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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Ocean-Atmosphere Interaction Over Agulhas Extension Meanders

Many years of high-resolution measurements by a number of space-based sensors and from Lagrangian drifters became available recently and are used to examine the persistent atmospheric imprints of the semi-permanent meanders of the Agulhas Extension Current (AEC), where strong surface current and temperature gradients are found. The sea surface temperature (SST) measured by the Advanced Microwave Scanning Radiometer-Earth Observing System (AMSR-E) and the chlorophyll concentration measured by the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) support the identification of the meanders and related ocean circulation by the drifters. The collocation of high and low magnitudes of equivalent neutral wind (ENW) measured by Quick Scatterometer (QuikSCAT), which is uniquely related to surface stress by definition, illustrates not only the stability dependence of turbulent mixing but also the unique stress measuring capability of the scatterometer. The observed rotation of ENW in opposition to the rotation of the surface current clearly demonstrates that the scatterometer measures stress rather than winds. The clear differences between the distributions of wind and stress and the possible inadequacy of turbulent parameterization affirm the need of surface stress vector measurements, which were not available before the scatterometers. The opposite sign of the stress vorticity to current vorticity implies that the atmosphere spins down the current rotation through momentum transport. Coincident high SST and ENW over the southern extension of the meander enhance evaporation and latent heat flux, which cools the ocean. The atmosphere is found to provide negative feedback to ocean current and temperature gradients. Distribution of ENW convergence implies ascending motion on the downwind side of local SST maxima and descending air on the upwind side and acceleration of surface wind stress over warm water (deceleration over cool water); the convection may escalate the contrast of ENW over warm and cool water set up by the dependence of turbulent mixing on stability; this relation exerts a positive feedback to the ENW-SST relation. The temperature sounding measured by the Atmospheric Infrared Sounder(AIRS) is consistent with the spatial coherence between the cloud-top temperature provided by the International Satellite Cloud Climatology Project (ISCCP) and SST. Thus ocean mesoscale SST anomalies associated with the persistent meanders may have a long-term effect well above the midlatitude atmospheric boundary layer, an observation not addressed in the past.

Atmospheric Infrared Sounder (AIRS)↗
DOE OSTI2023

Harnessing Aromatic‐Histidine Interactions through Synergistic Backbone Extension and Side Chain Modification

Abstract Peptide engineering efforts have delivered drugs for diverse human diseases. Side chain alteration is among the most common approaches to designing new peptides for specific applications. The peptide backbone can be modified as well, but this strategy has received relatively little attention. Here we show that new and favorable contacts between a His side chain on a target protein and an aromatic side chain on a synthetic peptide ligand can be engineered by rational and coordinated side chain modification and backbone extension. Side chain modification alone was unsuccessful. Binding measurements, high‐resolution structural studies and pharmacological outcomes all support the synergy between backbone and side chain modification in engineered ligands of the parathyroid hormone receptor‐1, which is targeted by osteoporosis drugs. These results should motivate other structure‐based designs featuring coordinated side chain modification and backbone extension to enhance the engagement of peptide ligands with target proteins.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Harnessing Aromatic‐Histidine Interactions through Synergistic Backbone Extension and Side Chain Modification

Abstract Peptide engineering efforts have delivered drugs for diverse human diseases. Side chain alteration is among the most common approaches to designing new peptides for specific applications. The peptide backbone can be modified as well, but this strategy has received relatively little attention. Here we show that new and favorable contacts between a His side chain on a target protein and an aromatic side chain on a synthetic peptide ligand can be engineered by rational and coordinated side chain modification and backbone extension. Side chain modification alone was unsuccessful. Binding measurements, high‐resolution structural studies and pharmacological outcomes all support the synergy between backbone and side chain modification in engineered ligands of the parathyroid hormone receptor‐1, which is targeted by osteoporosis drugs. These results should motivate other structure‐based designs featuring coordinated side chain modification and backbone extension to enhance the engagement of peptide ligands with target proteins.

36 MATERIALS SCIENCE↗
DOE OSTI2015

On the central charge extension of the $\mathcal{N}$ =4 SYM spin chain

In this paper it is argued that the central charge extension of the Coulomb branch of $\mathcal{N}$ = 4 SYM theory appears as a limit of Beisert’s central charge extension of the planar $\mathcal{N}$ = 4 spin chain in the presence of boundaries. These boundaries are interpreted as D-branes that source the central charge and are realized as giant gravitons and dual giant gravitons in the AdS dual. The BPS states that correspond to short representations of the centrally extended algebra on the spin chain can stop from existing when they cross walls of stability that depend on the position of the branes. These walls can be understood easily at weak coupling in the SU(2) sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

A 3D Computational Head Model Under Dynamic Head Rotation and Head Extension Validated Using Live Human Brain Data, Including the Falx and the Tentorium

We employ an advanced 3D computational model of the head with high anatomical fidelity, together with measured tissue properties, to assess the consequences of dynamic loading to the head in two distinct modes: head rotation and head extension. We use a subject-specific computational head model, using the material point method, built from T1 magnetic resonance images, and considering the anisotropic properties of the white matter which can predict strains in the brain under large rotational accelerations. The material model now includes the shear anisotropy of the white matter. We validate the model under head rotation and head extension motions using live human data, and advance a prior version of the model to include biofidelic falx and tentorium. Furthermore we then examine the consequences of incorporating the falx and tentorium in terms of the predictions from the computational head model.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Properties of Some Extensions of the Quadratic Form of the Vector Laplace Operator

We consider the action of the quadratic form of the Laplace operator and its extensions in subspaces of linear combinations of the “transverse” and “longitudinal” functions with the fixed orbital momentum with respect to the coordinate origin. In the statement of the problem, it is required that the extensions obtained, after the transfer back to the space of vector functions, can be represented as simple limit expressions with two coefficients. We study the behavior of these coefficients with respect to the initial choice of the linear subspace. Bibliography: 5 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

On the Ultrasolvability of Some Classes of Minimal Nonsplit p-Extensions with Cyclic Kernel for p > 2

For any nonsplit p > 2-extension of finite groups with a cyclic kernel and a quotient group with two generators all the accompanying extensions of which split, there exists a realization of the quotient group as a Galois group of number fields such that the corresponding embedding problem is ultrasolvable (i.e., this embedding problem is solvable and has only fields as solutions).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Rolex: Resilience-oriented language extensions for extreme-scale systems

Future exascale high-performance computing (HPC) systems will be constructed from VLSI devices that will be less reliable than those used today, and faults will become the norm, not the exception. This will pose significant problems for system designers and programmers, who for half-a-century have enjoyed an execution model that assumed correct behavior by the underlying computing system. The mean time to failure (MTTF) of the system scales inversely to the number of components in the system and therefore faults and resultant system level failures will increase, as systems scale in terms of the number of processor cores and memory modules used. However every error detected need not cause catastrophic failure. Many HPC applications are inherently fault resilient. Yet it is the application programmers who have this knowledge but lack mechanisms to convey it to the system. In this paper, we present new Resilience Oriented Language Extensions (Rolex) which facilitate the incorporation of fault resilience as an intrinsic property of the application code. We describe the syntax and semantics of the language extensions as well as the implementation of the supporting compiler infrastructure and runtime system. Furthermore, our experiments show that an approach that leverages the programmer's insight to reason about the context and significance of faults to the application outcome significantly improves the probability that an application runs to a successful conclusion.

97 MATHEMATICS AND COMPUTING↗
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 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↗