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At least 865 records · Page 48

Oxygenate Production from Plasma-Activated Reaction of CO 2 and Ethane

Upgrading ethane with CO 2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Non-thermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C 1 -C 5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO 2 under mild conditions.

54 ENVIRONMENTAL SCIENCES↗

Non-Conventional Applications of Computerized Tomography: Analysis of Solid Dosage Forms Produced by Pharmaceutical Industry

X-ray computed tomography (CT) refers to the cross-sectional imaging of an object measuring the transmitted radiation at different directions. In this work, we describe a non-conventional application of computerized tomography: visualization and improvements in the understanding of some internal structural features of solid dosage forms. A micro-CT X-ray scanner, with a minimum resolution of 30 mum was used to characterize some pharmaceutical tablets, granules, controlled-release osmotic tablet and liquid-filled soft-gelatin capsules. The analysis presented in this work are essentially qualitative, but quantitative parameters, such as porosity, density distribution, tablets dimensions, etc. could also be obtained using the related CT techniques.

07 ISOTOPE AND RADIATION SOURCES↗

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗

Magnetars and axion-like particles: probes with the hard X-ray spectrum

Quiescent hard X-ray and soft gamma-ray emission from neutron stars constitute a promising frontier to explore axion-like-particles (ALPs). ALP production in the core peaks at energies of a few keV to a few hundreds of keV; subsequently, the ALPs escape and convert to photons in the magnetosphere. The emissivity goes as ~T 6 while the conversion probability is enhanced for large magnetic fields, making magnetars, with their high core temperatures and strong magnetic fields, ideal targets for probing ALPs. We compute the energy spectrum of photons resulting from conversion of ALPs in the magnetosphere and then compare it against hard X-ray data from NuSTAR, INTEGRAL, and XMM-Newton, for a set of eight magnetars for which such data exists. Upper limits are placed on the product of the ALP-nucleon and ALP-photon couplings. For the production in the core, we perform a calculation of the ALP emissivity in degenerate nuclear matter modeled by a relativistic mean field theory. The reduction of the emissivity due to improvements to the one-pion exchange approximation is incorporated, as is the suppression of the emissivity due to proton superfluidity in the neutron star core. A range of core temperatures is considered, corresponding to different models of the steady heat transfer from the core to the stellar surface. For the subsequent conversion, we solve the coupled differential equations mixing ALPs and photons in the magnetosphere. The conversion occurs due to a competition between the dipolar magnetic field and the photon refractive index induced by the external magnetic field. Semi-analytic expressions are provided alongside the full numerical results. Furthermore, we also present an analysis of the uncertainty on the axion limits we derive due to the uncertainties in the magnetar masses, nuclear matter equation of state, and the proton superfluid critical temperature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Tri-Port Current-Source Soft-Switching Medium-Voltage String Inverter for Large-Scale Solar-Plus-Storage Farms

This article presents a tri-port current-source soft-switching medium-voltage string inverter (TMVSI) to reduce the Levelized cost of energy (LCOE) of large-scale solar-plus-storage (SPS) farms. Throughout this work, the topology, operating principle, circuit simulation, control, and hardware design of the TMVSI are introduced. In addition, three key challenges compromising the performance of the TMVSI are addressed in this article. First, a new feed-forward compensation for model predictive control of the TMVSI is proposed to compensate for sampling and computational delay and high dc-link ripple with low computational cost and high scalability. Second, the use of laminated permanent magnets is proposed to reduce the losses of the MV medium-frequency transformer (MFT) in the TMVSI while increasing its saturation current. Finally, an improved U-shape winding pattern is proposed to decrease the leakage inductance of the MV MFT and reduce the voltage stress across semiconductor switches without adding cost or complexity. Here, the effectiveness of the TMVSI is validated by experiments at up to 20kW/500V in different test cases with custom-built prototypes. The contributions of this work make the TMVSI a viable solution to SPS farms and unleash its potential for LCOE reduction.

14 SOLAR ENERGY↗

Molecular Mechanisms of Bacterial Mercury Transformation

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Defining the factors that determine the relative affinities of different ligands for the mercuric ion, Hg2+, is critical to understanding its speciation, transformation, and bioaccumulation in the environment. Here, we used quantum chemistry to dissect the relative binding free energies for a series of inorganic anion complexes of Hg2+. The results show that, whereas in the gas phase the binding affinity of two identical anionic ligands (forming HgL2) increases with ligand (L–) hardness, in contrast, in the aqueous phase the affinity increases with ligand softness. This switch in affinity upon hydration is shown to result mostly from interactions with only a small number (e.g. one or two) of water molecules. The results yield a clear, robust periodic trend within the chalcogenide and halide groups and are in agreement with the well-known experimentally observed preference of Hg2+ for soft ligands. By comparing the Hg2+ binding of one with two anions, the gas phase preferences are found to arise from the enhancement of reactivity of the cationic complex (HgL+) with the hardness of L–. The approach establishes a theoretical basis for understanding Hg speciation in the biosphere.

54 ENVIRONMENTAL SCIENCES↗

Scalable Screening of Soft Matter: A Case Study of Mixtures of Ionic Liquids and Organic Solvents

Room-temperature ionic liquids (RTILs) are a class of organic salts that are liquid at room temperature. Their physiochemical properties, including low vapor pressure and wide electrochemical stability window, have expedited their use as electrolytes in many electrochemical applications; yet, the slow transport properties of many RTILs have limited their utility in some applications. This issue is often mitigated by solvating ionic liquids in neutral organic solvents. To date, however, solvent interactions have only been explored for a small number of solvents, particularly acetonitrile and propylene carbonate, at only a few compositions. Here, we use molecular dynamics simulations in the context of a computational screening approach to study mixtures of ionic liquids in many different solvents at a range of concentrations. Building on prior work, we again find that ionic liquid diffusivity increases monotonically with greater solvent concentration. In contrast to prior work, we find that pure solvent diffusivity, not polarity, is the most influential solvent property on mixture behavior. We also explore the concentration dependence of ionic conductivity and find maxima at intermediate concentrations. Experimental conductivity measurements, inspired by the computational screening study, support this observation with qualitatively consistent results. These results can further guide the selection of solvents for electrochemical applications of RTILs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Risks of secondary malignancies with heterotopic bone radiation therapy for patients younger than 40 years

Heterotopic ossification (HO) of the bone is defined as a benign condition in which abnormal bone formation occurs in soft tissue. One of the most common prophylactic treatments for HO is radiation therapy (RT). This study retrospectively reviewed 20 patients younger than the age of 40 who received radiation to prevent HO in a single fraction of 7 Gray. The purpose of this study is to assess the risk of a second malignancy in these patients by recreating their treatment fields and contouring organs at risk to estimate the radiation dose absorbed by normal tissues outside the radiation treatment field. Diagnostic computed tomography (CT) scans for each patient were used to recreate treatment fields and to calculate dose to structures of interest. The distance from the field edge to each structure and its depth was recorded. Dose measurements in a water phantom were performed for the range of depths, distances, and field sizes used in the actual treatment plans. Computer-generated doses were compared to estimates based on measurement. The structure dose recorded was the higher dose generated between the 2 methods. Scatter dose was recorded to the rectum, bladder, sigmoid colon, small bowel, ovaries and utero-cervix in female patients, and prostate and gonads in male patients. In some patients, there is considerable dose received by certain organs from scatter because of their proximity to the radiation field. The average dose to the ovarian region was 4.125 Gy with a range of 1.085 to 6.228 Gy. The risk estimate for these patients ranged from 0.16% to 0.93%. The average total lifetime risk estimate for the bladder in all patients is 0.22% and the average total lifetime risk estimate for the remainder organs in all patients is 1.25%. In conclusions, proper shielding created from multileaf collimators (MLCs), blocks, and shields should always be used when possible.

61 RADIATION PROTECTION AND DOSIMETRY↗

MO-AB-BRA-04: Correct Identification of Low-Attenuation Intracranial Hemorrhage and Calcification Using Dual-Energy Computed Tomography in a Phantom System

Purpose: Intracranial hemorrhage and calcification with Single-Energy CT (SECT) attenuation below 100HU cannot be reliably identified using currently clinically available means. Calcification is typically benign but hemorrhage can carry a risk of intracranial bleeding and contraindicate use of anticoagulant therapies. A biologically-relevant phantom was used to investigate identification of unknown intracranial lesions using dual-energy CT (DECT) as a verification of prior lesion differentiation results. Methods: Prior phantom work investigating calcification and hemorrhage differentiation resulted in 3D-DECT raw data (water density, calcium density, 68keV) for a range of DECT protocol variations: image thicknesses (1.25, 2.5, 3.75, 5mm), CTDIvol (36.7 to 132.6mGy) and reconstruction algorithms (Soft, Standard, Detail). Acquisition-specific raw data were used to create a plane of optimal differentiation based on the geometric bisector of 3D-linear regression of the two lesion distributions. Verification hemorrhage and calcification lesions, ranging in size from 0.5 to 1.5cm, were created at varying attenuation from 50 to 100HU. Lesions were inserted into a biologically-relevant brain phantom and scanned using SECT (3.75mm images, Standard, 67mGy) and a range of DECT protocols (3.75mm images, Standard, [67, 105.6, 132.6mGy]). 3D-DECT data were collected and blinded for analysis. The 3D-DECT distribution of the lesion was then compared to the acquisition-matched geometric bisector plane and the mean lesion value’s position relative to the plane, indicating lesion identity, and the percentage of voxels on the identified side of the plane, indicating identification confidence, were derived. Results: 98% of the 120 lesions investigated were identified correctly as hemorrhage or calcification. 74% were identified with greater than 80% confidence. Increases in CTDIvol and lesion diameter were associated with increased identification confidence. Conclusion: Intracranial lesions of unknown etiology were identified with 80% confidence for 74% of lesions investigated. These phantom data suggest that the identification of intracranial lesions below 100HU is clinically feasible using DECT. This research was conducted at the MD Anderson Center for Advanced Biomedical Imaging in-part with equipment support from General Electric Healthcare.

60 APPLIED LIFE SCIENCES↗

First-Principles Characterization of Surface Phonons of Halide Perovskite CsPbI 3 and Their Role in Stabilization

The stability of halide perovskites has been a long-standing issue for their real-world application. Approaches to improve stability include nanostructuring, dimensionality reduction, and strain engineering, where surfaces play an important role in the formation of a stable structure. To understand the mechanism we compute the lattice dynamics of the surface of CsPbI 3 using density functional theory. We demonstrate, for the first time, that CsPbI 3 crystals exhibit surface phonons that are localized on the outermost layers of the slabs, and we perform a complete symmetry characterization including an identification of the Raman/IR active modes. These surface phonons are present in the optically active cubic phase but are absent in the optically inactive "yellow" phase. Furthermore, we show that the surface suppresses bulk instabilities by hardening soft modes of the bulk cubic phase, resulting in phase stabilization and quenching of dynamical disorder. Finally, this study is fundamental for understanding the structural behavior of halide perovskite materials with high surface area-to-volume ratios, and for guiding stabilization strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physical conditions in the solar corona during flarelike events

Soft X-ray images of the sun obtained with the S-056 telescope aboard Skylab are used to investigate physical conditions in the X-ray-emitting coronal plasma during flarelike events. Temporal and spatial variations in the density and temperature of the main X-ray source during a flare are determined along with the total radiative energy emitted by an observed loop system. Models for heat sources and energy balance are analyzed, radiative as well as conductive energy losses are computed, and an attempt is made to develop a self-consistent model of the observed X-ray event. It is concluded that: (1) loop tips constitute the source of the maximum X-ray flux; (2) conductive losses exceed radiative losses by several orders of magnitude; (3) energy (and possibly new matter) is added at loop tips; and (4) the most intense X-ray structures are located in areas where the magnetic field has a small radius of curvature and the axis of a loop sequence changes direction.

Vorpahl, J. A.↗

Magnetohydrodynamic simulation of the coronal transient associated with the solar limb flare of 1980, June 29, 18:21 UT

The spatial and temporal behavior of excess and depleted density regions of the coronal transient accompanying the west limb solar flare of 18:21 UT on June 29, 1980, is modeled mathematically on the basis of SMM-X-ray-polychrometer data, and the results are compared to observations made with the radio spectrograph at Harvard Radio Astronomy Station at Fort Davis and with the NCAR/HAO Mark III K-coronameter at Mauna Loa. Input data for the model include T(max) = about 20 x 10 to the 6th K, n(max) = about 4 x 10 to the 11th/cu cm, and an assumed ejection velocity of 200 km/sec. Computations using an improved 2D nonplane MHD model are carried out for locally open and closed magnetic topologies. The spatially wide, large-amplitude, temporarily steepened MHD wave predicted by the model for both magnetic topologies is shown to agree well with the observations, except that the predicted density enhancement exceeded observed values by at least 50 percent for the closed field and by a factor of 3 for the open field. This discrepancy is seen as an indication that the mass emitting soft X-rays was confined in closed-field regions near the sun during the obervation period.

Wu, S. T.↗

Atomic Scale Crystal Field Mapping of Polar Vortices in Oxide Superlattices

Polar vortices in oxide superlattices can be utilized as potential candidates for data storage applications due to their unique polarization topologies. The structure and dipole arrangement in polar vortices has been studied via X-ray scattering techniques, (scanning) transmission electron microscopy ((S)/TEM) and computational calculations. However, the fundamental correlation between the atomic structure and the electronic structure (which is manifested in the chemical bonding) has heretofore not been explored. Further, The hybridization between nominally empty $\textit{d}$ orbitals on the B-site with the occupied O 2$\textit{p}$ orbitals favors the condensation of a polar (ferroelectric) state in $\textit{AB}$O 3 perovskite oxides. The complex, continuously rotating local polarization texture of the vortices, in turn, can result in especially intricate $\textit{d}$- orbital interactions. Soft X-ray spectroscopy can probe these interactions at the transition metal $\textit{L}$-edge, but these techniques do not have the spatial resolution to resolve variations within one vortex (~5 nm region). Electron energy loss spectroscopy (EELS) in the STEM mode uses inelastically scattered electrons to probe the core-shell excitations (empty density of states) of transition metals at atomic resolution.

74 ATOMIC AND MOLECULAR PHYSICS↗

Real-time x-ray fluoroscopy-based catheter detection and tracking for cardiac electrophysiology interventions

Purpose: X-ray fluoroscopically guided cardiac electrophysiology (EP) procedures are commonly carried out to treat patients with arrhythmias. X-ray images have poor soft tissue contrast and, for this reason, overlay of a three-dimensional (3D) roadmap derived from preprocedural volumetric images can be used to add anatomical information. It is useful to know the position of the catheter electrodes relative to the cardiac anatomy, for example, to record ablation therapy locations during atrial fibrillation therapy. Also, the electrode positions of the coronary sinus (CS) catheter or lasso catheter can be used for road map motion correction.Methods: In this paper, the authors present a novel unified computational framework for image-based catheter detection and tracking without any user interaction. The proposed framework includes fast blob detection, shape-constrained searching and model-based detection. In addition, catheter tracking methods were designed based on the customized catheter models input from the detection method. Three real-time detection and tracking methods are derived from the computational framework to detect or track the three most common types of catheters in EP procedures: the ablation catheter, the CS catheter, and the lasso catheter. Since the proposed methods use the same blob detection method to extract key information from x-ray images, the ablation, CS, and lasso catheters can be detected and tracked simultaneously in real-time.Results: The catheter detection methods were tested on 105 different clinical fluoroscopy sequences taken from 31 clinical procedures. Two-dimensional (2D) detection errors of 0.50 {+-} 0.29, 0.92 {+-} 0.61, and 0.63 {+-} 0.45 mm as well as success rates of 99.4%, 97.2%, and 88.9% were achieved for the CS catheter, ablation catheter, and lasso catheter, respectively. With the tracking method, accuracies were increased to 0.45 {+-} 0.28, 0.64 {+-} 0.37, and 0.53 {+-} 0.38 mm and success rates increased to 100%, 99.2%, and 96.5% for the CS, ablation, and lasso catheters, respectively. Subjective clinical evaluation by three experienced electrophysiologists showed that the detection and tracking results were clinically acceptable.Conclusions: The proposed detection and tracking methods are automatic and can detect and track CS, ablation, and lasso catheters simultaneously and in real-time. The accuracy of the proposed methods is sub-mm and the methods are robust toward low-dose x-ray fluoroscopic images, which are mainly used during EP procedures to maintain low radiation dose.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

WE-D-BRF-05: Quantitative Dual-Energy CT Imaging for Proton Stopping Power Computation

Purpose: To extend the two-parameter separable basis-vector model (BVM) to estimation of proton stopping power from dual-energy CT (DECT) imaging. Methods: BVM assumes that the photon cross sections of any unknown material can be represented as a linear combination of the corresponding quantities for two bracketing basis materials. We show that both the electron density (ρe) and mean excitation energy (Iex) can be modeled by BVM, enabling stopping power to be estimated from the Bethe-Bloch equation. We have implemented an idealized post-processing dual energy imaging (pDECT) simulation consisting of monogenetic 45 keV and 80 keV scanning beams with polystyrene-water and water-CaCl2 solution basis pairs for soft tissues and bony tissues, respectively. The coefficients of 24 standard ICRU tissue compositions were estimated by pDECT. The corresponding ρe, Iex, and stopping power tables were evaluated via BVM and compared to tabulated ICRU 44 reference values. Results: BVM-based pDECT was found to estimate ρe and Iex with average and maximum errors of 0.5% and 2%, respectively, for the 24 tissues. Proton stopping power values at 175 MeV, show average/maximum errors of 0.8%/1.4%. For adipose, muscle and bone, these errors result range prediction accuracies less than 1%. Conclusion: A new two-parameter separable DECT model (BVM) for estimating proton stopping power was developed. Compared to competing parametric fit DECT models, BVM has the comparable prediction accuracy without necessitating iterative solution of nonlinear equations or a sample-dependent empirical relationship between effective atomic number and Iex. Based on the proton BVM, an efficient iterative statistical DECT reconstruction model is under development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Playas Grid Reliability and Distributed Energy Research

The future looks bright for solar and renewable energies in the United States. Recent studies claim that by 2050, solar power could supply a third of all electricity demand in the country’s western states. Technology advances, soft policy changes, and increased energy consciousness will all have to happen to achieve this goal. The New Mexico Institute of Mining and Technology (NMT) and the Department of Homeland Security (DHS) perform various training and research activities at this site. Given its unique nature, Playas was chosen to test Micro-Grids and other examples of renewable distributed energy resources (DER). Several proposed distributed energy sources (DERs) were not implemented as planned including the Micro-Grid. However, Micro-Grid design and computer modeling were completed and these results are included in this report. As part of this research, four PV (solar) generating systems were installed with remote Internet based communication and control capabilities. These systems have been integrated into and can interact with the local grid So that (for example) excess power produced by the solar arrays can be exported to the utility grid. Energy efficient LED lighting was installed in several buildings to further reduce consumption of utility-supplied power. By combining reduced lighting costs; lowering HVAC loads; and installing smart PV generating equipment with energy storage (battery banks) these systems can greatly reduce electrical usage drawn from an older rural electrical cooperative (Co-Op) while providing clean dependable power. Several additional tasks under this project involved conducting research to develop methods of producing electricity from organic materials (i.e. biofuels, biomass. etc.), the most successful being the biodiesel reactor. Improvements with Proton Exchange Membranes (PEM) for fuels cells were demonstrated and advances in Dye Sensitized Solar Cells (DSSC) were also shown. The specific goals of the project include: 1) Instrumentation of the power distribution system with distributed energy resources, demand-side control and intelligent homes within the town of Playas, NM, 2) Creation of models (power flow and dynamic) of the Playas power distribution system, 3) Validation of the models through comparison of predicted behavior to data collected from instrumentation, and 4) Utilization of the models and test grid to characterize the impact of new devices and approaches (e.g., distributed generation and load management) on the local distribution system as well as the grid at large. In addition to the above stated objectives, the research also focused on three critical challenges facing renewable distributed energy platforms: 1) hydrogen from biomass, 2) improved catalyst support systems for electrolysis membranes and fuel cell systems, and 3) improved manufacturing methodologies of low cost photovoltaics. The following sections describe activities performed during this project. The various tasks were focused on establishing Playas as a “…theoretical and experimental test bed…” through which components of a modern/smart grid could be characterized. On a broader scale, project efforts were aimed at development of tools and gathering of experience/expertise that would accelerate progress toward implementation of a modern grid.

09 BIOMASS FUELS↗

The possibility of steady state nonionization equilibrium conditions in soft X-ray flare plasmas

The possibility of the existence in soft X-ray flare plasmas of conditions that result in a steady state departure of ion abundances from ionization equilibrium values is considered. The observed flare plasma is assumed to be a result of many small 'elementary bursts' that occur on time scales comparable to the ionization and recombination times of highly ionized atoms of iron and calcium. Specific models are adopted, the time-dependent equations for ion abundances are solved numerically, and X-ray line intensities and line ratios are computed and averaged over the effective time of a single burst. The computed results are compared to observed variations for a number of different line ratios. Although the behavior of certain line ratios can be explained in the context of the burst models considered in this paper, the behavior of the set of all the available line ratios cannot be explained in this manner. The observed departures of line ratios from equilibrium values that can be explained in terms of a burst scenario can also be accounted for by uncertainties in the atomic physics.

Doschek, G. A.↗

Forbidden coronal iron line images of Puppis A - Cloud evaporation or shocked cloud?

Calibrated CCD images of the eastern X-ray knot in Puppis A, made in the forbidden red and green coronal Fe lines, are discussed. They show the high-temperature gas to have a rich morphology, with the scale of some features approaching the 2.6 arcsec resolution of the data. The pictures have been compared with an Einstein HRI soft X-ray image; there is close correspondence in the position and size of structures seen in the optical forbidden lines and in the X-rays. Located near the shock front a cloud of about 0.4 pc x 0.9 pc dimension shines brilliantly in the 5303 A line. To test the hypothesis that the cloud might be evaporating into the remnant interior, the 5303 A and 6374 A intensity distributions expected for a steady state, one-fluid evaporatig model have been computed.

Teske, Richard G.↗