions between DDDMA + and NC surfaces. Despite widespread adoption of this synthesis, specific ligand-NC surface interactions responsible for large DDDMA + -passivated NC QYs have not been fully established. Multidimensional nuclear magnetic resonance experiments now reveal a new DDDMA + -NC surface interaction, beyond established “tightly-bound” DDDMA + interactions, which strongly affects observed emission QYs. Depending upon the existence of this new DDDMA + coordination, NC QYs vary broadly between 60% and 85%. More importantly, these measurements reveal surface passivation through unexpected didodecyl ammonium (DDA + ) that works in concert with DDDMA + , to produce near unity (i.e. >90%) QYs.

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

Communication: Molecular gears

The {sup 1}H nuclear magnetic resonance spectrum of hexamethylbenzene orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy. The spectrum contains over 350 000 lines with many overlapping transitions, from which four independent direct dipolar couplings are obtained. The rotations of the six methyl groups appear to be correlated due to mutual steric hindrance. Adjacent methyl groups show counter-rotating or geared motion. Hexamethylbenzene thus behaves as a molecular hexagonal gear.

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

Toward the Mott state with magnetic cluster formation in heavily Cu-doped NaFe 1 - x Cu x As

Recent neutron scattering measurements imply that NaFe$_{1-x}$Cu$_{x}$As forms an antiferromagnetic stripe phase near $x\approx 0.5$ in a Mott insulating state. This copper concentration is well in excess of that required for superconductivity, $x < 0.04$. We have investigated the development of magnetism in this compound using $^{23}$Na nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation measurements performed on single crystals ($x$ = 0.13, 0.18, 0.24, and 0.39). We find multiple inequivalent Na sites, each of which is associated with a different number of nearest neighbor Fe sites occupied by a Cu dopant. We show that the distribution of Cu substituted for Fe is random in-plane for low concentrations ($x = 0.13$ and 0.18), but deviates from this with increasing Cu doping. As is characteristic of many pnictide compounds, there is a spin pseudo gap that increases in magnitude with dopant concentration. This is correlated with a corresponding increase in orbital NMR frequency shift indicating a change in valence from Cu$^{2+}$ to a Cu$^{1+}$ state as $x$ exceeds 0.18, concomitant with the change of Fe$^{2+}$ to Fe$^{3+}$ resulting in the formation of magnetic clusters. Yet, for $x\leq 0.39$ there is no evidence of long-range static magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Mounting a thermocouple of type E onto a Cu single crystal for use in a magnetically sensitive environment below 77 K

Type E thermocouples show magnetic effects at liquid nitrogen temperature and below. This may cause trouble in experiments that are sensitive to magnetic stray fields like nuclear magnetic resonance, photoemission or high resolution electron energy loss spectroscopy. Here, a solution for the temperature measurement of a single crystal is presented. The authors weld a copper rod onto the back side of the single crystal, thereby relocating the sensitive sample from the thermocouple attachment position. They show that it is possible to measure the crystal temperature at the end of the rod while significantly reducing the ferromagnetic influence due to the increased distance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Detection of Amorphous Silica in Air-Oxidized Ti 3 SiC 2 at 500-1000°C by NMR and SIMS

The use of secondary-ion mass spectrometry (SIMS), nuclear magnetic resonance (NMR) and transmission electron microscopy (TEM) to detect the existence of amorphous silica in Ti 3 SiC 2 oxidised at 500-1000 ºC is described. The formation of an amorphous SiO 2 layer and its growth in thickness with temperature was monitored using dynamic SIMS. Results of NMR and TEM verify for the first time the direct evidence of amorphous silica formation during the oxidation of Ti 3 SiC 2 at 1000 ºC.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Preparation and characterization of optical-functional diblock copolymer brushes on hollow sphere surface via atom transfer radical polymerization

The optical-functional poly(methyl methacrylate)-block-Tb complex diblock copolymer brushes grafted from hollow sphere surface via atom transfer radical polymerization were investigated in this work. A sufficient amount of azo initiator was introduced onto hollow sphere surface firstly. Then the monomer methyl methacrylate was polymerized via surface-initiated reverse atom transfer radical polymerization using azo group modified hollow sphere as initiator. Following, the poly(methyl methacrylate) modified hollow sphere was used as maroinitiator for surface-initiated atom transfer radical polymerization of Tb complex. The samples were characterized by Fourier transform infrared spectroscopy, hydrogen nuclear magnetic resonance, gel permeation chromatographer and transmission electron microscopy, respectively. The results indicated that the poly(methyl methacrylate) had grafted from hollow sphere surface and the average diameter of hollow core was about 1 {mu}m. The optical properties of the poly(methyl methacrylate)-block-Tb copolymer modified hollow sphere were also reported.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A novel method to predict internal relative humidity in cementitious materials by 1H NMR

In sealed cementitious materials, the internal relative humidity (RH) decrease is mainly due to the water activity depression caused by menisci formation in partially-saturated pores. This process can be conveniently described with the evolution of the Kelvin radius. To obtain the Kelvin radius, a novel method based on the evolution of pore volumes quantified by {sup 1}H nuclear magnetic resonance (NMR) and mercury intrusion porosimetry (MIP) was developed. This approach was validated against experimental results for cementitious materials with a range of water to cement ratios from 0.30 to 0.46. A comparison between the Kelvin radius calculated with this approach with a previously published method using data obtained from MIP and chemical shrinkage was presented. A sensitivity analysis for the new prediction method was performed using a bootstrapping technique.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Solvent Evaporation Assisted Preparation of Oriented Nanocrystalline Mesoporous MFI Zeolites

A solvent evaporation route to produce hierarchically porous zeolites with an oriented MFI nanocrystalline structure has been developed, and the method is scalable and productive. In this method, hexadecyltrimethoxysilane is added to an ethanol solution containing zeolitic precursors. A hard gel is formed during the evaporation process. Subsequent hydrothermal treatments produce the hierarchically porous zeolite. High resolution transmission electron microscopy (HRTEM) studies suggest that misoriented zeolite nuclei are produced in the very early stages of the hydrothermal treatment, but further reactions lead to single crystal-like aggregates composed of intergrowth nanocrystals with a mean interparticle pore diameter of 12 nm. All Al atoms exist in tetrahedral sites, as confirmed by 27Al magic angle spinning nuclear magnetic resonance (MAS NMR). Variable temperature hyperpolarized (HP) 129Xe NMR spectroscopy suggest a fast molecular diffusion process from the interconnection between micro- and mesopores. Catalytic conversion of acetone to the isobutene reactions show comparable (with respect to conventional zeolites) selectivity to isobutene. However, hierarchically porous zeolites display enhanced activity and durability because of the more accessible acidic sites in the hierarchically porous structures.

36 MATERIALS SCIENCE↗