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DOE OSTI2015

On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water

Nuclear Magnetic Resonance (NMR) relaxation is sensitive to the local structure and dynamics around the probed nuclei. The Electric Field Gradient (EFG) is the key microscopic quantity to understand the NMR relaxation of quadrupolar ions, such as {sup 7}Li{sup +}, {sup 23}Na{sup +}, {sup 25}Mg{sup 2+}, {sup 35}Cl{sup −}, {sup 39}K{sup +}, or {sup 133}Cs{sup +}. Using molecular dynamics simulations, we investigate the statistical and dynamical properties of the EFG experienced by alkaline, alkaline Earth, and chloride ions at infinite dilution in water. Specifically, we analyze the effect of the ionic charge and size on the distribution of the EFG tensor and on the multi-step decay of its auto-correlation function. The main contribution to the NMR relaxation time arises from the slowest mode, with a characteristic time on the picosecond time scale. The first solvation shell of the ion plays a dominant role in the fluctuations of the EFG, all the more that the ion radius is small and its charge is large. We propose an analysis based on a simplified charge distribution around the ion, which demonstrates that the auto-correlation of the EFG, hence the NMR relaxation time, reflects primarily the collective translational motion of water molecules in the first solvation shell of the cations. Our findings provide a microscopic route to the quantitative interpretation of NMR relaxation measurements and open the way to the design of improved analytical theories for NMR relaxation for small ionic solutes, which should focus on water density fluctuations around the ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Super-X and conventional divertor configurations in MAST-U ohmic L-mode; a comparison facilitated by interpretative modelling

Measurements are presented, alongside corresponding interpretative SOLPS-ITER simulations, of the first MAST-U experiments comparing ohmically heated L-mode fuelling scans in Conventional divertor (CD) and Super-X divertor (SXD) configurations. In experiment, at comparable outer mid-plane separatrix electron density, $n_{e,\textrm{sep,OMP}}$, the maximum lower outer target heat load was found to be a factor 16 $\,\pm\,7$ lower in SXD compared to CD. In simulation, a factor 26.8 reduction was found (slightly higher than the experimental range), suggesting an additional reduction in SXD compared to the factor 9.3 expected from geometric considerations alone. According to the simulations, this additional reduction in the SXD is due to a net radial transport of the energy remaining downstream of the $T_e = 5$ eV location. This energy is carried out of the critical (highest heat load) flux tube by deuterium atoms, demonstrating the importance of a longer legged divertor which provides space for this to occur. Importantly, in both simulation and experiment, the SXD has minimal impact on the upstream n e and T e profiles. Spectral inferences of detachment front movement in SXD compare well between simulation and experiment. In regions of high magnetic field gradient, the parallel movement of the front towards the X-point becomes less sensitive to increasing $n_{e,\textrm{sep,OMP}}$, in qualitative agreement with simplified models and previous predictive simulations. Additional aspects, regarding the target ion flux rollover, upstream separatrix temperature and drift effects, are also presented and discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Nuclear Quadrupole Resonance for Substance Detection

This review paper provides a comprehensive overview of recent advances in nuclear quadrupole resonance (NQR) spectroscopy for substance detection, highlighting its principles, methodologies, and applications. The paper elucidates the fundamental physics underlying NQR spectroscopy, emphasizing the interaction between nuclear quadrupole moments and electric field gradients. It explores the various experimental techniques and instrumentation developments that have enabled the sensitive detection and precise characterization of substances containing quadrupolar nuclei. A significant portion of the survey is dedicated to discussing the diverse applications of NQR spectroscopy, including the detection of explosives, drug pharmaceuticals, and material authentication. Furthermore, the survey examines the challenges and limitations associated with NQR spectroscopy, including issues related to signal-to-noise ratio (SNR), temperature dependency, and substance restrictions. Strategies to overcome these challenges are discussed, offering insights into the future directions of NQR spectroscopy research that includes artificial intelligence (AI), internet of things (IoT) integration, incorporating a cloud database for NQR parameter storage, and multi-modal analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1978

Efficiency of unconstrained minimization techniques in nonlinear analysis

Unconstrained minimization algorithms have been critically evaluated for their effectiveness in solving structural problems involving geometric and material nonlinearities. The algorithms have been categorized as being zeroth, first, or second order depending upon the highest derivative of the function required by the algorithm. The sensitivity of these algorithms to the accuracy of derivatives clearly suggests using analytically derived gradients instead of finite difference approximations. The use of analytic gradients results in better control of the number of minimizations required for convergence to the exact solution.

Kamat, M. P.↗

NASA NTRS1980

Comments on stellar boundary cooling and the reality of supermetallicity

The paper discusses the 'super-metal-rich' (SMR) stars and reexamines Peterson's analysis of the SMR prototype mu Leo (1978) with regard to a postulated error in continuum error. Model atmospheres are used to compute theoretical equivalent widths and to explore the sensitivity of these widths to metallicity, temperature, surface gravity, and microturbulence. It is shown that Peterson's results are sensitive to continuum placement, and that her data does not indicate that the temperature gradient is steeper in mu Leo than in normal giants. It is concluded that the SMR stars are very metal rich and are also somewhat boundary cooled, possibly due to high metallicity.

Deming, D.↗

NASA NTRS1999

Sonic Boom Prediction and Minimization of the Douglas Reference OPT5 Configuration

Conventional CFD methods and grids do not yield adequate resolution of the complex shock flow pattern generated by a real aircraft geometry. As a result, a unique grid topology and supersonic flow solver was developed at Northrop Grumman based on the characteristic behavior of supersonic wave patterns emanating from the aircraft. Using this approach, it was possible to compute flow fields with adequate resolution several body lengths below the aircraft. In this region, three-dimensional effects are diminished and conventional two-dimensional modified linear theory (MLT) can be applied to estimate ground pressure signatures or sonic booms. To accommodate real aircraft geometries and alleviate the burdensome grid generation task, an implicit marching multi-block, multi-grid finite-volume Euler code was developed as the basis for the sonic boom prediction methodology. The Thomas two-dimensional extrapolation method is built into the Euler code so that ground signatures can be obtained quickly and efficiently with minimum computational effort suitable to the aircraft design environment. The loudness levels of these signatures can then be determined using a NASA generated noise code. Since the Euler code is a three-dimensional flow field solver, the complete circumferential region below the aircraft is computed. The extrapolation of all this field data from a cylinder of constant radius leads to the definition of the entire boom corridor occurring directly below and off to the side of the aircraft's flight path yielding an estimate for the entire noise "annoyance" corridor in miles as well as its magnitude. An automated multidisciplinary sonic boom design optimization software system was developed during the latter part of HSR Phase 1. Using this system, it was found that sonic boom signatures could be reduced through optimization of a variety of geometric aircraft parameters. This system uses a gradient based nonlinear optimizer as the driver in conjunction with a computationally efficient Euler CFD solver (NIIM3DSB) for computing the three-dimensional near-field characteristics of the aircraft. The intent of the design system is to identify and optimize geometric design variables that have a beneficial impact on the ground sonic boom. The system uses a simple wave drag data format to specify the aircraft geometry. The geometry is internally enhanced and analytic methods are used to generate marching grids suitable for the multi-block Euler solver. The Thomas extrapolation method is integrated into this system, and hence, the aircraft's centerline ground sonic boom signature is also automatically computed for a specified cruise altitude and yields the parameters necessary to evaluate the design function. The entire design system has been automated since the gradient based optimization software requires many flow analyses in order to obtain the required sensitivity derivatives for each design variable in order to converge on an optimal solution. Hence, once the problem is defined which includes defining the objective function and geometric and aerodynamic constraints, the system will automatically regenerate the perturbed geometry, the necessary grids, the Euler solution, and finally the ground sonic boom signature at the request of the optimizer.

Siclari, Michael J.↗

NASA NTRS2017

Cryogenic Refractive Index of Heraeus Homosil Glass

This paper reports measurements of the refractive index of Homosil (Heraeus) over the wavelength range of 0.34-3.16 microns and temperature range of 120-335 K. These measurements were performed by using the Cryogenic High Accuracy Refraction Measuring System (CHARMS) facility at the NASAs Goddard Space Flight Center. These measurements were in support of an integrated Structural-Thermal-Optical-Performance (STOP) model that was developed for a field-widened Michelson interferometer that is being built and tested for the High Spectral Resolution Lidar (HSRL) project at the NASA Langley Research Center (LaRC). The cryogenic refractive index measurements were required in order to account for the highly sensitivity performance of the HSRL instrument to changes in refractive index with temperature, temperature gradients, thermal expansion, and deformation due to mounting stresses. A dense coverage of the absolute refractive index over the aforementioned wavelength and temperature ranges was used to determine the thermo-optic coefficient (dn/dT) and dispersion relation (dn/d(lamda)) as a function of wavelength and temperature. Our measurements of Homosil will be compared with measurements of other glasses from the fused silica family studied in CHARMS as well as measurements reported elsewhere in literature.

cryogenic↗

NASA NTRS2017

Cryogenic Refractive Index of Heraeus Homosil Glass

This paper reports measurements of the refractive index of Homosil (Heraeus) over the wavelength range of 0.343.16 m and temperature range of 120335 K. These measurements were performed by using the Cryogenic High Accuracy Refraction Measuring System (CHARMS) facility at the NASAs Goddard Space Flight Center. These measurements were in support of an integrated Structural-Thermal-Optical-Performance (STOP) model that was developed for a field-widened Michelson interferometer that is being built and tested for the High Spectral Resolution Lidar (HSRL) project at the NASA Langley Research Center (LaRC). The cryogenic refractive index measurements were required in order to account for the highly sensitivity performance of the HSRL instrument to changes in refractive index with temperature, temperature gradients, thermal expansion, and deformation due to mounting stresses. A dense coverage of the absolute refractive index over the aforementioned wavelength and temperature ranges was used to determine the thermo-optic coefficient (dndT) and dispersion relation (dnd) as a function of wavelength and temperature. Our measurements of Homosil will be compared with measurements of other glasses from the fused silica family studied in CHARMS as well as measurements reported elsewhere in literature.

Homosil↗

NASA NTRSDate not supplied

Sonic Boom Ground Noise Minimization Via the Adjoint Method

A multidisciplinary design optimization methodology to directly minimize the ground-level noise generated by the sonic boom of a high altitude supersonic body is presented. A Cartesian Euler flow solver is coupled with an atmospheric propagation tool to create a ground-noise analysis capability for supersonic bodies. Adjoint formulations for both the flow solver and propagation tool are also coupled to compute sensitivities of shape variations in the body in a highly efficient manner. A gradient-based optimizer is then introduced to forge a valuable design capability. Output-based mesh adaptation that is driven directly by ground-level noise is employed to increase accuracy and provide error estimation. The design method is demonstrated first on a simple axisymmetric body with few design variables to evaluate the efficacy of the optimization scheme. Guided by the results of this initial case, the problem is then repeated with somewhat different design variables to further demonstrate the capabilities of the design method. Finally, the method is applied to a real-world problem by optimizing control surface deflection settings of a low-boom aircraft to minimize ground noise while maintaining trimmed, level flight.

ARMD↗

DOE OSTI2015

Influence of plasma loading in a hybrid muon cooling channel

In a hybrid 6D cooling channel, cooling is accomplished by reducing the beam momentum through ionization energy loss in wedge absorbers and replenishing the momentum loss in the longitudinal direction with gas-filled rf cavities. While the gas acts as a buffer to prevent rf breakdown, gas ionization also occurs as the beam passes through the pressurized cavity. The resulting plasma may gain substantial energy from the rf electric field which it can transfer via collisions to the gas, an effect known as plasma loading. In this paper, we investigate the influence of plasma loading on the cooling performance of a rectilinear hybrid channel. With the aid of numerical simulations we examine the sensitivity in cooling performance and plasma loading to key parameters such as the rf gradient and gas pressure.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

High-Precision Mapping of Diamond Crystal Strain Using Quantum Interferometry

Crystal-strain variation imposes significant limitations on many quantum sensing and information applications for solid-state defect qubits in diamond. Thus, the precision measurement and control of diamond crystal strain is a key challenge. Here, we report diamond strain measurements with a unique set of capabilities, including micron-scale spatial resolution, a millimeter-scale field of view, and a 2-order-of-magnitude improvement in volume-normalized sensitivity over previous work, reaching 5(2)×10 -8 /√Hzμm -3 (with spin-strain coupling coefficients representing the dominant systematic uncertainty). We use strain-sensitive spin-state interferometry on ensembles of nitrogen-vacancy (N-V) color centers in single-crystal bulk diamond with low strain gradients. This quantum interferometry technique provides insensitivity to magnetic-field inhomogeneity from the electronic and nuclear spin bath, thereby enabling long N-V–ensemble electronic spin dephasing times and enhanced strain sensitivity, as well as broadening the potential applications of the technique beyond isotopically enriched or high-purity diamond. We demonstrate the strain-sensitive measurement protocol first on a confocal scanning laser microscope, providing quantitative measurement of sensitivity as well as three-dimensional strain mapping; and second on a wide-field-imaging quantum diamond microscope. Our strain-microscopy technique enables fast, sensitive characterization for diamond material engineering and nanofabrication; as well as diamond-based sensing of strains applied externally, as in diamond anvil cells or embedded diamond stress sensors, or internally, as by crystal damage due to particle-induced nuclear recoils.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Gradient Field Detection Using Interference of Stimulated Microwave Optical Sidebands

Here, we demonstrate that stimulated microwave optical sideband generation using parametric frequency conversion can be utilized as a powerful technique for coherent state detection in atomic physics experiments. The technique has advantages over traditional absorption or polarization rotation-based measurements and enables the isolation of signal photons from probe photons. We outline a theoretical framework that accurately models sideband generation using a density matrix formalism. Using this technique, we demonstrate a novel intrinsic magnetic gradiometer that detects magnetic gradient fields between two spatially separated vapor cells by measuring the frequency of the beat note between sidebands generated within each cell. The sidebands are produced with high efficiency using parametric frequency conversion of a probe beam interacting with 87 Rb atoms in a coherent superposition of magnetically sensitive hyperfine ground states. Interference between the sidebands generates a low-frequency beat note whose frequency is determined by the magnetic field gradient between the two vapor cells. In contrast to traditional gradiometers the intermediate step of measuring the magnetic field experienced by the two vapor cells is unnecessary. We show that this technique can be readily implemented in a practical device by demonstrating a compact magnetic gradiometer sensor head with a sensitivity of 25 fT/cm/ √ Hz with a 4.4 cm baseline, while operating in a noisy laboratory environment unshielded from Earth’s field.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Sensitivity of terrestrial precipitation trends to the structural evolution of sea surface temperatures

Abstract Pronounced intermodel differences in the projected response of land surface precipitation (LSP) to future anthropogenic forcing remain in the Coupled Model Intercomparison Project Phase 5 model integrations. A large fraction of the intermodel spread in projected LSP trends is demonstrated here to be associated with systematic differences in simulated sea surface temperature (SST) trends, especially the representation of changes in (i) the interhemispheric SST gradient and (ii) the tropical Pacific SSTs. By contrast, intermodel differences in global mean SST, representative of differing global climate sensitivities, exert limited systematic influence on LSP patterns. These results highlight the importance to regional terrestrial precipitation changes of properly simulating the spatial distribution of large‐scale, remote changes as reflected in the SST response to increasing greenhouse gases. Moreover, they provide guidance regarding which region‐specific precipitation projections may be potentially better constrained for use in climate change impact assessments.

Anderson, Bruce T.↗

DOE OSTI2019

Precipitation mediates sap flux sensitivity to evaporate demand in the neotropics, Oecologia: Dataset

Using measurements in 34 tree species at seven sites across a precipitation gradient in the neotropics, we determined how the maximum sap flux velocity (vmax) and the VPD threshold at which vmax is reached (VPDmax) vary with precipitation regime (long-term annual precipitation, MAP; seasonal drought intensity, PDRY) and two functional traits related to foliar and wood economics spectra (leaf mass per area, LMA; wood specific gravity, WSG). This study demonstrates that long-term precipitation plays an important role in the sapflux response of humid tropical forests to VPD.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Evidence for spin swapping in an antiferromagnet

Antiferromagnetic insulators offer strategic advantages in spintronic applications because of their negligible stray fields and ultrafast magnetic dynamics. Control of their magnetization and readout of their magnetic state are essential for these applications but remain challenging. In this work, we report the electrical detection of room-temperature magnetization switching in the canted antiferromagnetic insulator LaFeO 3 , capped with a Pt or W overlayer. The observation of a large magneto-thermovoltage with an in-plane temperature gradient suggests that the mechanism is the swapping of spin currents in the antiferromagnet. This effect provides a sensitive electrical probe of the tiny net magnetization in the insulator, which can be manipulated by a magnetic field on the order of 10 mT. Our results highlight a new material class of insulating canted antiferromagnets for spintronics and spin caloritronics and suggests a method for the electrical readout of magnetic signals in an antiferromagnetic insulator. Electrical readout of the state of an antiferromagnet is an important goal for spintronic applications. Now, detection of the electrical voltage created by a thermal gradient in a canted antiferromagnet suggests a route for achieving this goal.

42 ENGINEERING↗

NASA NTRS2004

Employing Sensitivity Derivatives for Robust Optimization under Uncertainty in CFD

A robust optimization is demonstrated on a two-dimensional inviscid airfoil problem in subsonic flow. Given uncertainties in statistically independent, random, normally distributed flow parameters (input variables), an approximate first-order statistical moment method is employed to represent the Computational Fluid Dynamics (CFD) code outputs as expected values with variances. These output quantities are used to form the objective function and constraints. The constraints are cast in probabilistic terms; that is, the probability that a constraint is satisfied is greater than or equal to some desired target probability. Gradient-based robust optimization of this stochastic problem is accomplished through use of both first and second-order sensitivity derivatives. For each robust optimization, the effect of increasing both input standard deviations and target probability of constraint satisfaction are demonstrated. This method provides a means for incorporating uncertainty when considering small deviations from input mean values.

Newman, Perry A.↗

DOE OSTI2018

Individually Dispersed Gold Nanoshell-Bearing Cellulose Nanocrystals with Tailorable Plasmon Resonance

Cellulose nanocrystals (CNCs) can be attractive templates for the generation of functional inorganic/organic nanoparticles, given their fine sizes, aspect ratios, and sustainable worldwide availability in abundant quantities. Here we present for the first time a scalable, surfactant-free, tailorable wet chemical process for converting commercially-available CNCs into individual aspected gold nanoshell-bearing particles with tunable surface plasmon resonance bands. Using a rational cellulose functionalization approach, stable suspensions of positively-charged CNCs have been generated. Continuous, conductive, nanocrystalline gold coatings were then applied to the individual, electrostatically-stabilized CNCs via decoration with 1-3 nm diameter gold particles followed by electroless gold deposition. Optical analyses indicated that these core-shell nanoparticles exhibited two surface plasmon absorbance bands, with one located in the visible range (near 550 nm) and the other at near infrared wavelengths. Here, the near IR band possessed a peak maximum wavelength that could be tuned over a wide range (1000-1300 nm) by adjusting the gold coating thickness. The bandwidth and wavelength of the peak maximum of the near IR band were also sensitive to the particle size distribution and could be further refined by fractionation using viscosity gradient centrifugation.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Optimizing injection for the storage ring proton-EDM experiment

The proposed proton electric dipole moment (pEDM) experiment at Brookhaven National Laboratory (BNL), to be built inside the alternating gradient synchrotron (AGS) tunnel, aims to measure the proton’s electric dipole moment with a sensitivity of 10 −29 𝑒 cm. This paper presents the design of the injection line from the AGS booster to the pEDM storage ring, utilizing portions of the existing booster-to-AGS (BtA) transfer line. Building on the symmetric-hybrid lattice design [, Comprehensive symmetric-hybrid ring design for a proton-EDM experiment at below 10 −29 𝑒 cm, Phys. Rev. D 105, 032001 (2022)], our study emphasizes rigorous optics matching, detailed particle and spin tracking, and systematic error mitigation essential for achieving a target sensitivity of 10 −29 𝑒 cm. This design preserves the proton’s vertical spin orientation within ±20 mrad, a critical requirement for the pEDM measurement. Particle and spin tracking simulations using the ray-tracing code Zgoubi [F. Méot, Zgoubi users’ guide, Technical Report, Brookhaven National Laboratory (BNL), Relativistic Heavy Ion Collider (RHIC), Upton, NY, 2012] validate the design’s performance, demonstrating its feasibility for this precision experiment. The simulation results demonstrate that both clockwise (CW) and counterclockwise (CCW) injection lines meet the stringent beam envelope and polarization requirements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗