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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multiparticle cumulant mapping for Coulomb explosion imaging: Calculations and algorithm

We present a versatile cumulant mapping algorithm for analyzing correlated particle emission, offering insights into complex electronic and nuclear dynamics. Recently, we have demonstrated the use of cumulant mapping to extract information-rich correlations between the momenta of multiple fragments produced in Coulomb explosion imaging experiments [C. Cheng et al., Phys. Rev. Lett. 130, 093001 (2023)]. We define cumulant mapping in terms of histograms, enabling fast computation of linear (additive) observables. However, applying the same algorithm to nonlinear (nonadditive) observables poses challenges, as the computation time of conventional estimators scales nonlinearly with data size. To overcome this, we develop estimators and an accompanying algorithm to enable computationally efficient estimation of the cumulant of interest. Comparisons of computation times and signal-to-noise ratios reveal the superior performance of our approach. This method is demonstrated on the (D+, D+, C+, O+) dissociation channel of CD 2 ⁢O 4+ produced in a strong-field ionization experiment. Additionally, Poisson statistics are used to simulate the two methods and provide insights into the efficiency of our algorithm. The proposed methodology unlocks efficient computation of cumulant mapping for a broader range of complex systems and observables, such as the laser pulse dependence of ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Heavy states in 3d gravity and 2d CFT

We discuss correlators of light fields in heavy states in AdS 3 gravity and holographic 2d CFTs. In the bulk, the propagator of free fields in AdS backgrounds containing a conical defect or a BTZ black hole can be obtained by solving a wave equation, as well as by the method of images. On the boundary, these geometries are sourced by heavy operator insertions, and the propagator is dual to a heavy-light (HHLL) correlator. By matching its expansion in Virasoro blocks to our bulk results, we determine the OPE coefficients of all contributing states in both the s and t channels. In the s channel, these states are excitations of the light field on top of the heavy state, and their OPE coefficients are the amplitudes to create them. The t-channel OPE is dominated by the Virasoro vacuum block, but there is also an infinite family of light two-particle states that contribute to the correlator. The OPE coefficients that couple these states to heavy operators represent their expectation values in heavy backgrounds. We determine them exactly, derive their asymptotic form at large twist, and discuss their behavior near and above the BTZ threshold, where they become thermal one-point functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Imaging the early material response associated with exit surface damage in fused silica

The processes involved at the onset of damage initiation on the surface of fused silica have been a topic of extensive discussion and thought for more than four decades. Limited experimental results have helped develop models covering specific aspects of the process. In this work we present the results of an experimental study aiming at imaging the material response from the onset of the observation of material modification during exposure to the laser pulse through the time point at which material ejection begins. The system involves damage initiation using a 355 nm pulse, 7.8 ns FWHM in duration and imaging of the affected material volume with spatial resolution on the order of 1 {micro}m using as strobe light a 150 ps laser pulse that is appropriately timed with respect to the pump pulse. The observations reveal that the onset of material modification is associated with regions of increased absorption, i.e., formation of an electronic excitation, leading to a reduction in the probe transmission to only a few percent within a time interval of about 1 ns. This area is subsequently rapidly expanding with a speed of about 1.2 {micro}m/ns and is accompanied by the formation and propagation of radial cracks. These cracks appear to initiate about 2 ns after the start of the expansion of the modified region. The damage sites continue to grow for about 25 ns but the mechanism of expansion after the termination of the laser pulse is via formation and propagation of lateral cracks. During this time, the affected area of the surface appears to expand forming a bulge of about 40 {micro}m in height. The first clear observation of material cluster ejection is noted at about 50 ns delay.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

P-doped organic semiconductor: Potential replacement for PEDOT:PSS in organic photodetectors

In this work, we present an alternative to the use of PEDOT:PSS as hole transport and electron blocking layers in organic photodetectors processed by solution. As Poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) is known to be sensitive to humidity, oxygen, and UV, removing this layer is essential for lifetime improvements. As a first step to achieving this goal, we need to find an alternative layer that fulfills the same role in order to obtain a working diode with similar or better performance. As a replacement, a layer of poly[(4,8-bis-(2-ethylhexyloxy)-benzo(1,2-b:4,5-b′)dithiophene)-2, 6-diyl-alt-(4-(2-ethylhexanoyl)-thieno[3,4-b]thiophene-)-2-6-diyl)] (PBDTTT-c) p-doped with the dopant tris-[1-(trifluoroethanoyl)-2-(trifluoromethyl)ethane-1,2-dithiolene] (Mo(tfd-COCF{sub 3}){sub 3}) is used. This p-doped layer effectively lowers the hole injection barrier, and the low electron affinity of the polymer prevents the injection of electrons into the active layer. We show similar device performance under light and the improvements of detection performance with the doped layer in comparison with PEDOT:PSS, leading to a detectivity of 1.9 × 10{sup 13} cm (Hz){sup 1/2} (W){sup −1}, competitive with silicon diodes used in imaging applications. Moreover, contrary to PEDOT:PSS, no localization of the p-doped layer is needed, leading to a diode active area defined by the patterned electrodes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Imaging Individual Barium Atoms in Solid Xenon for Barium Tagging in nEXO

The search for neutrinoless double beta decay probes the fundamental properties of neutrinos, including whether or not the neutrino and antineutrino are distinct. Double beta detectors are large and expensive, so background reduction is essential for extracting the highest sensitivity. The identification, or “tagging”, of the 136Ba daughter atom from double beta decay of 136Xe provides a technique for eliminating backgrounds in the nEXO neutrinoless double beta decay experiment. The tagging scheme studied in this work utilizes a cryogenic probe to trap the barium atom in solid xenon, where the barium atom is tagged via fluorescence imaging in the solid xenon matrix. Here we demonstrate imaging and counting of individual atoms of barium in solid xenon by scanning a focused laser across a solid xenon matrix deposited on a sapphire window. When the laser sits on an individual atom, the fluorescence persists for ~30 s before dropping abruptly to the background level, a clear confirmation of one-atom imaging. No barium fluorescence persists following evaporation of a barium deposit to a limit of =0.16%. This is the first time that single atoms have been imaged in solid noble element. It establishes the basic principle of a barium tagging technique for nEXO.

Chambers, C↗
DOE OSTI2022

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The LAMP instrument at the Linac Coherent Light Source free-electron laser

The Laser Applications in Materials Processing (LAMP) instrument is a new end-station for soft X-ray imaging, high-field physics, and ultrafast X-ray science experiments that is available to users at the Linac Coherent Light Source (LCLS) free-electron laser. While the instrument resides in the Atomic, Molecular and Optical science hutch, its components can be used at any LCLS beamline. The end-station has a modular design that provides high flexibility in order to meet user-defined experimental requirements and specifications. The ultra-high-vacuum environment supports different sample delivery systems, including pulsed and continuous atomic, molecular, and cluster jets; liquid and aerosols jets; and effusive metal vapor beams. It also houses movable, large-format, high-speed pnCCD X-ray detectors for detecting scattered and fluorescent photons. Multiple charged-particle spectrometer options are compatible with the LAMP chamber, including a double-sided spectrometer for simultaneous and even coincident measurements of electrons, ions, and photons produced by the interaction of the high-intensity X-ray beam with the various samples. Here in this paper we describe the design and capabilities of the spectrometers along with some general aspects of the LAMP chamber and show some results from the initial instrument commissioning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2010

Validation of a treatment plan-based calibration method for 2D detectors used for treatment delivery quality assurance

Purpose: Dosimetry using film, CR, electronic portal imaging, or other 2D detectors requires calibration of the raw image data to obtain dose. Typically, a series of known doses are given to the detector, the raw signal for each dose is obtained, and a calibration curve is created. This calibration curve is then applied to the measured raw signals to convert them to dose. With the advent of IMRT, film dosimetry for quality assurance has become a routine and labor intensive part of the physicist's day. The process of calibrating the film or other 2D detector takes time and additional film or images for performing the calibration, and comes with its own source of errors. This article studies a new methodology for the relative dose calibration of 2D imaging detectors especially useful for IMRT QA, which relies on the treatment plan dose image to provide the dose information which is paired with the raw QA image data after registration of the two images (plan-based calibration). Methods: Validation of the accuracy and robustness of the method is performed on ten IMRT cases performed using EDR2 film with conventional and plan-based calibration. Also, for each of the ten cases, a 5 mm registration error was introduced and the Gamma analysis was reevaluated. In addition, synthetic image tests were performed to test the limits of the method. The Gamma analysis is used as a measure of dosimetric agreement between plan and film for the clinical cases and a dose difference metric for the synthetic cases. Results: The QA image calibrated by the plan-based method was found to more accurately match the treatment plan doses than the conventionally calibrated films and also to reveal dose errors more effectively when a registration error was introduced. When synthetic acquired images were systematically studied, localized and randomly placed dose errors were correctly identified without excessive falsely passing or falsely failing pixels, unless the errors were concentrated in a majority of pixels in a contiguous narrow dose band. Irregularities seen in the calibration curve expose these errors. Conclusions: The plan-based calibration method was found to be an accurate, efficient procedure, capable of detecting IMRT QA relative dosimetry errors as well as, or better than conventional calibration methods.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Multiscale modeling and characterization for performance and safety of lithium-ion batteries

Lithium-ion batteries are highly complex electrochemical systems whose performance and safety are governed by coupled nonlinear electrochemical-electrical-thermal-mechanical processes over a range of spatiotemporal scales. Gaining an understanding of the role of these processes as well as development of predictive capabilities for design of better performing batteries requires synergy between theory, modeling, and simulation, and fundamental experimental work to support the models. This paper presents the overview of the work performed by the authors aligned with both experimental and computational efforts. In this paper, we describe a new, open source computational environment for battery simulations with an initial focus on lithium-ion systems but designed to support a variety of model types and formulations. This system has been used to create a three-dimensional cell and battery pack models that explicitly simulate all the battery components (current collectors, electrodes, and separator). The models are used to predict battery performance under normal operations and to study thermal and mechanical safety aspects under adverse conditions. This paper also provides an overview of the experimental techniques to obtain crucial validation data to benchmark the simulations at various scales for performance as well as abuse. We detail some initial validation using characterization experiments such as infrared and neutron imaging and micro-Raman mapping. In addition, we identify opportunities for future integration of theory, modeling, and experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Open data set of live cyanobacterial cells imaged using an X-ray laser

Structural studies on living cells by conventional methods are limited to low resolution because radiation damage kills cells long before the necessary dose for high resolution can be delivered. X-ray free-electron lasers circumvent this problem by outrunning key damage processes with an ultra-short and extremely bright coherent X-ray pulse. Diffraction-before-destruction experiments provide high-resolution data from cells that are alive when the femtosecond X-ray pulse traverses the sample. This paper presents two data sets from micron-sized cyanobacteria obtained at the Linac Coherent Light Source, containing a total of 199,000 diffraction patterns. Utilizing this type of diffraction data will require the development of new analysis methods and algorithms for studying structure and structural variability in large populations of cells and to create abstract models. Such studies will allow us to understand living cells and populations of cells in new ways. New X-ray lasers, like the European XFEL, will produce billions of pulses per day, and could open new areas in structural sciences.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Cathodoluminescence spectrum imaging analysis of CdTe thin-film bevels

We conducted T = 6 K cathodoluminescence (CL) spectrum imaging with a nanoscale electron beam on beveled surfaces of CdTe thin films at the critical stages of standard CdTe solar cell fabrication. We find that the through-thickness CL total intensity profiles are consistent with a reduction in grain-boundary recombination due to the CdCl 2 treatment. The color-coded CL maps of the near-band-edge transitions indicate significant variations in the defect recombination activity at the micron and sub-micron scales within grains, from grain to grain, throughout the film depth, and between films with different processing histories. We estimated the grain-interior sulfur-alloying fraction in the interdiffused CdTe/CdS region of the CdCl 2 -treated films from a sample of 35 grains and found that it is not strongly correlated with CL intensity. A kinetic rate-equation model was used to simulate grain-boundary (GB) and grain-interior CL spectra. Simulations indicate that the large reduction in the exciton band intensity and relatively small decrease in the lower-energy band intensity at CdTe GBs or dislocations can be explained by an enhanced electron-hole non-radiative recombination rate at the deep GB or dislocation defects. Additionally, simulations also show that higher GB concentrations of donors and/or acceptors can increase the lower-energy band intensity, while slightly decreasing the exciton band intensity.

14 SOLAR ENERGY↗
DOE OSTI2015

Excitation mechanisms in 1 mJ picosecond laser induced low pressure He plasma and the resulting spectral quality enhancement

We report in this paper the results of an experimental study on the spectral and dynamical characteristics of plasma emission induced by 1 mJ picoseconds (ps) Nd-YAG laser using spatially resolved imaging and time resolved measurement of the emission intensities of copper sample. This study has provided the experimental evidence concerning the dynamical characteristics of the excitation mechanisms in various stages of the plasma formation, which largely consolidate the basic scenarios of excitation processes commonly accepted so far. However, it is also clearly shown that the duration of the shock wave excitation process induced by ps laser pulses is much shorter than those observed in laser induced breakdown spectroscopy employing nanosecond laser at higher output energy. This allows the detection of atomic emission due exclusively to He assisted excitation in low pressure He plasma by proper gating of the detection time. Furthermore, the triplet excited state associated with He I 587.6 nm is shown to be the one most likely involved in the process responsible for the excellent spectral quality as evidenced by its application to spectrochemical analysis of a number of samples. The use of very low energy laser pulses also leads to minimal destructive effect marked by the resulted craters of merely about 10 μm diameter and only 10 nm deep. It is especially noteworthy that the excellent emission spectrum of deuterium detected from D-doped titanium sample is free of spectral interference from the undesirable ubiquitous water molecules without a precleaning procedure as applied previously and yielding an impressive detection limit of less than 10 μg/g. Finally, the result of this study also shows a promising application to depth profiling of impurity distribution in the sample investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Time-resolved momentum imaging of UV photodynamics in structural isomers of iodopropane probed by site-selective XUV ionization

The photodynamics of 1- and 2-iodopropane (1 and 2-IP) were studied in a time-resolved scheme incorporating ultraviolet (UV) excitation and extreme ultraviolet (XUV) probing, which initiates photoionization selectively from the I 4d core orbital. UV absorption in the A-band of both isomers leads to prompt C–I bond fission, with significant disposal of internal energy into the propyl radical product. Site-selective ionization enables a range of charge transfer (CT) processes between the nascent highly charged iodine ions and neutral propyl radicals, dependent on the interfragment distance at the instant of ionization. Subtle differences in the dynamics of these CT processes between the two isomers are observed. In 1-IP, the kinetic energies of iodine ions produced by UV photodissociation and subsequent XUV multiple ionization increased notably over the first few hundred femtoseconds, which could be understood in terms of differing gradients along the photodissociation coordinates of the neutral and polycationic states involved in the pump and probe steps, respectively. Led by a recent report of HI elimination in UV photoexcited 2-IP [Todt et al., Phys. Chem. Chem. Phys., 22(46), 27338 (2020)], we also model the most likely signatures of this process in the present experiment, and can identify signal in the 2-IP data (that is absent or significantly weaker in the data from the unbranched 1-IP isomer) that is consistent with such a process occurring on ultrafast timescales.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low Cost Corrugated Substrates for High Efficiency OLEDs (Final Report)

The external quantum efficiency (EQE) of a planar OLED is limited to 25%. Around 75% of the light is trapped in the substrate, waveguided and SPP modes. In this project, we demonstrated that nano-structures can significantly improve the EQE of OLEDs. The objective is to improve the EQE to 70% using corrugated substrate, low index layer incorporation and micro lens arrays. We conducted optical study of the operating devices using ARES measurement, and used the result to guide the design of corrugated substrates as well as the OLED stack for better performance. During the first year of the program, we have demonstrated over 60% EQE in a corrugated green OLED with half-ball lens for light extraction. By comparing, the optical characteristics of OLEDs fabricated on single and poly crystal corrugated structures, we confirm that the enhancement using corrugated substrates comes from waveguided and SPP modes extraction. To push the device EQE to 70%, further optimization of the corrugated substrate is needed. The extraction of waveguided and SPP modes are influenced by the corrugation pitch, depth and profile. Therefore, we developed a series of processes to precisely control the corrugation morphology. Through comparison of different corrugated substrates, we observed that while an abrupt surface profile results in stronger mode extraction, it also introduces strong leakage current; while a smooth profile are less efficient in mode extraction, it preserves the quality of an OLED. Based on these observations, we conclude that a single crystal hole corrugation results in optimum EQE % and low leakage current when planarized with PEDOT. To improve the extraction of waveguided mode, we also introduce a low index contrast layer (ICL) to increase the index contrast between corrugated ITO and glass interface. We optimized our recipe for the index contrast layer processing and reduced its refractive index from 1.50 to 1.38. As a result, the optimized device shows 47.6% EQE, which is 1.64 times higher than the reference planar device. By extracting the substrate mode with a hemispherical lens, we obtained an EQE of 71.6%, which is a 2.46 times enhancement. The cross-section SEM image reveals the high EQE is due to the formation of an air gap at the interface of the ICL, resulting in an increase of the index contrast to Δn ~ 1. We use angle-resolved electroluminescence spectroscopy (ARES) to demonstrate that the ICL improves the diffraction efficiency at the ITO/glass interface, extracts TM, TE waveguide and SPP mode more efficiently, and leads to the observed high efficiency. We also address the directional emission issue with the single crystalline microlens arrays (MLAs) by fabricating polycrystalline MLAs. The process uses colloidal assembly method to create a mono-layer of silica spheres, then uses PDMS stamps to replicate the pattern for multi-use imprinting. The MLAs are close-packed in short range but have random orientations in the long range. This avoids stronger extraction along the optical axes of single crystal MLAs and prevents the directional emission issue. We also demonstrate that the color shift induced by the corrugation can be minimized using MLAs. In this scenario, the MLAs work as diffuser to randomize the directional emission from extracted waveguide and SPP modes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the 1 H NMR longitudinal relaxivity r 1 of the aqueous phase is determined without any adjustable parameters. The MD simulations of r 1 dispersion (i.e., frequency dependence) show good agreement with measurements at frequencies of interest in clinical MRI. Importantly, the simulations reveal key insights into the molecular level processes leading to r 1 dispersion by decomposing the NMR dipole–dipole autocorrelation function G(t) into a discrete set of molecular modes, analogous to the eigenmodes of a quantum harmonic oscillator. The molecular modes reveal important aspects of the underlying mechanisms governing r 1 , such as its multiexponential nature and the importance of the second eigenmodal decay. By simply analyzing the MD trajectories on a parameter-free approach, the Gadobutrol simulations show that the outer-shell water contributes ∼50% of the total relaxivity r 1 compared to the inner-shell water, in contrast to simulations of (nonchelated) gadolinium-aqua where the outer shell contributes only ∼15% of r 1 . The deviation between simulations and measurements of r 1 below clinical MRI frequencies is used to determine the low-frequency electron-spin relaxation time for Gadobutrol, in good agreement with independent studies.

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

SU-G-IeP1-12: Size Selective Arterial Cerebral Blood Volume Mapping Using Multiple Inversion Time Arterial Spin Labeling

Purpose: To demonstrate the feasibility of a novel method for size specific arterial cerebral blood volume (aCBV) mapping using pseudo-continuous arterial spin labeling (PCASL), with multiple TI. Methods: Multiple PCASL images were obtained from a subject with TI of [300, 400, 500, 600, 700, 800, 900, 1000, 1500, 2000, 2500, 3000, 3500, 4000] ms. Each TI pair was averaged six times. Two scans were performed: one without a flow crusher gradient and the other with a crusher gradient (10cm/s in three directions) to remove signals from large arteries. Scan times were 5min. without a crusher gradient and 5.5 min with a crusher gradient. Non-linear fitting algorithm finds the minimum mean squared solution of per-voxel based aCBV, cerebral blood flow, and arterial transit time, and fits the data into a hemodynamic model that represents superposition of blood volume and flow components within a single voxel. Results: aCBV maps with a crusher gradient represent signals from medium and small sized arteries, while those without a crusher gradient represent signals from all sized arteries, indicating that flow crusher gradients can be effectively employed to achieve size-specific aCBV mapping. Regardless of flow crusher, the CBF and ATT maps are very similar in appearance. Conclusion: Quantitative size selective blood volume mapping controlled by a flow crusher is feasible without additional information because the ASL quantification process doesn’t require an arterial input function measured from a large artery. The size specific blood volume mapping is not interfered by sSignals from large arteries do not interfere with size specific aCBV mapping in the applications of interest in for applications in which only medium or small arteries are of interest.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Ultrafast probing of the x-ray-induced lattice and electron dynamics in graphite at atomic-resolution

We used LCLS pulses to excite thin-film and bulk graphite with various different microstructures, and probed the ultrafast ion and electron dynamics through Bragg and x-ray Thomson scattering (XRTS). We pioneered XRTS at LCLS, making this technique viable for other users. We demonstrated for the first time that the LCLS can be used to characterize warm-dense-matter through Bragg and x-ray Thomson scattering. The warm-dense-matter conditions were created using the LCLS beam. Representative examples of the results are shown in the Figure above. In our experiment, we utilized simultaneously both Bragg and two Thomson spectrometers. The Bragg measurements as a function of x-ray fluence and pulse length allows us to characterize the onset of atomic motion at 2 keV with the highest resolution to date. The Bragg detector was positioned in back-reflection, providing us access to scattering data with large scattering vectors (nearly 4{pi}/{lambda}). We found a clear difference between the atomic dynamics for 70 and 300 fs pulses, and we are currently in the process of comparing these results to our models. The outcome of this comparison will have important consequences for ultrafast diffractive imaging, for which it is still not clear if atomic resolution can truly be achieved. The backward x-ray Thomson scattering data suggests that the average graphite temperature and ionization was 10 eV and 1.0, respectively, which agrees with our models. In the forward scattering data, we observed an inelastic feature in the Thomson spectrum that our models currently do not reproduce, so there is food for thought. We are in the process of writing these results up. Depending on if we can combine the Bragg and Thomson data or not, we plan to publish them in a single paper (e.g. Nature or Science) or as two separate papers (e.g. two Phys. Rev. Lett.). We will present the first analysis of the results at the APS Plasma Meeting in November 2010. We had a fantastic experience performing our experiment at the LCLS, and we are grateful to the beamline scientists and all the support personnel for enabling this experiment. A major hurdle was the very short transition time of two days, which despite all our preparations did not give us sufficient time to test the full system before the start of the beam time. We further were not able to make optimal use of the beam time since we had to exchange samples in the middle of the 36-hours shift. An additional 12-hours break could have avoided this. Finally, our experiment would have benefitted from the best possible focus, but 5 shifts do not allow performing the experiment while fine-tuning the focusing optics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗