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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 1,549 records · Page 86

Arctic Ocean annual high in ${{\boldsymbol{p}}}_{{{\bf{CO}}}_{{\bf{2}}}}$ could shift from winter to summer

Long-term stress on marine organisms from ocean acidification will differ between seasons. As atmospheric carbon dioxide (CO 2 ) increases, so do seasonal variations of ocean CO 2 partial pressure (p co 2 ), causing summer and winter long-term trends to diverge. Trends may be further influenced by an unexplored factor—changes in the seasonal timing of p co 2 . In Arctic Ocean surface waters, the observed timing is typified by a winter high and summer low because biological effects dominate thermal effects. Here we show that 27 Earth system models simulate similar timing under historical forcing but generally project that the summer low, relative to the annual mean, eventually becomes a high across much of the Arctic Ocean under mid-to-high-level CO 2 emissions scenarios. Often the greater increase in summer p co 2 , although gradual, abruptly inverses the chronological order of the annual high and low, a phenomenon not previously seen in climate-related variables. The main cause is the large summer sea surface warming from earlier retreat of seasonal sea ice. Warming and changes in other drivers enhance this century’s increase in extreme summer p co 2 by 29 ± 9 per cent compared with no change in driver seasonalities. Thus the timing change worsens summer ocean acidification, which in turn may lower the tolerance of endemic marine organisms to increasing summer temperatures.

54 ENVIRONMENTAL SCIENCES↗

Learning to Predict Crystal Plasticity at the Nanoscale: Deep Residual Networks and Size Effects in Uniaxial Compression Discrete Dislocation Simulations

The density and configurational changes of crystal dislocations during plastic deformation influence the mechanical properties of materials. These influences have become clearest in nanoscale experiments, in terms of strength, hardness and work hardening size effects in small volumes. The mechanical characterization of a model crystal may be cast as an inverse problem of deducing the defect population characteristics (density, correlations) in small volumes from the mechanical behavior. In this work, we demonstrate how a deep residual network can be used to deduce the dislocation characteristics of a sample of interest using only its surface strain profiles at small deformations, and then statistically predict the mechanical response of size-affected samples at larger deformations. As a testbed of our approach, we utilize high-throughput discrete dislocation simulations for systems of widths that range from nano- to micro- meters. We show that the proposed deep learning model significantly outperforms a traditional machine learning model, as well as accurately produces statistical predictions of the size effects in samples of various widths. By visualizing the filters in convolutional layers and saliency maps, we find that the proposed model is able to learn the significant features of sample strain profiles.

36 MATERIALS SCIENCE↗

Computing molecular excited states on a D-Wave quantum annealer

Abstract The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example $$\hbox {H}_2$$ H 2 molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for $$\hbox {NH}_3$$ NH 3 as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv.

74 ATOMIC AND MOLECULAR PHYSICS↗

Global peak water limit of future groundwater withdrawals

Over the past 50 years, humans have extracted the Earth’s groundwater stocks at a steep rate, largely to fuel global agro-economic development. Given society’s growing reliance on groundwater, we explore ‘peak water limits’ to investigate whether, when and where humanity might reach peak groundwater extraction. Using an integrated global model of the coupled human–Earth system, we simulate groundwater withdrawals across 235 water basins under 900 future scenarios of global change over the twenty-first century. Here we find that global non-renewable groundwater withdrawals exhibit a distinct peak-and-decline signature, comparable to historical observations of other depletable resources (for example, minerals), in nearly all (98%) scenarios, peaking on average at 625 km 3 yr -1 around mid-century, followed by a decline through 2100. The peak and decline occur in about one-third (82) of basins, including 21 that may have already peaked, exposing about half (44%) of the global population to groundwater stress. Most of these basins are in countries with the highest current extraction rates, including the United States, Mexico, Pakistan, India, China, Saudi Arabia and Iran. Furthermore, these groundwater-dependent basins will probably face increasing costs of groundwater and food production, suggesting important implications for global agricultural trade and a diminished role for groundwater in meeting global water demands during the twenty-first century.

58 GEOSCIENCES↗

Classical and quantum simulations of 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory at finite temperature and density

Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics with fundamental implications for condensed matter physics. Here, we simulate such systems using minimally entangled typical thermal state (METTS) approaches, which combine classical random sampling with imaginary-time evolution, implementable on either classical or quantum computers, to estimate thermal averages of observables. We study 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory coupled to spinless fermionic matter, which maps onto a local quantum spin chain. We benchmark both a classical matrix-product-state implementation of METTS and a recently proposed adaptive variational approach for near-term quantum devices, focusing on the equation of state and measures of fermion confinement. Of particular importance is the choice of basis for METTS sampling, which impacts both the sampling overhead and quantum circuit complexity. Our work sets the stage for future studies of strongly coupled gauge theories using classical and quantum hardware.

Chen, I-Chi [Iowa State Univ., Ames, IA (United St↗

Multi-fuel surrogate chemical kinetic mechanisms for real world applications

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems. Here, this article reviews the parallel evolution of kinetic reaction mechanisms and applications of those models to practical, real engines. Early, quite simple, kinetic models for small fuel molecules were extremely valuable in analyzing long-standing, poorly understood applied ignition and flame quenching problems, and later kinetic models have been applied to much more complex flame propagation, problems including autoignition in spark-ignition engines and issues related to octane numbers and knock in modern, high compression ratio and other engines. The recent emergence of very large, multi-fuel surrogate kinetic mechanisms that can address many different fuel types and real engine applications is discussed as a modern analytical tool that can be used for a wide variety of practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling solvent evaporation during thin film formation in phase separating polymer mixtures

Preparation of thin films by dissolving polymers in a common solvent followed by evaporation of the solvent has become a routine processing procedure. However, modeling of thin film formation in an evaporating solvent has been challenging due to a need to simulate processes at multiple length and time scales. In this paper, we present a methodology based on the principles of linear non-equilibrium thermodynamics, which allows systematic study of various effects such as the changes in the solvent properties due to phase transformation from liquid to vapor and polymer thermodynamics resulting from such solvent transformations. The methodology allows for the derivation of evaporative flux and boundary conditions near each surface for simulations of systems close to the equilibrium. We apply it to study thin film microstructural evolution in phase segregating polymer blends dissolved in a common volatile solvent and deposited on a planar substrate. Finally, effects of the evaporation rates, interactions of the polymers with the underlying substrate and concentration dependent mobilities on the kinetics of thin film formation are studied.

36 MATERIALS SCIENCE↗

Ensemble Federated Machine Learning‐Based Cybersecurity Situational Awareness in Microgrid Network

Cyber-physical microgrids are vulnerable to stealthy cybersecurity threats that disguise their actions through the exploitation of system knowledge. Such actions can severely impacts microgrids deployed in defense bases, slowing the response time of military forces during national emergencies. Several machine-learning algorithms have been proposed to detect intrusions in the grid networks; however, these traditional machine-learning algorithms lack data privacy and are subject to several adversarial machine-learning threats. This paper proposes a novel federated machine learning (FML)-based three-model framework to detect and identify stealthy data-integrity attacks while ensuring data privacy in microgrid networks. The proposed architecture uses a variational mode decomposition technique to extract derived features from incoming measurement and control datasets. The extraction of these derived features allows FML models to learn minute variations in data patterns that allow them to perform significantly better than the models trained with generic datasets consisting of raw features. Our experimental results show the efficient performance of the proposed methodology against different types of data integrity attacks while considering primary and secondary controllers in microgrids. Further, the applied FML-integrated random forest ensemble algorithm outperforms the existing generic FML algorithms during noisy and noise-free datasets with prediction latencies of only 91–134 µs per sample within the 0.1 s sampling interval and requires communication bandwidth of around ∼8.25 KB/s at the control center and ∼2.7 KB/s per edge client for communication.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Disturbance observer-based dynamic optimal setting control

This paper deals with optimal operational control problems using a novel approach where a performance index is optimized by controller design together with set-points reselection. Firstly, the operational indices are obtained by employing some optimization algorithms. The controller is then designed for each closed loop to ensure the controlled variables can track the set points in the ideal situation. Taking advantage of disturbance observers, the set-points are reselected dynamically to minimize the effect caused by unexpected noises or disturbances. In the proposed method, the controller structure or parameters are never changed no matter what kind of disturbances affect the whole system. Finally, simulations on a 3 degrees of freedom robotic arm model are given to demonstrate the effectiveness and convenience of the proposed strategy.

Optimal control, Observer design, Setting Control↗

Evolution of DUNE’s Production System

The DUNE experiment will start running in 2029 and record 30 PB/year of raw waveforms from Liquid Argon TPCs and photon detectors. The size of individual readouts can range from 100 MB to a typical 8 GB full readout of the detector, and even 100 TB for extended readouts from supernova candidates. These data then need to be cataloged, stored and distributed for processing worldwide. This massive amount of data and a heterogeneous computing environment necessitates a powerful and robust distributed computing infrastructure. In the process of building up that infrastructure, DUNE’s production system has recently undergone an overhaul, in which it has integrated 1) a new workflow management system (justIN) 2) a new data catalog (MetaCat) and 3) a state-of-the-art data management system (Rucio). Simulations of DUNE’s Far Detector and its prototypes ProtoDUNE Horizontal Drift (ProtoDUNE-HD) and ProtoDUNE Vertical Drift (ProtoDUNE-VD), as well as data from ProtoDUNE-HD serve as the first tests of this infrastructure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Suppression of fine-structure splitting and oscillator strength of sodium D-line in a Debye plasma

We investigate theoretically the influence of static plasma screening on relativistic spin-orbit interaction-induced fine-structure splitting of the D-line doublet arising from the transitions 3p{sub 1/2}–3s{sub 1/2} and 3p{sub 3/2}–3s{sub 1/2} of the valence electron of a sodium atom embedded in a model plasma environment. The many-electron atomic problem is formulated first as an effective one-electron problem in which the interaction between the optically active valence electron and the atomic ion core is represented by an accurate parametric model potential including core-polarization correction, and then the plasma effect on the atomic system is simulated by the Debye-screening model for the valence-core interaction. It is observed that the magnitude of spin-orbit energy shift reduces for both the upper component 3p{sub 3/2} and the lower component 3p{sub 1/2} with increasing plasma screening strength, thereby reducing the spin-orbit energy separation between these two components as the screening becomes stronger. As a consequence, the magnitude of fine-structure splitting between the D{sub 1} and D{sub 2} line energies of sodium drops significantly with stronger plasma screening. The optical (absorption) oscillator strength for 3s → 3p transition is seen to reduce with stronger screening and this leads to a screening-induced gradual suppression of the 3p → 3s spontaneous decay rate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Lower hybrid current drive favoured by electron cyclotron radiofrequency heating

The important goal of adding to the bootstrap a fraction of non-inductive plasma current, which would be controlled for obtaining and optimizing steady-state profiles, can be reached by using the Current Drive produced by Lower Hybrid waves (LHCD). FTU (Frascati Tokamak Upgrade) experiments demonstrated, indeed, that LHCD is effective at reactor-graded high plasma density, and the LH spectral broadening is reduced, operating with higher electron temperature in the outer region of plasma column (T{sub e-periphery}). This method was obtained following the guidelines of theoretical predictions indicating that the broadening of launched spectrum produced by parametric instability (PI) should be reduced, and the LHCD effect at high density consequently enabled, under higher (T{sub e-periphery}). In FTU, the temperature increase in the outer plasma region was obtained by operating with reduced particle recycling, lithized walls and deep gas fuelling by means of fast pellet. Heating plasma periphery with electron cyclotron resonant waves (ECRH) will provide a further tool for achieving steady-state operations. New FTU experimental results are presented here, demonstrating that temperature effect at the plasma periphery, affecting LH penetration, occurs in a range of plasma parameters broader than in previous work. New information is also shown on the modelling assessing frequencies and growth rates of the PI coupled modes responsible of spectral broadening. Finally, we present the design of an experiment scheduled on FTU next campaign, where ECRH power is used to slightly increase the electron temperature in the outer plasma region of a high-density discharge aiming at restoring LHCD. Consequent to model results, by operating with a toroidal magnetic field of 6.3 T, useful for locating the electron cyclotron resonant layer at the periphery of the plasma column (r/a∼0.8, f{sub 0}=144 GHz), an increase of T{sub e} in the outer plasma (from 40 eV to 80 eV at r/a∼0.8) is expected by the JETTO code, sufficient for recovering LHCD. An ECRH power of 0.8 MW, and the standard FTU regime at high plasma density (n{sub eav}∼1.3×10{sup 20}m{sup −3} and plasma current of 0.5 MA) have been considered. The code has been set with transport modelling to reproduce the evolution of FTU kinetic profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Terahertz radiation induced chaotic electron transport in semiconductor superlattices with a tilted magnetic field

Chaotic electron transport in semiconductor superlattice induced by terahertz electric field that is superimposed on a dc electric field along the superlattice axis are studied using the semiclassical motion equations including the effect of dissipation. A magnetic field that is tilted relative to the superlattice axis is also applied to the system. Numerical simulation shows that electrons in superlattice miniband exhibit complicate nonlinear oscillating modes with the influence of terahertz radiation. Transitions between frequency-locking and chaos via pattern forming bifurcations are observed with the varying of terahertz amplitude. It is found that the chaotic regions gradually contract as the dissipation increases. We attribute the appearance of complicate nonlinear oscillation in superlattice to the interaction between terahertz radiation and internal cooperative oscillating mode relative to Bloch oscillation and cyclotron oscillation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tuning exchange bias by Co doping in Mn₅₀Ni{sub 41–x}Sn₉Co{sub x} melt-spun ribbons

In Mn₅₀Ni{sub 41–x}Sn₉Co{sub x} ribbons, the exchange bias field is very sensitive to the Co content. Based on both theoretical and experimental studies, it has been found that with increasing Co content, the pinned phase (ferromagnetic phase) remains almost unchanged while the pinning phase is changed from a canonical spin glass to a cluster spin glass and finally to a ferromagnetic phase. Changing the Co content in Mn₅₀Ni{sub 41–x}Sn₉Co{sub x} alloys has been proven to be an effective way of tuning the magnetic anisotropy and the phase structure of the pinning phase. With different Co contents, a continuous tuning of the exchange bias field from 345 Oe to 3154 Oe is realized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Internal ellipsoidal estimates of reachable set of impulsive control systems

A problem of estimating reachable sets of linear impulsive control system with uncertainty in initial data is considered. The impulsive controls in the dynamical system belong to the intersection of a special cone with a generalized ellipsoid both taken in the space of functions of bounded variation. Assume that an ellipsoidal state constraints are imposed. The algorithms for constructing internal ellipsoidal estimates of reachable sets for such control systems and numerical simulation results are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Designing of sparse 2D arrays for Lamb wave imaging using coarray concept

2D ultrasonic arrays have considerable application potential in Lamb wave based SHM systems, since they enable equivocal damage imaging and even in some cases wave-mode selection. Recently, it has been shown that the 2D arrays can be used in SHM applications in a synthetic focusing (SF) mode, which is much more effective than the classical phase array mode commonly used in NDT. The SF mode assumes a single element excitation of subsequent transmitters and off-line processing the acquired data. In the simplest implementation of the technique, only single multiplexed input and output channels are required, which results in significant hardware simplification. Application of the SF mode for 2D arrays creates additional degrees of freedom during the design of the array topology, which complicates the array design process, however, it enables sparse array designs with performance similar to that of the fully populated dense arrays. In this paper we present the coarray concept to facilitate synthesis process of an array’s aperture used in the multistatic synthetic focusing approach in Lamb waves-based imaging systems. In the coherent imaging, performed in the transmit/receive mode, the sum coarray is a morphological convolution of the transmit/receive sub-arrays. It can be calculated as the set of sums of the individual sub-arrays’ elements locations. The coarray framework will be presented here using a an example of a star-shaped array. The approach will be discussed in terms of beampatterns of the resulting imaging systems. Both simulated and experimental results will be included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Absorption lineshapes of molecular aggregates revisited

Linear absorption is the most basic optical spectroscopy technique that provides information about the electronic and vibrational degrees of freedom of molecular systems. In simulations of absorption lineshapes, often diagonal fluctuations are included using the cumulant expansion, and the off-diagonal fluctuations are accounted for either perturbatively, or phenomenologically. The accuracy of these methods is limited and their range of validity is still questionable. In this work, a systematic study of several such methods is presented by comparing the lineshapes with exact results. It is demonstrated that a non-Markovian theory for off-diagonal fluctuations, termed complex time dependent Redfield theory, gives good agreement with exact lineshapes over a wide parameter range. This theory is also computationally efficient. On the other hand, accounting for the off-diagonal fluctuations using the modified Redfield lifetimes was found to be inaccurate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Online monitoring of oil film using electrical capacitance tomography and level set method

In the application of oil-air lubrication system, electrical capacitance tomography (ECT) provides a promising way for monitoring oil film in the pipelines by reconstructing cross sectional oil distributions in real time. While in the case of small diameter pipe and thin oil film, the thickness of the oil film is hard to be observed visually since the interface of oil and air is not obvious in the reconstructed images. And the existence of artifacts in the reconstructions has seriously influenced the effectiveness of image segmentation techniques such as level set method. Besides, level set method is also unavailable for online monitoring due to its low computation speed. To address these problems, a modified level set method is developed: a distance regularized level set evolution formulation is extended to image two-phase flow online using an ECT system, a narrowband image filter is defined to eliminate the influence of artifacts, and considering the continuity of the oil distribution variation, the detected oil-air interface of a former image can be used as the initial contour for the detection of the subsequent frame; thus, the propagation from the initial contour to the boundary can be greatly accelerated, making it possible for real time tracking. To testify the feasibility of the proposed method, an oil-air lubrication facility with 4 mm inner diameter pipe is measured in normal operation using an 8-electrode ECT system. Both simulation and experiment results indicate that the modified level set method is capable of visualizing the oil-air interface accurately online.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗