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At least 739 records · Page 41

Increased spatial coherence length from an asymmetric crystal reflection at grazing exit

Coherent X-ray imaging is an active field at synchrotron sources. The images rely on the available coherent flux over a limited field of view. At many synchrotron beamlines a double-crystal monochromator (DCM) is employed in a standard nondispersive arrangement. For coherent diffraction imaging it is advantageous to increase the available field of view by increasing the spatial coherence length (SCL) of a beam exiting such a DCM. Here, Talbot interferometry data together with ray-tracing simulations for a (+ − − +) four-reflection experimental arrangement are presented, wherein the first two reflections are in the DCM and the final fourth reflection is asymmetric at grazing exit. Analyses of the interferometry data combined with the simulations show that compared with the beam exiting the DCM a gain of 76% in the SCL was achieved, albeit with a factor of 20 reduction in flux density, which may not be a severe penalty at a synchrotron beamline. Previous efforts reported in the literature to increase the SCL that employed asymmetric crystal diffraction at grazing incidence are also discussed. A much reduced SCL is found presently in simulations wherein the same asymmetric crystal is set for grazing incidence instead of grazing exit. In addition, the present study is compared and contrasted with two other means of increasing the SCL. These are (i) focusing the beam onto an aperture to act as a secondary source, and (ii) allowing the beam to propagate in vacuum an additional distance along the beamline.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Structures of full-length VanR from Streptomyces coelicolor in both the inactive and activated states

Vancomycin has historically been used as a last-resort treatment for serious bacterial infections. However, vancomycin resistance has become widespread in certain pathogens, presenting a serious threat to public health. Resistance to vancomycin is conferred by a suite of resistance genes, the expression of which is controlled by the VanR–VanS two-component system. VanR is the response regulator in this system; in the presence of vancomycin, VanR accepts a phosphoryl group from VanS, thereby activating VanR as a transcription factor and inducing expression of the resistance genes. This paper presents the X-ray crystal structures of full-length VanR from Streptomyces coelicolor in both the inactive and activated states at resolutions of 2.3 and 2.0 Å, respectively. Comparison of the two structures illustrates that phosphorylation of VanR is accompanied by a disorder-to-order transition of helix 4, which lies within the receiver domain of the protein. This transition generates an interface that promotes dimerization of the receiver domain; dimerization in solution was verified using analytical ultracentrifugation. The inactive conformation of the protein does not appear intrinsically unable to bind DNA; rather, it is proposed that in the activated form DNA binding is enhanced by an avidity effect contributed by the receiver-domain dimerization.

59 BASIC BIOLOGICAL SCIENCES↗

MO-FG-CAMPUS-JeP1-05: Water Equivalent Path Length Calculations Using Scatter-Corrected Head and Neck CBCT Images to Evaluate Patients for Adaptive Proton Therapy

Purpose: To establish a method to evaluate the dosimetric impact of anatomic changes in head and neck patients during proton therapy by using scatter-corrected cone-beam CT (CBCT) images. Methods: The water equivalent path length (WEPL) was calculated to the distal edge of PTV contours by using tomographic images available for six head and neck patients received photon therapy. The proton range variation was measured by calculating the difference between the distal WEPLs calculated with the planning CT and weekly treatment CBCT images. By performing an automatic rigid registration, six degrees-of-freedom (DOF) correction was made to the CBCT images to account for the patient setup uncertainty. For accurate WEPL calculations, an existing CBCT scatter correction algorithm, whose performance was already proven for phantom images, was calibrated for head and neck patient images. Specifically, two different image similarity measures, mutual information (MI) and mean square error (MSE), were tested for the deformable image registration (DIR) in the CBCT scatter correction algorithm. Results: The impact of weight loss was reflected in the distal WEPL differences with the aid of the automatic rigid registration reducing the influence of patient setup uncertainty on the WEPL calculation results. The WEPL difference averaged over distal area was 2.9 ± 2.9 (mm) across all fractions of six patients and its maximum, mostly found at the last available fraction, was 6.2 ± 3.4 (mm). The MSE-based DIR successfully registered each treatment CBCT image to the planning CT image. On the other hand, the MI-based DIR deformed the skin voxels in the planning CT image to the immobilization mask in the treatment CBCT image, most of which was cropped out of the planning CT image. Conclusion: The dosimetric impact of anatomic changes was evaluated by calculating the distal WEPL difference with the existing scatter-correction algorithm appropriately calibrated. Jihun Kim, Yang-Kyun Park, Gregory Sharp, and Brian Winey have received grant support from the NCI Federal Share of program income earned by Massachusetts General Hospital on C06 CA059267, Proton Therapy Research and Treatment Center.

60 APPLIED LIFE SCIENCES↗

Low length scale modeling of Cr precipitation in FeCrAl under thermal aging conditions

This report summarizes the progress on lower length scale modeling of Cr precipitation in FeCrAl alloys, which has been identified as a possible cladding material for accident tolerant fuels due to its excellent corrosion resistance via the formation of a protective, slow growing alumina surface layer. The precipitation of Cr-rich α' clusters in FeCrAl can lead to degraded mechanical properties such as the well-known “475oC embrittlement”, and should therefore be avoided to ensure cladding integrity. In FY16, a lattice kinetic Monte Carlo (LKMC) model was developed for FeCr binary alloys. Due to the assumption of constant bond energies, the previous model cannot correctly reproduce the low-temperature part of the Fe-Cr phase diagram. It is also not possible to model the anomalous ordering tendency and repulsive interactions between Cr atoms in α Fe at the dilute concentration regime using constant bond energies. To address these issues, a new local-environment-dependent bond energy formalism has been developed for Fe-Cr in FY17 that can simultaneously reproduce the negative mixing energy at low Cr concentrations and the positive mixing energy at high Cr concentrations, and the consequent large solubility of Cr in bcc Fe at low temperatures. Furthermore, the LKMC model has been extended to include Al to enable the assessment of Cr precipitation tendency in ternary FeCrAl alloys under thermal aging. Results from the present KMC simulations show good agreement with available experiments in the literature. This study is supported by the DOE NEAMS program Accident Tolerant Fuel project.

36 MATERIALS SCIENCE↗

Fundamental length from algebra

Advances in physics have required the application of more and more sophisticated mathematics. I present arguments supporting the contention that the next advance beyond quantum field theory will require the application of a non-associative algebra. The principle observable effect would be the appearance of a fundamental length. An experimental search for such an effect may be feasible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modulation of the seasonal cycle in length-of-day and atmospheric angular momentum

Global warming, by definition, changes the atmospheric temperature field. This temperature change is not expected to be uniform, either geographically, or with height in the atmosphere. By the thermal wind equation. changes in the pole-to-equator temperature gradient will cause changes in the atmospheric zonal winds. Numerous previous studies have shown that observed length-of-day (LOD) variations on time scales of a few days to a few years are largely caused by atmospheric zonal wind fluctuations. In particular, seasonal variations in LOD have been previously shown to be dominantly caused by seasonal variations in the atmospheric zonal winds. Here, observed changes in the strength of seasonal LOD and wind-driven atmospheric angular momentum signals during 1962 to 2000 are analyzed and shown to be significantly correlated with each other and with the Southern Oscillation Index.

length of day↗

A Combined Length-of-day Series Spanning 1832-1997: Lunar97

Universal time measurements taken by the lunar occultation, optical astrometry, lunar laser ranging, and very long baseline interferometry have been combined using a Kalman filter to produce a smoothed length-of-day series, LUNAR97, spanning 1832.5-1997.5 at yearly intervals.

Earth↗

Scaling the Ion Inertial Length and Its Implications for Modeling Reconnection in Global Simulations

Abstract We investigate the use of artificially increased ion and electron kinetic scales in global plasma simulations. We argue that as long as the global and ion inertial scales remain well separated, (1) the overall global solution is not strongly sensitive to the value of the ion inertial scale, while (2) the ion inertial scale dynamics will also be similar to the original system, but it occurs at a larger spatial scale, and (3) structures at intermediate scales, such as magnetic islands, grow in a self‐similar manner. To investigate the validity and limitations of our scaling hypotheses, we carry out many simulations of a two‐dimensional magnetosphere with the magnetohydrodynamics with embedded particle‐in‐cell (MHD‐EPIC) model. The PIC model covers the dayside reconnection site. The simulation results confirm that the hypotheses are true as long as the increased ion inertial length remains less than about 5% of the magnetopause standoff distance. Since the theoretical arguments are general, we expect these results to carry over to three dimensions. The computational cost is reduced by the third and fourth powers of the scaling factor in two‐ and three‐dimensional simulations, respectively, which can be many orders of magnitude. The present results suggest that global simulations that resolve kinetic scales for reconnection are feasible. This is a crucial step for applications to the magnetospheres of Earth, Saturn, and Jupiter and to the solar corona.

Tóth, Gábor↗

Patterning Si at the 1 nm Length Scale with Aberration-Corrected Electron-Beam Lithography: Tuning of Plasmonic Properties by Design

Patterning of materials at single nanometer resolution allows engineering of quantum confinement effects, as these effects are significant at these length scales, and yields direct control over electro-optical properties. Silicon is by far the most important material in electronics, and the ability to fabricate Si-based devices of the smallest dimensions for novel device engineering is highly desirable. Here, the work presented here uses aberration-corrected electron-beam lithography combined with dry reactive ion etching to achieve both: patterning of 1-nm features and surface and volume plasmon engineering in Si. The nanofabrication technique employed here produces nanowires with a line edge roughness (LER) of 1 nm (3σ). In addition, this work demonstrates tuning of the Si volume plasmon energy by 1.2 eV from the bulk value, which is one order of magnitude higher than previous attempts of volume plasmon engineering using lithographic methods.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Ultrafast Exciton Transport with a Long Diffusion Length in Layered Perovskites with Organic Cation Functionalization

Abstract Layered perovskites have been employed for various optoelectronic devices including solar cells and light‐emitting diodes for improved stability, which need exciton transport along both the in‐plane and the out‐of‐plane directions. However, it is not clear yet what determines the exciton transport along the in‐plane direction, which is important to understand its impact toward electronic devices. Here, by employing both steady‐state and transient photoluminescence mapping, it is found that in‐plane exciton diffusivities in layered perovskites are sensitive to both the number of layers and organic cations. Apart from exciton–phonon coupling, the octahedral distortion is revealed to significantly affect the exciton diffusion process, determined by temperature‐dependent photoluminescence, light‐intensity‐dependent time‐resolved photoluminescence, and density function theory calculations. A simple fluorine substitution to phenethylammonium for the organic cations to tune the structural rigidity and octahedral distortion yields a record exciton diffusivity of 1.91 cm 2 s −1 and a diffusion length of 405 nm along the in‐plane direction. This study provides guidance to manipulate exciton diffusion by modifying organic cations in layered perovskites.

Xiao, Xun↗

The Molecular Ordering and Double-Channel Carrier Generation of Nonfullerene Photovoltaics within Multi-Length-Scale Morphology

The success of nonfullerene acceptor (NFA) solar cells lies in their unique physical properties beyond the extended absorption and suitable energy levels. The current study investigates the morphology and photophysical behavior of PBDB-T donor blending with ITIC, 4TIC, and 6TIC acceptors. Single-crystal study shows that the π–π stacking and side-chain interaction dictate molecular assembly, which can be carried to blended films, forming a multi-length-scale morphology. Spontaneous carrier generation is seen in ITIC, 4TIC, and 6TIC neat films and their blended thin films using the PBDB-T donor, providing a new avenue of zero-energy-loss carrier formation. The molecular packing associated with specific contacts and geometry is key in influencing the photophysics, as demonstrated by the charge transfer and carrier lifetime results. The 2D layer of 6TIC facilitates the exciton-to-polaron conversion, and the largest photogenerated polaron yield is obtained. Finally, the new mechanism, together with the highly efficient blending region carrier generation, has the prospect of the fundamental advantage for NFA solar cells, from molecular assembly to thin-film morphology.

36 MATERIALS SCIENCE↗

Distinct Length Scales in the VO{sub 2} Metal–Insulator Transition Revealed by Bi-chromatic Optical Probing

Upon a heating-induced metal–instulator transition (MIT) in VO{sub 2}, microscopic metallic VO{sub 2} puddles nucleate and coarsen within the insulating matrix. This coexistence of the two phases across the transition spans distinct length scales as their relative domain sizes change. Far-field optical probing is applied to follow the dynamic evolution of the highly correlated metallic domains as the MIT progresses.

36 MATERIALS SCIENCE↗

Fully R2R-Printed Carbon-Nanotube-Based Limitless Length of Flexible Active-Matrix for Electrophoretic Display Application

A limitless-length flexible active-matrix implies that virtually any surface can be rendered into an interactive medium when laminated with electrophoretic or organic light-emitting diode sheets. However, performance, cost, and size limitations of current fabrication technologies and semiconducting materials, typically utilized in thin film transistor (TFT) active matrices (TFT-AMs), have hindered progress, thus preventing the realization of fully printed TFT-AMs on a plastic roll. Here, a new high-purity semiconducting single-walled carbon nanotube (s-SWCNT) ink is prepared by first isolating 99.9% pure s-SWCNTs via conjugated polymer extraction, and then utilizing a ligand-exchange method to formulate a novel hydrophilic gravure-compatible semiconducting ink. Based on the s-SWCNT ink, a fully additive manufacturing process using roll-to-roll (R2R) gravure printing enables the fabrication of a flexible TFT-AM, overcoming performance, cost, and size limitations. TFT-AMs with 10 to 40 PPI resolution where average mobility of 0.23 ± 0.12 cm 2 V –1 s –1 , average on–off ratio of 10 4.1 , and threshold voltage variation of ±13% are attained. As a proof of concept, an inexpensive and flexible electrophoretic display is demonstrated by simply laminating an electrophoretic sheet onto the R2R gravure-printed s-SWCNT-based TFT-AM.

36 MATERIALS SCIENCE↗

Spanning surface interaction length scales for the design of industrial antifouling materials

Fouling of surfaces introduces significant operational and economic challenges in marine and membrane systems. While empirical fouling assays and surface science methodologies have independently introduced fouling resistant methodologies and functionalities within each of these respective application spaces, they remain limited by their inability to extrapolate findings across length scales and inform materials design strategies. This perspective emphasizes the need to bridge the macroscale fouling assays conducted in the marine community and molecular-scale insights obtained from the membranes community. Here, by uniting these approaches, generalized design strategies can be developed across applications, leading to the realization of effective antifouling materials over a wide spectrum of operating conditions and foulant types. Standardized and high-throughput methodologies are proposed as tools to unify research efforts to drive the development of next-generation antifouling coatings and treatments.

fouling assays↗

Experimental and DFT Studies of the Electron-Withdrawing Ability of Perfluoroalkyl (R F ) Groups: Electron Affinities of PAH(R F ) n Increase Significantly with Increasing R F Chain Length

Two series of aromatic compounds with perfluoroalkyl (RF) groups of increasing length, 1,3,5,7-naphthalene(RF)4 and 1,3,5,7,9-corannulene(RF)5, have been prepared and their electronic properties studied by low-temperature PES (i.e., gas-phase electron affinity (EA) measurements). These and many related compounds were also studied by DFT calculations. The data demonstrate unambiguously that the electron-withdrawing ability of RF substituents increases significantly and uniformly from CF3 to C2F5 to n-C3F7 to n-C4F9.

Environmental Molecular Sciences Laboratory↗