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At least 1,135 records · Page 63

Electric field gradients at rubidium sites in rubidium uranyl nitrate and quadrupole moments of 85 Rb and 87 Rb

The electronic structure along the axial direction of the uranyl ion in rubidium uranyl nitrate (RbUO 2 (NO 3 ) 3 ) has been studied by nuclear quadrupole resonance and nuclear magnetic resonance measurements of 85 Rb and 87 Rb quadrupole couplings. Here, the parameter of interest in these experiments is the electric field gradient at the Rb sites, which may be compared with values com- puted by various theoretical approaches. From this analysis an accurate ratio of the quadrupole moments of 85 Rb and 87 Rb has also been obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing Fe–V Bonding in a C 3 -Symmetric Heterobimetallic Complex

Direct metal–metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe–V triply bonded species, [V( i PrNPPh 2 ) 3 FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium–iron complexes featuring metal–metal multiple bonds. Chem. Sci. 2013, 4, 3557–3565), is studied using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57 Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have observed the electronic structure of 1. These studies allow us to establish the effective $ \tilde{g} $ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1/2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1/2 ground state originates from a single unpaired electron predominately localized on the Fe site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spin-orbit quantum impurity in a topological magnet

Quantum states induced by single-atomic impurities are at the frontier of physics and material science. While such states have been reported in high-temperature superconductors and dilute magnetic semiconductors, they are unexplored in topological magnets which can feature spin-orbit tunability. Here we use spin-polarized scanning tunneling microscopy/spectroscopy (STM/S) to study the engineered quantum impurity in a topological magnet Co 3 Sn 2 S 2 . We find that each substituted In impurity introduces a striking localized bound state. Our systematic magnetization-polarized probe reveals that this bound state is spin-down polarized, in lock with a negative orbital magnetization. Moreover, the magnetic bound states of neighboring impurities interact to form quantized orbitals, exhibiting an intriguing spin-orbit splitting, analogous to the splitting of the topological fermion line. Our work collectively demonstrates the strong spin-orbit effect of the single-atomic impurity at the quantum level, suggesting that a nonmagnetic impurity can introduce spin-orbit coupled magnetic resonance in topological magnets.

36 MATERIALS SCIENCE↗

Towards understanding the doping mechanism of organic semiconductors by Lewis acids

Precise doping of organic semiconductors allows control over the conductivity of these materials, an essential parameter in electronic applications. Although Lewis acids have recently shown promise as dopants for solution-processed polymers, their doping mechanism is not yet fully understood. In this study, we found that B(C 6 F 5 ) 3 is a superior dopant to the other Lewis acids investigated (BF 3 , BBr 3 and AlCl 3 ). Experiments indicate that Lewis acid–base adduct formation with polymers inhibits the doping process. Electron–nuclear double-resonance and nuclear magnetic resonance experiments, together with density functional theory, show that p-type doping occurs by generation of a water–Lewis acid complex with substantial Brønsted acidity, followed by protonation of the polymer backbone and electron transfer from a neutral chain segment to a positively charged, protonated one. Here, this study provides insight into a potential path for protonic acid doping and shows how trace levels of water can transform Lewis acids into powerful Brønsted acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

What happens when spins meet for ionizing radiation dosimetry?

Electron spin resonance (ESR) and magnetic resonance imaging (MRI) can be used to measure radiation dose deposited in different milieu through its effects. Radiation can break chemical bonds and if they produce stable free radicals, ESR can measure their concentration through their spins and a dose can be inferred. Ionizing radiation can also promote polymerization and in this case proton relaxation times can be measured and an image weighed by T2 can be produced giving spatial information about dose. A review of the basics of these applications is presented concluding with an end-to-end test using a composite Gel-Alanine phantom to validate 3-dimensionally dose distribution delivered in a simulation of Volume Modulated Arch Therapy on the simultaneous treatment of multiple brain metastases. The results obtained with the gel and alanine dosimeters are consistent with the expected by the treatment planning system, showing the potential of this multidosimetric approach and validating dosimetrically the multiple brain metastases treatment using VMAT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Indigo: A Domain-Specific Language for Fast, Portable Image Reconstruction

© 2018 IEEE. Linear operators used in iterative methods like conjugate gradient have typically been implemented either as ''matrix-driven'' subroutines backed by explicit sparse or dense matrices, or as ''matrix-free'' subroutines that implement specific linear operations directly (e.g. FFTs). The matrix-driven approach is generally more portable because it can target widely-Available BLAS libraries, but it can be inefficient in terms of time and space complexity. In contrast, the matrix-free approach is more performant because it leverages structure in operations, but it requires each operator be re-implemented on each new platform. To increase performance and portability, we propose a hybrid approach that represents linear operators as expression trees. Leaf nodes in the tree are either matrix-free or matrix-driven operators, and interior nodes represent mathematical compositions (sums, products, transposes) or structural compositions (stacks, block diagonals, etc.) of the leaf operators. This representation enables expert-guided reordering and fusion transformations that can improve performance or reduce memory pressure. We implement our approach in a domain-specific language called Indigo. We assess Indigo on image reconstruction problems arising in four application areas: magnetic resonance imaging, ptychography, magnetic particle imaging, and fluorescent microscopy. We give performance results from vendor BLAS libraries, and we introduce specializations to Sparse BLAS routines that achieve near-Roofline performance on multi-core, many-core, and GPU systems.

Driscoll, Michael↗

Effects of pulse duration on magnetostimulation thresholds

Purpose: Medical imaging techniques such as magnetic resonance imaging and magnetic particle imaging (MPI) utilize time-varying magnetic fields that are subject to magnetostimulation limits, which often limit the speed of the imaging process. Various human-subject experiments have studied the amplitude and frequency dependence of these thresholds for gradient or homogeneous magnetic fields. Another contributing factor was shown to be number of cycles in a magnetic pulse, where the thresholds decreased with longer pulses. The latter result was demonstrated on two subjects only, at a single frequency of 1.27 kHz. Hence, whether the observed effect was due to the number of cycles or due to the pulse duration was not specified. In addition, a gradient-type field was utilized; hence, whether the same phenomenon applies to homogeneous magnetic fields remained unknown. Here, the authors investigate the pulse duration dependence of magnetostimulation limits for a 20-fold range of frequencies using homogeneous magnetic fields, such as the ones used for the drive field in MPI. Methods: Magnetostimulation thresholds were measured in the arms of six healthy subjects (age: 27 ± 5 yr). Each experiment comprised testing the thresholds at eight different pulse durations between 2 and 125 ms at a single frequency, which took approximately 30–40 min/subject. A total of 34 experiments were performed at three different frequencies: 1.2, 5.7, and 25.5 kHz. A solenoid coil providing homogeneous magnetic field was used to induce stimulation, and the field amplitude was measured in real time. A pre-emphasis based pulse shaping method was employed to accurately control the pulse durations. Subjects reported stimulation via a mouse click whenever they felt a twitching/tingling sensation. A sigmoid function was fitted to the subject responses to find the threshold at a specific frequency and duration, and the whole procedure was repeated at all relevant frequencies and pulse durations. Results: The magnetostimulation limits decreased with increasing pulse duration (T{sub pulse}). For T{sub pulse} < 18 ms, the thresholds were significantly higher than at the longest pulse durations (p < 0.01, paired Wilcoxon signed-rank test). The normalized magnetostimulation threshold (B{sub Norm}) vs duration curve at all three frequencies agreed almost identically, indicating that the observed effect is independent of the operating frequency. At the shortest pulse duration (T{sub pulse} ≈ 2 ms), the thresholds were approximately 24% higher than at the asymptotes. The thresholds decreased to within 4% of their asymptotic values for T{sub pulse} > 20 ms. These trends were well characterized (R{sup 2} = 0.78) by a stretched exponential function given by B{sub Norm}=1+αe{sup −(T{sub p}{sub u}{sub l}{sub s}{sub e}/β){sup γ}}, where the fitted parameters were α = 0.44, β = 4.32, and γ = 0.60. Conclusions: This work shows for the first time that the magnetostimulation thresholds decrease with increasing pulse duration, and that this effect is independent of the operating frequency. Normalized threshold vs duration trends are almost identical for a 20-fold range of frequencies: the thresholds are significantly higher at short pulse durations and settle to within 4% of their asymptotic values for durations longer than 20 ms. These results emphasize the importance of matching the human-subject experiments to the imaging conditions of a particular setup. Knowing the dependence of the safety limits to all contributing factors is critical for increasing the time-efficiency of imaging systems that utilize time-varying magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spin-filter tunneling in superconducting mesa structures with a ferromagnetic manganite interlayer

We have studied the current transport and magnetism in epitaxial hybrid superconducting mesa structures consisting of a cuprate superconductor and superconducting niobium with a manganite LaMnO{sub 3} (LMO) interlayer. We have shown experimentally using magnetic resonance that the magnetization, magnetic anisotropy parameters, and transition temperature to the ferromagnetic state of the interlayer of the structures are analogous to those of an autonomous LMO film grown on a neodymium gallate substrate. The estimate of the barrier height obtained from the dependence of the characteristic resistance of mesa structures on the interlayer thickness has shown the barrier height variation with the thickness in the range of 5–30 mV. The temperature dependences of the conductivity of the mesa structure in the range between superconducting transition temperatures of the superconductors can be described in the theory taking into account the d-wave nature of the superconductivity for one of the electrodes and the spin-filtering of carriers passing through the tunnel interlayer. Spin-filtering is confirmed by the tunnel magnetoresistance and the high sensitivity of mesa structures to a weak external magnetic field in a voltage interval smaller than the gap of niobium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spectroscopic Approaches for Phosphorus Speciation in Soils and other Environmental Systems

In the past decades, environmental scientists have become increasingly involved in developing novel approaches for applying emerging spectroscopic techniques to complex environmental matrices. The objective of this review is to convey the most common chemical species of phosphorus reported for soils, sediments, model systems, and waste materials based on analyses by four spectroscopic techniques: X-ray absorption near-edge structure, nuclear magnetic resonance, Fourier transform infrared spectroscopy, and Raman spectroscopy. Unique information is provided by each technique at a level of specificity that depends in part on matrix complexity. The X-ray absorption near-edge structure and nuclear magnetic resonance techniques reveal inorganic and organic P species in intact environmental matrices or in chemical extracts, whereas the Fourier transform infrared and Raman techniques can provide more specific bonding information about mineral or adsorbed P species in model analogs of matrix components. The most common P species in soils and sediments as indicated by spectroscopy are hydroxyapatite and octacalcium phosphate minerals, phosphate adsorbed on Fe- and Al-oxides, pyrophosphates and polyphosphates, phosphate mono- and di-esters, and phosphonates. Continued advancements in spectroscopic methods should improve speciation-based models of P mobilization and transformations in the environment.

54 ENVIRONMENTAL SCIENCES↗

Paramagnetic resonance and susceptibility of ilmenite, FeTiO3 crystal

Large high-purity single crystals of FeTiO3 with ilmenite structure have been grown from a stoichiometric melt of Fe2O3 and TiO2 under an inert atmosphere using the modified Czochralski technique. Susceptibility and X-band paramagnetic resonance studies have been performed. Susceptibility measurements indicate a Neel temperature of about 59 K. The paramagnetic resonance spectrum for magnetic field perpendicular to the crystal c axis consists of a portion of a single, very intense approximately Lorentzian absorption line with its peak at about 600 G and half width at half maximum almost 1200 G. The absorption extends to zero magnetic field. For magnetic field approximately parallel to the c axis, the paramagnetic absorption is much smaller and may be considered a superposition of two approximately Lorentzian line shapes. The magnetic resonance measurements indicate a weak temperature dependence and large angular anisotropy.

Mcdonald, P. F.↗

Integration of Three-Dimensional Rotational Angiography in Radiosurgical Treatment Planning of Cerebral Arteriovenous Malformations

Purpose: Accuracy in delineating the target volume is a major issue for successful stereotactic radiosurgery for arteriovenous malformations. The aim of the present study was to describe a method to integrate three-dimensional (3D) rotational angiography ( (3DRA)) into CyberKnife treatment planning and to investigate its potential advantages compared with computed tomography angiography (CTA) and magnetic resonance angiography. Methods and Materials: A total of 20 patients with a diagnosis of cerebral arteriovenous malformation were included in the present study. All patients underwent multislice computed tomography and 3D-volumetric CTA, (3DRA), and 3D magnetic resonance angiography. The contouring of the target and critical volumes was done separately using CTA and thereafter directly using (3DRA). The composite, conjoint, and disjoint volumes were measured. Results: The use of CTA or (3DRA) resulted in significant differences in the target and critical volumes. The target volume averaged 3.49 {+-} 3.01 mL measured using CTA and 3.26 {+-} 2.93 mL measured using (3DRA), for a difference of 8% (p < .05). The conjoint and disjoint volume analysis showed an 88% volume overlap. The qualitative evaluation showed that the excess volume obtained using CTA was mostly tissue surrounding the nidus and venous structures. The mean contoured venous volume was 0.67 mL measured using CTA and 0.88 mL (range, 0.1-2.7) measured using (3DRA) (p < .05). Conclusions: (3DRA) is a volumetric angiographic study that can be integrated into computer-based treatment planning. Although whether (3DRA) provides superior accuracy has not yet been proved, its high spatial resolution is attractive and offers a superior 3D view. This allows a better 3D understanding of the target volume and distribution of the radiation doses within the volume. Additional technical efforts to improve the temporal resolution and the development of software tools aimed at improving the performance of 3D contouring are warranted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Structural and magnetic phase transitions near optimal superconductivity in BaFe 2 (As 1-x P x ) 2

In this study, we use nuclear magnetic resonance (NMR), high-resolution x-ray and neutron scattering to study structural and magnetic phase transitions in phosphorus-doped BaFe 2 (As 1-x P x ) 2 . Thus, previous transport, NMR, specific heat, and magnetic penetration depth measurements have provided compelling evidence for the presence of a quantum critical point (QCP) near optimal superconductivity at x = 0.3. However, we show that the tetragonal-to-orthorhombic structural (T s ) and paramagnetic to antiferromagnetic (AF, T N ) transitions in BaFe 2 (As 1-x P x ) 2 are always coupled and approach to T N ≈ T s ≥ T c (≈ 29 K) for x = 0.29 before vanishing abruptly for x ≥ 0.3. These results suggest that AF order in BaFe 2 (As 1-x P x ) 2 disappears in a weakly first order fashion near optimal superconductivity, much like the electron-doped iron pnictides with an avoided QCP.

36 MATERIALS SCIENCE↗

Spin dynamics simulation of electron spin relaxation in Ni{sup 2+}(aq)

The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix. We demonstrate the approach by simulating the relaxation of electron spin in an aqueous solution of Ni{sup 2+} ion. The spin-lattice (T{sub 1}) and spin-spin (T{sub 2}) relaxation rates are extracted directly from the simulations of the time dependence of the longitudinal and transverse magnetization, respectively. Good agreement with the available, indirectly obtained experimental data is obtained by our method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing Non-Equilibrium Pair-Breaking and Quasiparticle Dynamics in Nb Superconducting Resonators Under Magnetic Fields

We conducted a comprehensive study of the non-equilibrium dynamics of Cooper pair breaking, quasiparticle (QP) generation, and relaxation in niobium (Nb) cut from superconducting radio-frequency (SRF) cavities, as well as various Nb resonator films from transmon qubits. Using ultrafast pump–probe spectroscopy, we were able to isolate the superconducting coherence and pair-breaking responses. Our results reveal both similarities and notable differences in the temperature- and magnetic-field-dependent dynamics of the SRF cavity and thin-film resonator samples. Moreover, femtosecond-resolved QP generation and relaxation under an applied magnetic field reveals a clear correlation between non-equilibrium QPs and the quality factor of resonators fabricated by using different deposition methods, such as DC sputtering and high-power impulse magnetron sputtering. These findings highlight the pivotal influence of fabrication techniques on the coherence and performance of Nb-based quantum devices, which are vital for applications in superconducting qubits and high-energy superconducting radio-frequency applications.

43 PARTICLE ACCELERATORS↗

Fano resonances in magnetic metamaterials

We study the scattering of magnetoinductive plane waves by internal (external) capacitive (inductive) defects coupled to a one-dimensional split-ring resonator array. We examine a number of simple defect configurations where Fano resonances occur and study the behavior of the transmission coefficient as a function of the controllable external parameters. We find that for embedded capacitive defects, the addition of a small amount of coupling to second neighbors is necessary for the occurrence of Fano resonance. For external inductive defects, Fano resonances are commonplace, and they can be tuned by changing the relative orientation or distance between the defect and the SSR array.

36 MATERIALS SCIENCE↗

Portable MRI developed at Los Alamos

Scientists at Los Alamos National Laboratory are developing an ultra-low-field Magnetic Resonance Imaging (MRI) system that could be low-power and lightweight enough for forward deployment on the battlefield and to field hospitals in the World's poorest regions. "MRI technology is a powerful medical diagnostic tool," said Michelle Espy, the Battlefield MRI (bMRI) project leader, "ideally suited for imaging soft-tissue injury, particularly to the brain." But hospital-based MRI devices are big and expensive, and require considerable infrastructure, such as large quantities of cryogens like liquid nitrogen and helium, and they typically use a large amount of energy. "Standard MRI machines just can't go everywhere," said Espy. "Soldiers wounded in battle usually have to be flown to a large hospital and people in emerging nations just don't have access to MRI at all. We've been in contact with doctors who routinely work in the Third World and report that MRI would be extremely valuable in treating pediatric encephalopathy, and other serious diseases in children." So the Los Alamos team started thinking about a way to make an MRI device that could be relatively easy to transport, set up, and use in an unconventional setting. Conventional MRI machines use very large magnetic fields that align the protons in water molecules to then create magnetic resonance signals, which are detected by the machine and turned into images. The large magnetic fields create exceptionally detailed images, but they are difficult and expensive to make. Espy and her team wanted to see if images of sufficient quality could be made with ultra-low-magnetic fields, similar in strength to the Earth's magnetic field. To achieve images at such low fields they use exquisitely sensitive detectors called Superconducting Quantum Interference Devices, or SQUIDs. SQUIDs are among the most sensitive magnetic field detectors available, so interference with the signal is the primary stumbling block. "SQUIDs are so sensitive they'll respond to a truck driving by outside or a radio signal 50 miles away," said Al Urbaitis, a bMRI engineer. The team's first generation bMRI had to be built in a large metal housing in order to shield it from interference. Now the Los Alamos team is working in the open environment without the large metal housing using a lightweight series of wire coils that surround the bMRI system to compensate the Earth’s magnetic field. In the future, the field compensation system will also function similar to noise-cancelling headphones to eradicate invading magnetic field signals on-the-fly.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Structure and magnetic properties of SiO{sub 2}/PCL novel sol–gel organic–inorganic hybrid materials

Organic–inorganic nanocomposite materials have been synthesized via sol–gel. They consist of an inorganic SiO{sub 2} matrix, in which different percentages of poly(ε-caprolactone) (PCL) have been incorporated. The formation of H-bonds among the carbonyl groups of the polymer chains and Si–OH group of the inorganic matrix has been proved by means of Fourier transform infrared spectroscopy (FT-IR) analysis and has been confirmed by solid-state nuclear magnetic resonance (NMR). X-Ray diffraction (XRD) analysis highlighted the amorphous nature of the synthesized materials. Scanning electron microscope (SEM) micrograph and atomic force microscope (AFM) topography showed their homogeneous morphology and nanostructure nature. Considering the opportunity to synthesize these hybrid materials under microgravity conditions by means of magnetic levitation, superconducting quantum interference device (SQUID) magnetometry has been used to quantify their magnetic susceptibility. This measure has shown that the SiO{sub 2}/PCL hybrid materials are diamagnetic and that their diamagnetic susceptibility is independent of temperature and increases with the PCL amount. - Graphical abstract: Characterization and magnetic properties of SiO{sub 2}/PCL organic–inorganic hybrid materials synthesized via sol–gel. FT-IR, Fourier transform infrared spectroscopy; solid-state NMR: solid-state nuclear magnetic resonance; SQUID: superconducting quantum interference device. - Highlights: • Sol–gel synthesis of SiO{sub 2}/PCL amorphous class I organic–inorganic hybrid materials. • FT-IR and NMR analyses show the hydrogen bonds formation between SiO{sub 2} and PCL. • AFM and SEM analyses confirm that the SiO{sub 2}/PCL are homogenous hybrid materials. • The SQUID measures show that the simples are diamagnetic. • Diamagnetic susceptibility of SiO{sub 2}/PCL materials increases with the PCL amount.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MIDA: A Multimodal Imaging-Based Detailed Anatomical Model of the Human Head and Neck

Computational modeling and simulations are increasingly being used to complement experimental testing for analysis of safety and efficacy of medical devices. Multiple voxel- and surface-based whole- and partial-body models have been proposed in the literature, typically with spatial resolution in the range of 1–2 mm and with 10–50 different tissue types resolved. We have developed a multimodal imaging-based detailed anatomical model of the human head and neck, named “MIDA”. The model was obtained by integrating three different magnetic resonance imaging (MRI) modalities, the parameters of which were tailored to enhance the signals of specific tissues: i) structural T1- and T2-weighted MRIs; a specific heavily T2-weighted MRI slab with high nerve contrast optimized to enhance the structures of the ear and eye; ii) magnetic resonance angiography (MRA) data to image the vasculature, and iii) diffusion tensor imaging (DTI) to obtain information on anisotropy and fiber orientation. The unique multimodal high-resolution approach allowed resolving 153 structures, including several distinct muscles, bones and skull layers, arteries and veins, nerves, as well as salivary glands. The model offers also a detailed characterization of eyes, ears, and deep brain structures. A special automatic atlas-based segmentation procedure was adopted to include a detailed map of the nuclei of the thalamus and midbrain into the head model. The suitability of the model to simulations involving different numerical methods, discretization approaches, as well as DTI-based tensorial electrical conductivity, was examined in a case-study, in which the electric field was generated by transcranial alternating current stimulation. The voxel- and the surface-based versions of the models are freely available to the scientific community.

59 BASIC BIOLOGICAL SCIENCES↗