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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Subleading power rapidity divergences and power corrections for q T

A number of important observables exhibit logarithms in their perturbative description that are induced by emissions at widely separated rapidities. These include transverse-momentum (q T ) logarithms, logarithms involving heavy-quark or electroweak gauge boson masses, and small-x logarithms. In this paper, we initiate the study of rapidity logarithms, and the associated rapidity divergences, at subleading order in the power expansion. This is accomplished using the soft collinear effective theory (SCET). We discuss the structure of subleading-power rapidity divergences and how to consistently regulate them. We introduce a new pure rapidity regulator and a corresponding MS¯-like scheme, which handles rapidity divergences while maintaining the homogeneity of the power expansion. We find that power-law rapidity divergences appear at subleading power, which give rise to derivatives of parton distribution functions. As a concrete example, we consider the q T spectrum for color-singlet production, for which we compute the complete $q$ $^{2}_{T}$/Q 2 suppressed power corrections at O(α s ), including both logarithmic and nonlogarithmic terms. Our results also represent an important first step towards carrying out a resummation of subleading-power rapidity logarithms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Formation of the Radiation Conditions by the Nuclear Reactor of a Power Facility with Direct Energy Conversion

Computational and design studies of the arrangement of an autonomous power unit with a nuclear reaction in a sparsely populated location characterized by weak soil are presented. A variant of a possible arrangement of the reactor taking account of the requirements of the facility is shown. The radioactive emission around the reactor and the distribution of heat emission in the soil, for picking and determining the number of cooling elements, are calculated. A technical solution that provides for the installation of a nuclear reactor in soft ground is proposed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface

Herein we investigate ion pairing at weakly charged hydrophobic/water interfaces. In particular, the speciation of the thiocyanate (SCN-) ion in the vicinity of the nano aqueous (NaSCN solution) - hydrophobic (dodecane) interface in the presence of tetraalkylammonium groups attached to dodecyl chains (DTA+). This combined simulation and experimental approach finds that the SCN- interfacial ion pairs already form at concentrations as low as 5 mM and exist in three distinct, detectable structural motifs controlled by the SCN- concentration in the aqueous phase. The first is the association with the DTA+, followed by hydrophobic adsorption to the interface with the sulfur end of the SCN-, followed by an oppositely aligned SCN- absorption with a solvated nitrogen end of the SCN-. These different structures are formed due to subtle shifts in interactions and their elucidation requires multiple surface sensitive measurements in conjunction with the description of the interface using a representation of the interactions with quantum density functional theory (DFT). Together, this study reveals that we can both simultaneously control and detect subtle changes in the speciation of ions in the vicinity of soft interfaces. This work is supported by the Julia Jacobi Foundation and the European Research Council (grant number 616305). Christopher J. Mundy is supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences. Marcel D. Baer is supported within the Materials Synthesis and Simulation Across Scales (MS3) Initiative through the Laboratory Research and Development Program at Pacific Northwest National Laboratory (PNNL). The calculations utilized resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231. PNNL is a multiprogram national laboratory operated by Battelle for the US DOE.

Zdrali, Evangelia↗
DOE OSTI2018

Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy

Zeolitic imidazolate frameworks (ZIFs)—a subset of metal–organic frameworks (MOFs)—have recently attracted immense attention. Many crystalline ZIFs (c-ZIFs) have highly porous zeolite structures that are ideal for molecular encapsulation. Recently emerging non-crystalline or amorphous ZIFs (a-ZIFs) with a similar short-range order are of interest because they can be converted from c-ZIFs for large-scale production. Here, we present a computational study of the deformation behavior of a unique a-ZIF model by simulating step-wise compression and expansion with strains between –0.389 and +0.376. An insulator-to-metal transition is observed at 51 GPa leading to a multicomponent light amorphous alloy of only 3.68 g (cm) –3 . A high-density amorphous-to-amorphous phase transition is observed due to the sudden formation of N–N bond pairs. Here, the systematic expansion of the a-ZIF retains the framework softness until it fractures at high strain. Based on the expansion data, we propose an empirical formula for super-soft materials, which is in line with available experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Fragmentation inside an identified jet

Using Soft-Collinear Effective Theory (SCET) we derive factorization formulae for semi-inclusive processes where a light hadron h fragments from a jet whose invariant mass is measured. Our analysis yields a novel 'fragmenting jet function' G{sub i}{sup h}(s,z) that depends on the jet invariant mass {radical}(s), and on the fraction z of the large light-cone momentum components of the hadron and the parent parton i. We show that G{sub i}{sup h}(s,z) can be computed in terms of perturbatively calculable coefficients, J{sub ij}(s,z/x), integrated against standard non-perturbative fragmentation functions, D{sub j}{sup h}(x). Our analysis yields a simple replacement rule that allows any factorization theorem depending on a jet function J{sub i} to be converted to a semi-inclusive process with a fragmenting hadron h.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distribution

A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to “soft” corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-G-JeP4-14: Assessment of Inter- and Intra-Fractional Motion for Extremity Soft Tissue Sarcoma Patients by Using In-House Real-Time Optical Image-Based Monitoring System

Purpose: This study aimed to assess inter- and intra-fractional motion for extremity Soft Tissue Sarcoma (STS) patients, by using in-house real-time optical image-based monitoring system (ROIMS) with infra-red (IR) external markers. Methods: Inter- and intra-fractional motions for five extremity (1 upper, 4 lower) STS patients received postoperative 3D conformal radiotherapy (3D-CRT) were measured by registering the image acquired by ROIMS with the planning CT image (REG-ROIMS). To compare with the X-ray image-based monitoring, pre- and post-treatment cone beam computed tomography (CBCT) scans were performed once per week and registered with planning CT image as well (REG-CBCT). If the CBCT scan is not feasible due to the large couch shift, AP and LR on-board imager (OBI) images were acquired. The comparison was done by calculating mutual information (MI) of those registered images. Results: The standard deviation (SD) of the inter-fractional motion was 2.6 mm LR, 2.8 mm SI, and 2.0 mm AP, and the SD of the intra-fractional motion was 1.4 mm, 2.1 mm, and 1.3 mm in each axis, respectively. The SD of rotational inter-fractional motion was 0.6° pitch, 0.9° yaw, and 0.8° roll and the SD of rotational intra-fractional motion was 0.4° pitch, 0.9° yaw, and 0.7° roll. The derived averaged MI values were 0.83, 0.92 for REG-CBCT without rotation and REG-ROIMS with rotation, respectively. Conclusion: The in-house real-time optical image-based monitoring system was implemented clinically and confirmed the feasibility to assess inter- and intra-fractional motion for extremity STS patients while the daily basis and real-time CBCT scan is not feasible in clinic.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Spectral studies of soft x-ray radiation of laser-produced plasma of various target materials in a wide spectral range

Here, the work is devoted to experimental study of soft X-ray radiation spectra of laser produced plasma in a wide spectral range 5–100 Å at the “Kamerton” facility (GPI) with pulse duration 70 ps, pulse energy 1–5 J, wavelength 0.53 microns at which the laser intensity (power flux density) of 7×10 14 – 3.5×10 15 W/cm 2 was achieved. A spectrograph was used, which had transmission diffraction gratings with a ratio of the elementary gap to the period of the structure of 0.25 and 0.41. Detection was performed on both UV-4 X-ray photo film and Fuji TR fluorescent imaging plate. Solid samples from Al, Si, Ti, Cu, Ta and W were used as targets. The ionization states of the plasma corresponding to various electron temperatures were calculated, which made it possible to estimate the electron temperature by comparison these calculation results with the experimentally obtained spectra. The estimated electron temperature, which depends on the laser pulse energy and the target material, varied within the range of 100–450 eV. To verify the correctness of the temperature estimations obtained by such comparison a numerical simulation of plasma radiation was carried out by the use of PrismSPECT computer program. It was found that the results of this simulation are in a good agreement with estimations on the base of experimentally obtained spectra. The analysis of these spectra showed that tantalum, tungsten or titanium targets are the best candidates among the tested ones for the use of laser produced plasma as a radiation source in the "water window" spectral range (23–44 Å) for applications in biology and medicine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dual energy CT for attenuation correction with PET/CT

Purpose: The authors evaluate the energy dependent noise and bias properties of monoenergetic images synthesized from dual-energy CT (DECT) acquisitions. These monoenergetic images can be used to estimate attenuation coefficients at energies suitable for positron emission tomography (PET) and single-photon emission computed tomography (SPECT) imaging. This is becoming more relevant with the increased use of quantitative imaging by PET/CT and SPECT/CT scanners. There are, however, potential variations in the noise and bias of synthesized monoenergetic images as a function of energy. Methods: The authors used analytic approximations and simulations to estimate the noise and bias of synthesized monoenergetic images of water-filled cylinders with different shapes and the NURBS-based cardiac-torso (NCAT) phantom from 40 to 520 keV, the range of SPECT and PET energies. The dual-kVp spectra were based on the GE Lightspeed VCT scanner at 80 and 140 kVp with added filtration of 0.5 mm Cu. The authors evaluated strategies of noise suppression with sinogram smoothing and dose minimization with reduction of tube currents at the two kVp settings. The authors compared the impact of DECT-based attenuation correction with single-kVp CT-based attenuation correction on PET quantitation for the NCAT phantom for soft tissue and high-Z materials of bone and iodine contrast enhancement. Results: Both analytic calculations and simulations displayed the expected minimum noise value for a synthesized monoenergetic image at an energy between the mean energies of the two spectra. In addition the authors found that the normalized coefficient of variation in the synthesized attenuation map increased with energy but reached a plateau near 160 keV, and then remained constant with increasing energy up to 511 keV and beyond. The bias was minimal, as the linear attenuation coefficients of the synthesized monoenergetic images were within 2.4% of the known true values across the entire energy range. Compared with no sinogram smoothing, sinogram smoothing can dramatically reduce noise in the DECT-derived attenuation map. Through appropriate selection of tube currents for high and low kVp scans, DECT can deliver roughly the same amount of radiation dose as that of a single kVp CT scan, but could be used for PET attenuation correction with reduced bias in contrast agent regions by a factor of ∼2.6 and slightly reduced RMSE for the total image. Conclusions: When DECT is used for attenuation correction at higher energies, there is a noise amplification that is dependent on the energy of the synthesized monoenergetic image of linear attenuation coefficients. Sinogram smoothing reduces the noise amplification in DECT-derived attenuation maps without increasing bias. With an appropriate selection of CT techniques, a DECT scan with the same radiation dose as a single CT scan can result in a PET image with improved quantitative accuracy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Proton dose calculation on scatter-corrected CBCT image: Feasibility study for adaptive proton therapy

Purpose: To demonstrate the feasibility of proton dose calculation on scatter-corrected cone-beam computed tomographic (CBCT) images for the purpose of adaptive proton therapy. Methods: CBCT projection images were acquired from anthropomorphic phantoms and a prostate patient using an on-board imaging system of an Elekta infinity linear accelerator. Two previously introduced techniques were used to correct the scattered x-rays in the raw projection images: uniform scatter correction (CBCT{sub us}) and a priori CT-based scatter correction (CBCT{sub ap}). CBCT images were reconstructed using a standard FDK algorithm and GPU-based reconstruction toolkit. Soft tissue ROI-based HU shifting was used to improve HU accuracy of the uncorrected CBCT images and CBCT{sub us}, while no HU change was applied to the CBCT{sub ap}. The degree of equivalence of the corrected CBCT images with respect to the reference CT image (CT{sub ref}) was evaluated by using angular profiles of water equivalent path length (WEPL) and passively scattered proton treatment plans. The CBCT{sub ap} was further evaluated in more realistic scenarios such as rectal filling and weight loss to assess the effect of mismatched prior information on the corrected images. Results: The uncorrected CBCT and CBCT{sub us} images demonstrated substantial WEPL discrepancies (7.3 ± 5.3 mm and 11.1 ± 6.6 mm, respectively) with respect to the CT{sub ref}, while the CBCT{sub ap} images showed substantially reduced WEPL errors (2.4 ± 2.0 mm). Similarly, the CBCT{sub ap}-based treatment plans demonstrated a high pass rate (96.0% ± 2.5% in 2 mm/2% criteria) in a 3D gamma analysis. Conclusions: A priori CT-based scatter correction technique was shown to be promising for adaptive proton therapy, as it achieved equivalent proton dose distributions and water equivalent path lengths compared to those of a reference CT in a selection of anthropomorphic phantoms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Simplicity from recoil: the three-loop soft function and factorization for the energy-energy correlation

We derive an operator based factorization theorem for the energy-energy correlation (EEC) observable in the back-to-back region, allowing the cross section to be written as a convolution of hard, jet and soft functions. We prove the equivalence of the soft functions for the EEC and color singlet transverse-momentum resummation to all-loop order, and give their analytic result to three-loops. Large logarithms appearing in the perturbative expansion of the EEC can be resummed to all orders using renormalization group evolution. We give analytic results for all required anomalous dimensions to three-loop order, providing the first example of a transverse-momentum (recoil) sensitive e + e - event shape whose anomalous dimensions are known at this order. The EEC can now be computed to next-to-next-to-next-to-leading logarithm matched to next-to-next-to-leading order, making it a prime candidate for precision QCD studies and extractions of the strong coupling constant. Lastly, we anticipate that our factorization theorem will also be crucial for understanding non-perturbative power corrections for the EEC, and their relationship to those appearing in other observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Linear Boltzmann transport for jet propagation in the quark-gluon plasma: Inelastic processes and jet modification

A linear Boltzmann transport (LBT) Monte Carlo model has been developed to describe jet propagation and interaction with the quark-gluon plasma (QGP) in relativistic heavy-ion collisions. A complete set of elastic-scattering processes and medium-induced gluon emissions based on the higher-twist formalism are incorporated for both jet shower and medium recoil partons. It has been employed to describe experimental data on large transverse momentum hadron and jet spectra, correlation and jet substructures in high-energy heavy-ion collisions. Here, we document in detail the structure of the model and validation of the Monte Carlo implementations of the physics processes in LBT, in particular, the inelastic process of medium-induced gluon radiation. We carry out a comprehensive examination of the jet-medium interaction as implemented in LBT through energy loss and momentum broadening of a single hard parton, the energy and transverse momentum transfer from leading partons to medium-induced gluons and jet-induced medium excitation, and medium modification of reconstructed jets in a static and uniform medium. With realistic and event-by-event hydrodynamic medium in heavy-ion collisions, we compute and compare with experimental data on the jet cone-size dependence of the single inclusive jet suppression at both the BNL Relativistic Heavy-Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC), the dijet asymmetry at the LHC and γ-jet correlation at RHIC. Effects of medium-induced gluon emissions and jet-induced medium excitation on jet observables are systematically examined. Rescatterings of the radiated gluons and recoil partons with the QGP are found essential to account for the enhancement of soft particle yield toward the edge of the jet cone.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Posterior Regularized Bayesian Neural Network

Traditional NNs often lack the ability for uncertainty quantification. Bayesian NNs(BNNs) could help measure the confidence level by using distributions in NNs modeling. Besides, knowledge is commonly available and could improve the performance of BNNs if it can be properly incorporated. In this work, we propose a novel Posterior-Regularized BNN(PR-BNN) model by incorporating soft and hard constraints as a posterior regularization term. We also propose an augmented Lagrangian method and stochastic optimization algorithm for efficient updating via Monte Carlo sampling. The simulations and case studies for solar PV plants have shown the performance improvement of the proposed model over traditional BNNs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Unveiling mesoscopic structures in distorted lamellar phases through deep learning-based small angle neutron scattering analysis

Hypothesis: The formation of distorted lamellar phases, distinguished by their arrangement of crumpled, stacked layers, is frequently accompanied by the disruption of long-range order, leading to the formation of interconnected network structures commonly observed in the sponge phase. Nevertheless, traditional scattering functions grounded in deterministic modeling fall short of fully representing these intricate structural characteristics. Our hypothesis posits that a deep learning method, in conjunction with the generalized leveled wave approach used for describing structural features of distorted lamellar phases, can quantitatively unveil the inherent spatial correlations within these phases. Experiments and Simulations: This report outlines a novel strategy that integrates convolutional neural networks and variational autoencoders, supported by stochastically generated density fluctuations, into a regression analysis framework for extracting structural features of distorted lamellar phases from small angle neutron scattering data. To evaluate the efficacy of our proposed approach, we conducted computational accuracy assessments and applied it to the analysis of experimentally measured small angle neutron scattering spectra of AOT surfactant solutions, a frequently studied lamellar system. Findings: The findings unambiguously demonstrate that deep learning provides a dependable and quantitative approach for investigating the morphology of wide variations of distorted lamellar phases. It is adaptable for deciphering structures from the lamellar to sponge phase including intermediate structures exhibiting fused topological features. In conclusion, this research highlights the effectiveness of deep learning methods in tackling complex issues in the field of soft matter structural analysis and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Water sub-diffusion in membranes for fuel cells

We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated perfluoro-sulfonic acid compounds employed as electrolytes in fuel cells. These materials form phase-separated morphologies that show outstanding proton-conducting properties, directly related to the state and dynamics of the absorbed water. We have quantified water motion and ion transport by combining Quasi Elastic Neutron Scattering, Pulsed Field Gradient Nuclear Magnetic Resonance, and Molecular Dynamics computer simulation. Effective water and ion diffusion coefficients have been determined together with their variation upon hydration at the relevant atomic, nanoscopic and macroscopic scales, providing a complete picture of transport. We demonstrate that confinement at the nanoscale and direct interaction with the charged interfaces produce anomalous sub-diffusion, due to a heterogeneous space-dependent dynamics within the ionic nanochannels. This is irrespective of the details of the chemistry of the hydrophobic confining matrix, confirming the statistical significance of our conclusions. Our findings turn out to indicate interesting connections and possibilities of crossfertilization with other domains, including biophysics. They also establish fruitful correspondences with advanced topics in statistical mechanics, resulting in new possibilities for the analysis of Neutron scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Global symmetries and renormalizability of Lee-Wick theories

In this paper we discuss the global symmetries and the renormalizability of Lee-Wick (LW) scalar QED. In particular, in the ''auxiliary-field'' formalism we identify softly broken SO(1,1) global symmetries of the theory. We introduce SO(1,1) invariant gauge-fixing conditions that allow us to show in the auxiliary-field formalism directly that the number of superficially divergent amplitudes in a LW Abelian gauge theory is finite. To illustrate the renormalizability of the theory, we explicitly carry out the one-loop renormalization program in LW scalar QED and demonstrate how the counterterms required are constrained by the joint conditions of gauge and SO(1,1) invariance. We also compute the one-loop beta functions in LW scalar QED and contrast them with those of ordinary scalar QED.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

SU-F-BRF-03: Quality Assurance of Deformable Image Registration in Radiotherapy

Purpose: To introduce methods to analyze Deformable Image Registration (DIR) and identify regions of potential DIR errors. Methods: DIR Deformable Vector Fields (DVFs) quantifying patient anatomic changes were evaluated using the Jacobian determinant and the magnitude of DVF curl as functions of tissue density and tissue type. These quantities represent local relative deformation and rotation, respectively. Large values in dense tissues can potentially identify non-physical DVF errors. For multiple DVFs per patient, histograms and visualization of DVF differences were also considered. To demonstrate the capabilities of methods, we computed multiple DVFs for each of five Head and Neck (H'N) patients (P1–P5) via a Fast-symmetric Demons (FSD) algorithm and via a Diffeomorphic Demons (DFD) algorithm, and show the potential to identify DVF errors. Results: Quantitative comparisons of the FSD and DFD registrations revealed <0.3 cm DVF differences in >99% of all voxels for P1, >96% for P2, and >90% of voxels for P3. While the FSD and DFD registrations were very similar for these patients, the Jacobian determinant was >50% in 9–15% of soft tissue and in 3–17% of bony tissue in each of these cases. The volumes of large soft tissue deformation were consistent for all five patients using the FSD algorithm (mean 15%±4% volume), whereas DFD reduced regions of large deformation by 10% volume (785 cm{sup 3}) for P4 and by 14% volume (1775 cm{sup 3}) for P5. The DFD registrations resulted in fewer regions of large DVF-curl; 50% rotations in FSD registrations averaged 209±136 cm{sup 3} in soft tissue and 10±11 cm{sup 3} in bony tissue, but using DFD these values were reduced to 42±53 cm{sup 3} and 1.1±1.5 cm{sup 3}, respectively. Conclusion: Analysis of Jacobian determinant and curl as functions of tissue density can identify regions of potential DVF errors by identifying non-physical deformations and rotations. Collaboration with Phillips Healthcare, as indicated in authorship.

60 APPLIED LIFE SCIENCES↗