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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Matching Electron Beams Without Secondary Collimation for Treatment of Extensive Recurrent Chest-Wall Carcinoma

Matching electron beams without secondary collimators (applicators) were used for treatment of extensive, recurrent chest-wall carcinoma. Due to the wide penumbra of such beams, the homogeneity of the dose distribution at and around the junction point is clinically acceptable and relatively insensitive to positional errors. Specifically, dose around the junction point is homogeneous to within ±4% as calculated from beam profiles, while the positional error of 1 cm leaves this number essentially unchanged. The experimental isodose distribution in an anthropomorphic phantom supports this conclusion. Two electron beams with wide penumbra were used to cover the desired treatment area with satisfactory dose homogeneity. The technique is relatively simple yet clinically useful and can be considered a viable alternative for treatment of extensive chest-wall disease. The steps are suggested to make this technique more universal.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Extension of the input–output relation for a Michelson interferometer to arbitrary coherent-state light sources: Gravitational-wave detector and weak-value amplification

An extension of the input–output relation for a conventional Michelson interferometric gravitational-wave detector is carried out to treat an arbitrary coherent state for the injected optical beam. This extension is one of necessary researches toward the clarification of the relation between conventional gravitational-wave detectors and a simple model of a gravitational-wave detector inspired by weak-measurements in Nishizawa (2015). The derived input–output relation describes not only a conventional Michelson-interferometric gravitational-wave detector but also the situation of weak measurements. As a result, we may say that a conventional Michelson gravitational-wave detector already includes the essence of the weak-value amplification as the reduction of the quantum noise from the light source through the measurement at the dark port.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Mass-jump and mass-bump boundary conditions for singular self-adjoint extensions of the Schrödinger operator in one dimension

Highlights: • Self-adjoint extensions in terms of variable mass are considered. • The local δ’-potential corresponds to the “mass-jump”. • The non-local δ’-potential correspond to the “mass-bump”. • A quantized magnetic flux is present in the “mass-jump” case. • The “mass-bump” case is of pure potential, i.e. “electrostatic” nature. - Abstract: Physical realizations of non-standard singular self-adjoint extensions for one-dimensional Schrödinger operator in terms of the mass-jump are considered. It is shown that corresponding boundary conditions can be realized for the Hamiltonian with the position-dependent effective mass in two qualitatively different profiles of the effective mass inhomogeneity: the mass-jump and the mass-bump. The existence of quantized magnetic flux in a case of the mass-jump is proven by explicit demonstration of the Zeeman-like splitting for states with the opposite projections of angular momentum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

ET-1 deletion from endothelial cells protects the kidney during the extension phase of ischemia/reperfusion injury

Highlights: Black-Right-Pointing-Pointer Ischemia/reperfusion injury (IRI) induced increased endothelin-1 (ET-1) expression. Black-Right-Pointing-Pointer IRI was accompanied by tubular injury and remodeling of renal arteries. Black-Right-Pointing-Pointer IRI increased oxidative stress and inflammation. Black-Right-Pointing-Pointer Genetic suppression of ET-1 in endothelial cells attenuates IRI in the kidney. Black-Right-Pointing-Pointer The mechanisms include the inhibition of oxidative stress and inflammation. -- Abstract: Background: The prognosis of patients after acute kidney injury (AKI) is poor and treatment is limited. AKI is mainly caused by renal ischemia/reperfusion injury (IRI). During the extension phase of IRI, endothelial damage may participate in ischemia and inflammation. Endothelin-1 (ET-1) which is mostly secreted by endothelial cells is an important actor of IRI, particularly through its strong vasoconstrictive properties. We aimed to analyze the specific role of ET-1 from the endothelial cells in AKI. Methods: We used mice lacking ET-1 in the vascular endothelial cells (VEETKO). We induced IRI in VEETKO mice and wild type controls by clamping both kidneys for 30 min. Sham operated mice were used as controls. Mice were sacrificed one day after IRI in order to investigate the extension phase of IRI. Kidney function was assessed based on serum creatinine concentration. Levels of expression of ET-1, its receptor ET{sub A}, protein kinase C, eNOS, E-Cadherin and inflammation markers were evaluated by real time PCR or western blot. Tubular injury was scored on periodic acid Schiff stained kidney preparations. Lumen and wall area of small intrarenal arteries were measured on kidney slices stained for alpha smooth muscle cell actin. Oxidative stress, macrophage infiltration and cell proliferation was evaluated on slices stained for 8-hydroxy-2 Prime -deoxyguanosine, F4/80 and PCNA, respectively. Results: IRI induced kidney failure and increased ET-1 and ET{sub A} receptor expression. This was accompanied by tubular injury, wall thickening and reduction of lumen area/wall area ratio of small renal arteries, increased oxidative stress and inflammation. These parameters were attenuated in VEETKO mice. Conclusion: Our results suggest that suppression of ET-1 from the endothelial cells attenuates IRI kidney injury. Blocking ET-1 effects may represent a therapeutic strategy in the management of AKI.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Transient interaction between the N-terminal extension of the essential light chain-1 and motor domain of the myosin head during the ATPase cycle

Highlights: • Essential light chain 1 (LC1) of myosin features a unique N-terminal extension (NTE). • NTE is assumed to bind to the motor domain of myosin S1 in its ATP-bound state. • FRET distances from various positions of NTE to the motor domain are measured. • These distances strongly decrease in the S1-ADP-BeF{sub x} complex mimicking S1-AP. • Our results support the ATP-induced interaction between the NTE and motor domain. The molecular mechanism of muscle contraction is based on the ATP-dependent cyclic interaction of myosin heads with actin filaments. Myosin head (myosin subfragment-1, S1) consists of two major domains, the motor domain responsible for ATP hydrolysis and actin binding, and the regulatory domain stabilized by light chains. Essential light chain-1 (LC1) is of particular interest since it comprises a unique N-terminal extension (NTE) which can bind to actin thus forming an additional actin-binding site on the myosin head and modulating its motor activity. However, it remains unknown what happens to the NTE of LC1 when the head binds ATP during ATPase cycle and dissociates from actin. We assume that in this state of the head, when it undergoes global ATP-induced conformational changes, the NTE of LC1 can interact with the motor domain. To test this hypothesis, we applied fluorescence resonance energy transfer (FRET) to measure the distances from various sites on the NTE of LC1 to S1 active site in the motor domain and changes in these distances upon formation of S1-ADP-BeF{sub x} complex (stable analog of S1{sup ∗}-AP state). For this, we produced recombinant LC1 cysteine mutants, which were first fluorescently labeled with 1,5-IAEDANS (donor) at different positions in their NTE and then introduced into S1; the ADP analog (TNP-ADP) bound to the S1 active site was used as an acceptor. The results show that formation of S1-ADP-BeF{sub x} complex significantly decreases the distances from Cys residues in the NTE of LC1 to TNP-ADP in the S1 active site; this effect was the most pronounced for Cys residues located near the LC1 N-terminus. These results support the concept of the ATP-induced transient interaction of the LC1 N-terminus with the S1 motor domain.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Extension of TOUGH-FLAC to the finite strain framework

Here, the TOUGH-FLAC simulator for coupled thermal-hydraulic-mechanical processes modeling has been extended to the finite strain framework. In the approach selected, this extension has required modifications to the flow simulator (TOUGH2) and to the coupling scheme between the geomechanics and the flow sub-problems. In TOUGH2, the mass and energy balance equations have been extended to account for volume changes. Additionally, as large deformations are computed by FLAC 3D , the geometry is updated in the flow sub-problem. The Voronoi partition needed in TOUGH2 is computed using an external open source library (Voro++) that uses the centroids of the deformed geomechanics mesh as generators of the Voronoi diagram. TOUGH-FLAC in infinitesimal and finite strain frameworks is verified against analytical solutions and other approaches to couple flow and geomechanics. Within the finite strain framework, TOUGH-FLAC is also successfully applied to a large-scale case. The extension of TOUGH-FLAC to the finite strain framework has little impact to the user as only one additional executable is needed (for Voro++), and the input files and the workflow of a simulation are the same as in standard TOUGH-FLAC. With this new provision for finite strains, TOUGH-FLAC can be used in the analysis of a wider range of engineering problems, and the areas of application of this simulator are therefore broadened.

58 GEOSCIENCES↗
DOE OSTI2024

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Additionally, two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A comprehensive and fair comparison of two neural operators (with practical extensions) based on $\mathrm{FAIR}$ data

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering. Herein, we investigate the performance of two neural operators, which have shown promising results so far, and we develop new practical extensions that will make them more accurate and robust and importantly more suitable for industrial-complexity applications. The first neural operator, DeepONet, was published in 2019 (Lu et al., 2019), and its original architecture was based on the universal approximation theorem of Chen & Chen (1995). The second one, named Fourier Neural Operator or FNO, was published in 2020, and it is based on parameterizing the integral kernel in the Fourier space. DeepONet is represented by a summation of products of neural networks (NNs), corresponding to the branch NN for the input function and the trunk NN for the output function; both NNs are general architectures, e.g., the branch NN can be replaced with a CNN or a ResNet. According to Kovachki et al. (2021), FNO in its continuous form can be viewed conceptually as a DeepONet with a specific architecture of the branch NN and a trunk NN represented by a trigonometric basis. In order to compare FNO with DeepONet computationally for realistic setups, we develop several extensions of FNO that can deal with complex geometric domains as well as mappings where the input and output function spaces are of different dimensions. We also develop an extended DeepONet with special features that provide inductive bias and accelerate training, and we present a faster implementation of DeepONet with cost comparable to the computational cost of FNO, which is based on the Fast Fourier Transform. Here we consider 16 different benchmarks to demonstrate the relative performance of the two neural operators, including instability wave analysis in hypersonic boundary layers, prediction of the vorticity field of a flapping airfoil, porous media simulations in complex-geometry domains, etc. We follow the guiding principles of FAIR (Findability, Accessibility, Interoperability, and Reusability) for scientific data management and stewardship. The performance of DeepONet and FNO is comparable for relatively simple settings, but for complex geometries the performance of FNO deteriorates greatly. We also compare theoretically the two neural operators and obtain similar error estimates for DeepONet and FNO under the same regularity assumptions.

42 ENGINEERING↗
DOE OSTI2016

eqtools: Modular, extensible, open-source, cross-machine Python tools for working with magnetic equilibria

As plasma physics research for fusion energy transitions to an increasing emphasis on cross-machine collaboration and numerical simulation, it becomes increasingly important that portable tools be developed to enable data from diverse sources to be analyzed in a consistent manner. This paper presents eqtools, a modular, extensible, open-source toolkit implemented in the Python programming language for handling magnetic equilibria and associated data from tokamaks. eqtools provides a single interface for working with magnetic equilibrium data, both for handling derived quantities and mapping between coordinate systems, extensible to function with data from different experiments, data formats, and magnetic reconstruction codes, replacing the diverse, non-portable solutions currently in use. Moreover, while the open-source Python programming language offers a number of advantages as a scripting language for research purposes, the lack of basic tokamak-specific functionality has impeded the adoption of the language for regular use. Implementing equilibrium-mapping tools in Python removes a substantial barrier to new development in and porting legacy code into Python. In this paper, we introduce the design of the eqtools package and detail the workflow for usage and expansion to additional devices. Additionally, the implementation of a novel three-dimensional spline solution (in two spatial dimensions and in time) is also detailed. Finally, verification and benchmarking for accuracy and speed against existing tools are detailed. Wider deployment of these tools will enable efficient sharing of data and software between institutions and machines as well as self-consistent analysis of the shared data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Electroactive-Zone Extension in Flow-Battery Stacks

Flowable suspensions that conduct both electrons and ions can enable the use of energy-dense electroactive species in flow batteries [M. Duduta et al., Adv. Energy Mater., 1, 511 (2011); Z. Li et al., Phys. Chem. Chem. Phys., 15, 15,833 (2013); F. Fan et al., Nano Lett., 14, 2210 (2014)]. In comparison with conventional flow batteries where electrochemical reactions are confined to a fixed current-collector region, electronically conductive flow electrodes permit electrochemical reactions to extend outside of the physical confines of the stack. We have measured and modeled how mixed-conduction enables an electroactive zone (EAZ, in which electrochemical reactions occur) that is of greater spatial extent than current collectors, the extension being termed side zone, SZ. Electrochemical reactions in SZs can reduce coulombic and energetic efficiency. Here we show that for realistic suspension properties and operating conditions, the added inefficiency is small in practice, and can be further mitigated by using appropriate operating conditions and/or materials choices. For the specific example of a non-aqueous Li4Ti5O12 suspension, we show that EAZ extension contributes less than 1% additional efficiency loss at C/10 rates for current collectors greater than 20 mm long. (C) 2014 Elsevier Ltd. All rights reserved.

Smith, KC↗
DOE OSTI2021

Prospective Single-Arm Phase 1 and 2 Study: Ipilimumab and Nivolumab With Thoracic Radiation Therapy After Platinum Chemotherapy in Extensive-Stage Small Cell Lung Cancer

Consolidative thoracic radiation therapy (TRT) has been shown to improve outcomes for patients with extensive stage small cell lung cancer. We hypothesized that the addition of ipilimumab (IPI) and nivolumab (NIVO) after TRT would improve outcomes for patients with extensive stage small cell lung cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Dynamic flow stress of pure polycrystalline aluminum: Pressure-shear plate impact experiments and extension of dislocation-based modeling to large strains

The dynamic thermo-mechanical behavior of pure aluminum has attracted renewed interest lately due to experimental observations of an anomalous increase in Hugoniot Elastic Limit (HEL) at incipient plasticity and elevated temperatures in polycrystalline pure metals. In context of current dislocation-mediated plasticity models for metals, this increase in dynamic strength is indicative of a transition in the rate controlling mechanism for dislocation glide from being thermally assisted to phonon-drag restricted due to increase in phonon viscosity at elevated temperatures. Though these studies have helped to shed light on these important mechanisms operative in FCC metals at incipient plasticity, the extent to which they contribute to flow stress, particularly at larger strains, remains unclear. Here, we address these questions through a combined experimental and modeling effort focused on investigating the evolution of dynamic flow stress in polycrystalline aluminum using experimental data gathered from a series of combined pressure-and-shear plate impact (PSPI) experiments designed to reveal the flow stress of pure aluminum at strain rates ~ 10 5 /s, plastic strains of up to 40% and temperatures ranging from room to 866 K. In all cases, the flow stress of aluminum, as inferred from the measured transverse particle velocity histories at the free surface of an elastic tungsten carbide target plate, reveals saturation with increasing plastic strains at stress levels that decrease with increasing test temperatures. Numerical simulations are performed to correlate the experimentally observed temperature and strain rate dependence of flow stress at small and large plastic strains using the Austin-McDowell dislocation-mediated plasticity model parametrized to normal plate impact experiments conducted in an earlier study by Zaretsky and Kanel (2012). Extensions to the model are made to better represent dynamic behavior of pure aluminum at larger plastic strains as observed in elevated temperature split Hopkinson Pressure bar (SPHB) experiments of Samanta (1971) and Lindholm and Yeakly (1965), and the combined pressure-and-shear plate-impact experiments conducted in the present study. The main theoretical extension to the Austin-McDowell model made in this paper is the introduction of a new rate- and temperature- dependent dynamic recovery function, which can potentially allow for an effective reduction in the rate of accumulation of dislocations at large plastic strains. The numerical predictions of the revised and re-calibrated plasticity model are brought into agreement with the experimental observations, correlating sufficiently well with dynamic yield stress at incipient plasticity and the flow stress levels at larger plastic strains, plastic strain rates in the range 10 3 – 10 6 /s, and elevated temperatures up to near melt. The model, in concert with the experimental measurements, suggests that at incipient plasticity the rate governing mechanism for plastic flow is phonon-drag restricted dislocation glide, whereas, at higher magnitudes of plastic strain, it transitions to stress-assisted thermally activated glide. The transition between these two rate governing mechanisms is controlled by the evolution of dislocations throughout the deformation process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The small-angle neutron scattering extension in MCNPX and the SANS cross section for nanodiamonds

Detonation nanodiamonds provide an intriguing prospect for the development of a very cold neutron (VCN) source or as a high albedo material for VCN reflection helping to control leakage of cold and very cold neutrons in a moderator. The investigation of source and reflector designs necessitates the development of new simulation tools for existing Monte Carlo codes that include small angle neutron scattering (SANS). The SANS extension in MCNPX 2.7 provides an analytical model of hard-sphere scattering with variable scattering particle sizes, size distributions, and packing fractions in order to supplement currently existing scattering kernels as well as the capability to read an experimentally determined small angle neutron scattering profile from a data file. The SANS extension is discussed and compared to nanodiamond SANS measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

An NCrystal extension for thermal neutron scattering in MCNP

A new extension for MCNP has been developed that incorporates the NCrystal thermal scattering package in the form of a Fortran to C++ wrapper, which adds the capability to describe thermal neutron scattering in the NCrystal formalism instead of the ACE tabular format. This can be used to described poly- or single-crystalline materials as well as liquids. In conclusion, the functionality of this extension to MCNP is illustrated using a layered crystal monochromator, leakage of neutrons from a moderating sphere of material, and by simulating criticality benchmarks.

MCNP↗
DOE OSTI2016

Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of $\pi$-Extension and Peripheral Substitution

The ability to form triplet excited states upon two-photon excitation is important for several applications of metalloporphyrins, including two-photon phosphorescence lifetime microscopy (2PLM) and two-photon photodynamic therapy (PDT). We analyzed one-photon (1P) and degenerate two-photon (2P) absorption properties of several phosphorescent Pt (II) porphyrins, focusing on the effects of aromatic π-extension and peripheral substitution on triplet emissivity and two-photon absorption (2PA). Our 2PA measurements for the first time made use of direct time-resolved detection of phosphorescence, having the ability to efficiently reject laser background through microsecond time gating. π-Extension of the porphyrin macrocycle by way of syn-fusion with two external aromatic fragments, such as in syn-dibenzo- (DBP) and syn-dinaphthoporphyrins (DNP), lowers the symmetry of the porphyrin skeleton. As a result, DBPs and DNPs exhibit stronger 2PA into the one-photon-allowed B (Soret) and Q states than fully symmetric (D 4h ) nonextended porphyrins. However, much more 2P-active states lie above the B state and cannot be accessed due to the interfering linear absorption. Alkoxycarbonyl groups (CO 2 R) in the benzo-rings dramatically enhance 2PA near the B state level. Time-dependent density functional theory (TDDFT) calculations in combinations with the sum-over-states (SOS) formalism revealed that the enhancement is due to the stabilization of higher-lying 2P-active states, which are dominated by the excitations involving orbitals extending onto the carbonyl groups. Furthermore, calculations predicted even stronger stabilization of the 2P-allowed gerade-states in symmetric Pt octaalkoxycarbonyl-tetrabenzoporphyrins. Experiments confirmed that the 2PA cross-section of PtTBP(CO 2 Bu) 8 near 810 nm reaches above 500 GM in spite of its completely centrosymmetric structure. Combined with exceptionally bright phosphorescence (Φ phos = 0.45), strong 2PA makes Pt(II) complexes of π-extended porphyrins a valuable class of chromophores for 2P applications. Another important advantage of these porphyrinoids is their compact size and easily scalable synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Enhancing the Performance of a Fused-Ring Electron Acceptor by Unidirectional Extension

The unidirectional extension of a smaller fused-ring system into a larger one in a single direction will increase the conjugation length, allowing a fine-tuning of electronic properties. Here, we designed and synthesized a unidirectionally extended fused-8-ring-based nonfullerene acceptor, AOIC, and a bidirectionally extended fused-11-ring electron acceptor, IUIC2, and compared these with the parent fused-5-ring electron acceptor, F5IC. They share the same electron-accepting groups and alkylphenyl side chains but have different fused-ring electron-donating units. Core extension from 5 to 11 rings up-shifts the energy levels, red shifts the absorption spectra, and reduces bandgaps. The unidirectionally extended AOIC has the highest mobility (2.1 × 10$^{-3}$ cm$^2$ V$^{-1}$ s$^{-1}$) relative to the parent F5IC (1.0 × 10-3 cm2 V-1 s$^{-1}$) and the bidirectionally extended IUIC2 (4.7 × 10$^{-4}$ cm$^2$ V-1 s$^{-1}$). Upon blending with the donor PTB7-Th, AOIC-based organic photovoltaic cells show an efficiency of 13.7%, much better than that of F5IC-based cells (5.61%) and IUIC2-based cells (4.48%).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The FastEddy® Resident-GPU Accelerated Large-Eddy Simulation Framework: Moist Dynamics Extension, Validation and Sensitivities of Modeling Non-Precipitating Shallow Cumulus Clouds

Herein we describe the moist dynamics formulation implemented within the graphics processing unit-resident large-eddy simulation FastEddy® model, which includes a simple saturation adjustment scheme for condensation and evaporation processes. Two LES model intercomparison exercises for non-precipitating shallow cumulus clouds are simulated in order to validate this model extension, including a static forcing and a time-dependent forcing case. Overall, we find our dynamical, thermodynamical and microphysical quantities, along with turbulence variability and fluxes, to be commensurate with the corresponding model intercomparison results. In addition, sensitivities to specific model settings are investigated. Among these settings, it is shown that boundary layer and cloud layer structure and characteristics are sensitive to use of higher-order advection schemes impacting the vertical distribution of cloud content and associated turbulence statistics. Increasing the timescale of the saturation scheme leads to enhanced liquid water presence and decreases vertical velocity variance within the cloud deck. In some cases, these sensitivities agree with the model-to-model variability reported in the intercomparison exercises, highlighting the important role of specific model implementation choices in the context of shallow cumulus convection simulations. These analyses and findings also provide the basis for future extensions and applications of FastEddy® for modeling moist convection and precipitation scenarios.

54 ENVIRONMENTAL SCIENCES↗