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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Soft x-ray scattering facility at the Advanced Light Source with real-time data processing and analysis

We present the development and characterization of a dedicated resonant soft x-ray scattering facility. Capable of operation over a wide energy range, the beamline and endstation are primarily used for scattering from soft matter systems around the carbon K-edge ({approx}285 eV). We describe the specialized design of the instrument and characteristics of the beamline. Operational characteristics of immediate interest to users such as polarization control, degree of higher harmonic spectral contamination, and detector noise are delineated. Of special interest is the development of a higher harmonic rejection system that improves the spectral purity of the x-ray beam. Special software and a user-friendly interface have been implemented to allow real-time data processing and preliminary data analysis simultaneous with data acquisition.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

X-ray and Sunyaev-Zel'Dovich properties of the warm-hot intergalactic medium

We use numerical simulations to predict the soft X-ray ([0.4-0.6] keV) and Sunyaev-Zel'dovich (SZ) signal (at 150 GHz) from a large-scale structure in the universe and then compute two-point statistics to study the spatial distribution and time evolution of the signals. The average X-ray signal predicted for the warm-hot intergalactic medium (WHIM) is in good agreement with observational constraints that set it at about 10% of the total diffuse X-ray background. The characteristic angle computed with the autocorrelation function is of the order of some arcminutes and becomes smaller at higher redshift. The power spectrum peak of the SZ due to the WHIM is at l ∼ 10,000 and has an amplitude of ∼0.2 μK{sup 2}, about one order of magnitude below the signal measured with telescopes like Planck, Atacama Cosmology Telescope, and South Pole Telescope. Even if the high-redshift WHIM signal is too weak to be detected using X-rays only, the small-scale correlation between X-ray and SZ maps is dominated by the high-redshift WHIM. This makes the analysis of the SZ signal in support of X-rays a promising tool to study the early time WHIM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2

Recently reported synthesis of FeO 2 at high pressure has stimulated great interest in exploring this new iron oxide and elucidating its properties. Here, we present a systematic computational study of crystal structure, chemical bonding, and sound velocity of FeO 2 in a wide range of pressure. Our results establish thermodynamic stability of the experimentally observed pyrite phase (P-phase) of FeO 2 at pressures above 74 GPa and unveil two metastable FeO 2 phases in Pbcn and P4 2 /mnm symmetry at lower pressures. Simulated x-ray diffraction (XRD) spectra of Pbcn and P4 2 /mnm FeO 2 match well with measured XRD data of the decompression products of P-phase FeO 2 , providing compelling evidence for the presence of these metastable phases. Energetic calculations reveal unusually soft O-O bonds in P-phase FeO 2 stemming from a low-frequency libration mode of FeO 6 octahedra, rendering the O-O bond length highly sensitive to computational and physical environments. Calculated sound-velocity profiles of P-phase FeO 2 are markedly different from those of the Pbcn and P4 2 /mnm phases, underscoring their distinct seismic signatures. Here our findings offer insights for understanding the rich structural, bonding, and elastic behaviors of this newly discovered iron oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Weak corrections are relevant for dark matter indirect detection

The computation of the energy spectra of Standard Model particles originated from the annihilation/decay of dark matter particles is of primary importance in indirect searches of dark matter. We compute how the inclusion of electroweak corrections significantly alter such spectra when the mass M of dark matter particles is larger than the electroweak scale: soft electroweak gauge bosons are copiously radiated opening new channels in the final states which otherwise would be forbidden if such corrections are neglected. All stable particles are therefore present in the final spectrum, independently of the primary channel of dark matter annihilation/decay. Such corrections are model-independent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Coulomb corrections for the nonflip and spin-flip electromagnetic 𝑝 ↑⁢ 𝐴 amplitudes

It is demonstrated that, within the eikonal approach, the Coulomb corrections to the elastic electromagnetic nonflip and spin-flip proton-nucleus amplitudes are identical when the two amplitudes share the same exponential form factors. This result allows Coulomb corrections to be computed numerically, and with high precision, for both electromagnetic and hadronic elastic 𝑝 ↑⁢ 𝐴 amplitudes in the massless-photon limit, including the effects of soft magnetic photon exchange. The method relies on analytical expressions and numerical integrations over a finite impact-parameter range with nonsingular integrands, providing a practical and systematically controlled framework for phenomenological applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

A new method for tracking organ motion on diagnostic ultrasound images

Purpose: Respiratory-gated irradiation is effective in reducing the margins of a target in the case of abdominal organs, such as the liver, that change their position as a result of respiratory motion. However, existing technologies are incapable of directly measuring organ motion in real-time during radiation beam delivery. Hence, the authors proposed a novel quantitative organ motion tracking method involving the use of diagnostic ultrasound images; it is noninvasive and does not entail radiation exposure. In the present study, the authors have prospectively evaluated this proposed method. Methods: The method involved real-time processing of clinical ultrasound imaging data rather than organ monitoring; it comprised a three-dimensional ultrasound device, a respiratory sensing system, and two PCs for data storage and analysis. The study was designed to evaluate the effectiveness of the proposed method by tracking the gallbladder in one subject and a liver vein in another subject. To track a moving target organ, the method involved the control of a region of interest (ROI) that delineated the target. A tracking algorithm was used to control the ROI, and a large number of feature points and an error correction algorithm were used to achieve long-term tracking of the target. Tracking accuracy was assessed in terms of how well the ROI matched the center of the target. Results: The effectiveness of using a large number of feature points and the error correction algorithm in the proposed method was verified by comparing it with two simple tracking methods. The ROI could capture the center of the target for about 5 min in a cross-sectional image with changing position. Indeed, using the proposed method, it was possible to accurately track a target with a center deviation of 1.54 ± 0.9 mm. The computing time for one frame image using our proposed method was 8 ms. It is expected that it would be possible to track any soft-tissue organ or tumor with large deformations and changing cross-sectional position using this method. Conclusions: The proposed method achieved real-time processing and continuous tracking of the target organ for about 5 min. It is expected that our method will enable more accurate radiation treatment than is the case using indirect observational methods, such as the respiratory sensor method, because of direct visualization of the tumor. Results show that this tracking system facilitates safe treatment in clinical practice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A large-scale study of soft-errors on GPUs in the field

Parallelism provided by the GPU architecture has enabled domain scientists to simulate physical phenomena at a much faster rate and finer granularity than what was previously possible by CPU-based large-scale clusters. Architecture researchers have been investigating reliability characteristics of GPUs and innovating techniques to increase the reliability of these emerging computing devices. Such efforts are often guided by technology projections and simplistic scientific kernels, and performed using architectural simulators and modeling tools. Lack of large-scale field data impedes the effectiveness of such efforts. This study attempts to bridge this gap by presenting a large-scale field data analysis of GPU reliability. We characterize and quantify different kinds of soft-errors on the Titan supercomputer's GPU nodes. Our study uncovers several interesting and previously unknown insights about the characteristics and impact of soft-errors.

Nie, Bin↗
DOE OSTI2022

ASK: Adversarial Soft k-Nearest Neighbor Attack and Defense

K-Nearest Neighbor (kNN)-based deep learning methods have been applied to many applications due to their simplicity and geometric interpretability. However, the robustness of kNN-based deep classification models has not been thoroughly explored and kNN attack strategies are underdeveloped. In this paper, we first propose an Adversarial Soft kNN (ASK) loss for developing more effective kNN-based deep neural network attack strategies and designing better defense methods against them. Our ASK loss provides a differentiable surrogate of the expected kNN classification error. It is also interpretable as it preserves the mutual information between the perturbed input and the in-class-reference data. We use the ASK loss to design a novel attack method called the ASK-Attack (ASK-Atk), which shows superior attack efficiency and accuracy degradation relative to previous kNN attacks on hidden layers. We then derive an ASK-Defense (ASK-Def) method that optimizes the worst-case ASK training loss. Experiments on CIFAR-10 (ImageNet) show that (i) ASK-Atk achieves ≥13% (≥ 13% ) improvement in attack success rate over previous kNN attacks, and (ii) ASK-Def outperforms the conventional adversarial training method by ≥ 6.9% (≥ 3.5% ) in terms of robustness improvement. Relevant codes are available at https://github.com/wangren09/ASK .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Collins-Soper kernel and reduced soft function in lattice QCD

We evaluate the Collins-Soper kernel and the reduced soft function in lattice QCD, incorporating 𝒪⁡(𝛼 𝑠 ) matching corrections. The calculation relies on the evaluation of the quasitransverse momentum–dependent wave function with asymmetric staple-shaped quark bilinear operators and four-point meson form factors. These quantities are computed nonperturbatively using two 𝑁 𝑓 =2 + 1 + 1 twisted-mass fermion ensembles with the same lattice spacing of 𝑎 = 0.093 fm: the first ensemble has a lattice size of 24 3 × 48 and a pion mass of 346 MeV, and the second one has a lattice size of 32 3 × 64 and a pion mass of 261 MeV. The Collins-Soper kernel and the soft function are needed for the determination of the transverse momentum–dependent parton distribution functions.

Lattice QCD↗
DOE OSTI2015

The minimal SUSY B - L model: from the unification scale to the LHC

Here, this paper introduces a random statistical scan over the high-energy initial parameter space of the minimal SUSY B - L model — denoted as the B - L MSSM. Each initial set of points is renormalization group evolved to the electroweak scale — being subjected, sequentially, to the requirement of radiative B - L and electroweak symmetry breaking, the present experimental lower bounds on the B - L vector boson and sparticle masses, as well as the lightest neutral Higgs mass of ~125 GeV. The subspace of initial parameters that satisfies all such constraints is presented, shown to be robust and to contain a wide range of different configurations of soft supersymmetry breaking masses. The low-energy predictions of each such “valid” point — such as the sparticle mass spectrum and, in particular, the LSP — are computed and then statistically analyzed over the full subspace of valid points. Finally, the amount of fine-tuning required is quantified and compared to the MSSM computed using an identical random scan. The B - L MSSM is shown to generically require less fine-tuninng.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A comparison between radiation therapists and medical specialists in the use of kilovoltage cone-beam computed tomography scans for potential lung cancer radiotherapy target verification and adaptation

Target volume matching using cone-beam computed tomography (CBCT) is the preferred treatment verification method for lung cancer in many centers. However, radiation therapists (RTs) are trained in bony matching and not soft tissue matching. The purpose of this study was to determine whether RTs were equivalent to radiation oncologists (ROs) and radiologists (RDs) in alignment of the treatment CBCT with the gross tumor volume (GTV) defined at planning and in delineating the GTV on the treatment CBCT, as may be necessary for adaptive radiotherapy. In this study, 10 RTs, 1 RO, and 1 RD performed a manual tumor alignment and correction of the planning GTV to a treatment CBCT to generate an isocenter correction distance for 15 patient data sets. Participants also contoured the GTV on the same data sets. The isocenter correction distance and the contoured GTVs from the RTs were compared with the RD and RO. The mean difference in isocenter correction distances was 0.40 cm between the RO and RD, 0.51 cm between the RTs, and RO and 0.42 cm between the RTs and RD. The 95% CIs were smaller than the equivalence limit of 0.5 cm, indicating that the RTs were equivalent to the RO and RD. For GTV delineation comparisons, the RTs were not found to be equivalent to the RD or RO. The alignment of the planning defined GTV and treatment CBCT using soft tissue matching by the RTs has been shown to be equivalent to those by the RO and RD. However, tumor delineation by the RTs on the treatment CBCT was not equivalent to that of the RO and RD. Thus, it may be appropriate for RTs to undertake soft tissue alignment based on CBCT; however, further investigation may be necessary before RTs undertake delineation for adaptive radiotherapy purposes.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spin polarized photons from an axially charged plasma at weak coupling: Complete leading order

In the presence of (approximately conserved) axial charge in the QCD plasma at finite temperature, the emitted photons are spin aligned, which is a unique P- and CP-odd signature of axial charge in the photon emission observables. We compute this “P-odd photon emission rate” in a weak coupling regime at a high temperature limit to complete leading order in the QCD coupling constant: the leading log as well as the constant under the log. As in the P-even total emission rate in the literature, the computation of the P-odd emission rate at leading order consists of three parts: (1) Compton and pair annihilation processes with hard momentum exchange, (2) soft t- and u-channel contributions with hard thermal loop resummation, (3) Landau-Pomeranchuk-Migdal resummation of collinear bremsstrahlung and pair annihilation. In conclusion, we present analytical and numerical evaluations of these contributions to our P-odd photon emission rate observable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

WE-G-18A-01: JUNIOR INVESTIGATOR WINNER - Low-Dose C-Arm Cone-Beam CT with Model-Based Image Reconstruction for High-Quality Guidance of Neurosurgical Intervention

Purpose: To address the challenges of image quality, radiation dose, and reconstruction speed in intraoperative cone-beam CT (CBCT) for neurosurgery by combining model-based image reconstruction (MBIR) with accelerated algorithmic and computational methods. Methods: Preclinical studies involved a mobile C-arm for CBCT imaging of two anthropomorphic head phantoms that included simulated imaging targets (ventricles, soft-tissue structures/bleeds) and neurosurgical procedures (deep brain stimulation (DBS) electrode insertion) for assessment of image quality. The penalized likelihood (PL) framework was used for MBIR, incorporating a statistical model with image regularization via an edgepreserving penalty. To accelerate PL reconstruction, the ordered-subset, separable quadratic surrogates (OS-SQS) algorithm was modified to incorporate Nesterov's method and implemented on a multi-GPU system. A fair comparison of image quality between PL and conventional filtered backprojection (FBP) was performed by selecting reconstruction parameters that provided matched low-contrast spatial resolution. Results: CBCT images of the head phantoms demonstrated that PL reconstruction improved image quality (∼28% higher CNR) even at half the radiation dose (3.3 mGy) compared to FBP. A combination of Nesterov's method and fast projectors yielded a PL reconstruction run-time of 251 sec (cf., 5729 sec for OS-SQS, 13 sec for FBP). Insertion of a DBS electrode resulted in severe metal artifact streaks in FBP reconstructions, whereas PL was intrinsically robust against metal artifact. The combination of noise and artifact was reduced from 32.2 HU in FBP to 9.5 HU in PL, thereby providing better assessment of device placement and potential complications. Conclusion: The methods can be applied to intraoperative CBCT for guidance and verification of neurosurgical procedures (DBS electrode insertion, biopsy, tumor resection) and detection of complications (intracranial hemorrhage). Significant improvement in image quality, dose reduction, and reconstruction time of ∼4 min will enable practical deployment of low-dose C-arm CBCT within the operating room. AAPM Research Seed Funding (2013-2014); NIH Fellowship F32EB017571; Siemens Healthcare (XP Division)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Nanoscale effects in the characterization of viscoelastic materials with atomic force microscopy: Coupling of a quasi-three-dimensional standard linear solid model with in-plane surface interactions

Significant progress has been accomplished in the development of experimental contact-mode and dynamic-mode atomic force microscopy (AFM) methods designed to measure surface material properties. However, current methods are based on one-dimensional (1D) descriptions of the tip-sample interaction forces, thus neglecting the intricacies involved in the material behavior of complex samples (such as soft viscoelastic materials) as well as the differences in material response between the surface and the bulk. In order to begin to address this gap, a computational study is presented where the sample is simulated using an enhanced version of a recently introduced model that treats the surface as a collection of standard-linear-solid viscoelastic elements. The enhanced model introduces in-plane surface elastic forces that can be approximately related to a two-dimensional (2D) Young's modulus. Relevant cases are discussed for single-and multifrequency intermittent-contact AFM imaging, with focus on the calculated surface indentation profiles and tip-sample interaction force curves, as well as their implications with regards to experimental interpretation. A variety of phenomena are examined in detail, which highlight the need for further development of more physically accurate sample models that are specifically designed for AFM simulation. As a result, a multifrequency AFM simulation tool based on the above sample model is provided as supporting information.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The effect of support functions in a computerized procedure system on interface management tasks - 235

By adapting digital and computer technology, the design of main control rooms (MCR) in nuclear power plants has been changed. When operators operate a nuclear power plant, the tasks using soft controls in advanced MCRs include primary tasks and secondary tasks. Primary tasks are to control nuclear power plant devices and secondary tasks are to find appropriate screens or devices by screen navigations and selections before performing the primary task. The secondary task including interface management tasks is newly introduced in advanced MCRs. In this paper, the tasks are analyzed based on the simulation data of APR1400 which is one of the digitalized nuclear power plants. For analyzing tasks, the unit tasks are divided into three types: navigation, manipulation, and acknowledgement. The primary task represents the manipulation of devices and the secondary task indicates the navigating screens, opening control panels, closing control panels, and confirming the acknowledging alarms. To analyze the effect of support functions of a computerized procedure system (CPS), one of the functions which is expected to have a significant effect on the secondary tasks was considered, that is 'related screen link button.' Two factors, 'ratio of screen alteration' and 'ratio of using screen link button', were used to see the effect of 'related screen link button'. From the task analysis result, it was observed that the secondary tasks which is one of the unique features in advanced MCRs have a quite much portion than that of the primary tasks. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

SU-D-9A-03: STAMP: Simulator for Texture Analysis in MRI/PET

Purpose: To develop a convenient simulation platform to facilitate PET/MR image analysis with the prospect of gaining a better understanding of the influence of acquisition parameters on PET/MRI textural features. The simulation platform is demonstrated by showing textural variations of a representative case study using different image acquisition parameters. Methods: The simulation platform is composed of MRI simulators JEMRIS and SIMRI to achieve simulations of customized MRI sequences on sample tumor models. The PET simulator GATE is used to get 2D and 3D Monte Carlo acquisitions of voxelized PET sources using a phantom geometry and a customized scanner architecture. The platform incorporates a series of graphical user interfaces written in Matlab. Two GUIs are used to facilitate communication with the simulation executables installed on a computer cluster. A third GUI is used to collect and display the clinical and simulated images, as well as fused PET/MRI images, and perform computation of textural features.To illustrate the capabilities of this platform, one FDG-PET and T1-weighted (T1w) digitized tumor models were generated from clinical images of a soft-tissue sarcoma patient. Numerically simulated MR images were produced using 3 different echo times (TE) and 5 different repetition times (TR). PET 2D images were simulated using an OSEM algorithm with 1 to 32 iterations and a post-reconstruction Gaussian filter of 0, 2, 4 or 6 mm width. Results: STAMP was successfully used to produce numerically simulated FDG-PET and MRI images, and to calculate their corresponding textures. Three typical textures (GLCM-Contrast, GLSZM-ZSV and NGTDM-Coarseness) were found to vary by a range of 45% on average compared to reference scanning conditions in the case of FDG-PET, and by a range of 40% in the case of T1w MRI. Conclusion: We have successfully developed a Matlab-based simulation platform to facilitate PET/MRI texture image analysis for outcome prediction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗