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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Domain alignment within ferroelectric/dielectric PbTiO 3 /SrTiO 3 superlattice nanostructures

The ferroelectric domain pattern within lithographically defined PbTiO 3 /SrTiO 3 ferroelectric/dielectric heteroepitaxial superlattice nanostructures is strongly influenced by the edges of the structures. Synchrotron X-ray nanobeam diffraction reveals that the spontaneously formed 180° ferroelectric stripe domains exhibited by such superlattices adopt a configuration in rectangular nanostructures in which domain walls are aligned with long patterned edges. The angular distribution of X-ray diffuse scattering intensity from nanodomains indicates that domains are aligned within an angular range of approximately 20° with respect to the edges. Computational studies based on a time-dependent Landau–Ginzburg–Devonshire model show that the preferred direction of the alignment results from lowering of the bulk and electrostrictive contributions to the free energy of the system due to the release of the lateral mechanical constraint. This unexpected alignment appears to be intrinsic and not a result of distortions or defects caused by the patterning process. Thus, our work demonstrates how nanostructuring and patterning of heteroepitaxial superlattices allow for pathways to create and control ferroelectric structures that may appear counterintuitive.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Addressing first derivative discontinuities in orbital-optimized opposite-spin scaled second-order perturbation theory with regularization

Orbital-optimized opposite-spin scaled second-order perturbation theory (O 2 ) generates a single-reference wave function composed of approximate Brueckner orbitals with fourth-order computational scaling. While O 2 provides significantly improved treatment of radicals by reducing spin contamination, it has been shown to suffer from first derivative discontinuities for bond stretching near the unrestriction point. That qualitative failure is resolved in this work by the implementation of regularized O 2 , which includes a regularization parameter in the denominator of its second-order term. The value of the regularization parameter is semi-empirically chosen to qualitatively describe bond stretching energetics of hydrogen, ethane and ethene, while also considering the effect of the regularization parameter on thermochemical errors for the well-known Gaussian-2 (G2) test set. The generality of the empirical scaling and semi-empirical regularization parameter is studied by application to the 3dMLBE20, DBH24, RSE43 and W4-11 test sets. We demonstrate that accuracy of O 2 is roughly maintained and sometimes even improved by regularization, with root mean squares of regularised O 2 between factors of 1.6 and 0.8 from corresponding root mean squares of O 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Metal Chalcogenides for Neuromorphic Computing: Emerging Materials and Mechanisms

The approaching end of Moore's Law scaling has significantly accelerated multiple fields of research including neuromorphic-, quantum-, and photonic computing, each of which possesses unique benefits unobtained through conventional binary computers. One of the most compelling arguments for neuromorphic computing systems is power consumption, noting that computations made in the human brain are approximately 106 times more efficient than conventional CMOS logic. This review article focuses on the materials science and physical mechanisms found in metal chalcogenides that are currently being explored for use in neuromorphic applications. We begin by reviewing the key biological signal generation and transduction mechanisms within neuronal components of mammalian brains and subsequently compare with observed experimental measurements in chalcogenides. With robustness and energy efficiency in mind, we will focus on short-range mechanisms such as structural phase changes and correlated electron systems that can be driven by low-energy stimuli, such as temperature or electric field. We aim to highlight fundamental materials research and existing gaps that need to be overcome to enable further integration or advancement of metal chalcogenides for neuromorphic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optimization of pumping performance in the EAST upgraded divertor

The pumping performance of the EAST tokamak upgraded divertor has been optimized by varying the height and width of the duct that connects the plasma and plenum volumes. The optimization is enacted using a semi-analytic model which predicts the molecular pressure in the plenum given the plasma facing component geometry and plasma parameters along the divertor, specifically electron temperature, electron density, and the ion particle flux. The model is semi-analytic as the plasma parameters can come from experimental data (or plasma transport simulations), and uses a first-flight approximation for neutral transport. This model is computationally inexpensive, allowing for several geometries and sets of plasma parameters to be rapidly evaluated. A duct geometry is discovered that performs well for different plasma equilibria and strike point positions. The semi-analytic model results are compared to two dimensional plasma and neutral transport simulations using the SOLPS-ITER code, suggesting that charge-exchange is a significant contributor to the plenum pressure at low electron temperature. An extension to the semi-analytic model improves the comparison over a broader range of temperature. The conservative prediction of the model and the broad maximum in the pressure contours imply that the inclusion of charge-exchange is not required in the optimization procedure, but that quantitative estimates should be provided with a high-fidelity model such as SOLPS-ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Characterization and thermometry of dissipatively stabilized steady states

In this work we study the properties of dissipatively stabilized steady states of noisy quantum algorithms, exploring the extent to which they can be well approximated as thermal distributions, and proposing methods to extract the effective temperature T. We study an algorithm called the relaxational quantum eigensolver (RQE), which is one of a family of algorithms that attempt to find ground states and balance error in noisy quantum devices. In RQE, we weakly couple a second register of auxiliary ‘shadow’ qubits to the primary system in Trotterized evolution, thus engineering an approximate zero-temperature bath by periodically resetting the auxiliary qubits during the algorithm’s runtime. Balancing the infinite temperature bath of random gate error, RQE returns states with an average energy equal to a constant fraction of the ground state. We probe the steady states of this algorithm for a range of base error rates, using several methods for estimating both T and deviations from thermal behavior. In particular, we both confirm that the steady states of these systems are often well-approximated by thermal distributions, and show that the same resources used for cooling can be adopted for thermometry, yielding a fairly reliable measure of the temperature. These methods could be readily implemented in near-term quantum hardware, and for stabilizing and probing Hamiltonians where simulating approximate thermal states is hard for classical computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

nf-core/proteinfamilies: a scalable pipeline for the generation of protein families

The growth of metagenomics-derived amino acid sequence data has transformed our understanding of protein function, microbial diversity, and evolutionary relationships. However, the vast majority of these proteins remain functionally uncharacterized. Grouping the millions of such uncharacterized sequences with the few experimentally characterized ones allows the transfer of annotations, while the inspection of conserved residues with multiple sequence alignments can provide clues to function, even in the absence of existing functional information. To address the challenges associated with this data surge and the need to group sequences, we present a scalable, open-source, parametrizable Nextflow pipeline (nf-core/proteinfamilies) that generates nascent protein families or assigns new proteins to existing families. The computational benchmarks demonstrated that resource usage scales approximately linearly with input size, and the biological benchmarks showed that the generated protein families closely resemble manually curated families in widely used databases.

Nextflow↗
DOE OSTI2020

Two-particle correlation functions in cluster perturbation theory: Hubbard spin susceptibilities

Cluster perturbation theory (CPT) is a computationally economic method commonly used to estimate the momentum- and energy-resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that effectively measure the single-particle Green's function, e.g., angle-resolved photoemission spectroscopy. However, many experimental observables are given by two-particle correlation functions. CPT can be extended to compute two-particle correlation functions by approximately solving the Bethe-Salpeter equation. We implement this method and focus on the transverse spin susceptibility, measurable via inelastic neutron scattering or with optical probes of atomic gases in optical lattices. Finally, we benchmark the method with the one-dimensional Fermi-Hubbard model by comparing with known results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

High-Throughput Computing on High-Performance Platforms: A Case Study

The computing systems used by LHC experiments has historically consisted of the federation of hundreds to thousands of distributed resources, ranging from small to mid-size resource. In spite of the impressive scale of the existing distributed computing solutions, the federation of small to mid-size resources will be insufficient to meet projected future demands. This paper is a case study of how the ATLAS experiment has embraced Titan -- a DOE leadership facility in conjunction with traditional distributed high- throughput computing to reach sustained production scales of approximately 52M core-hours a years. The three main contributions of this paper are: (i) a critical evaluation of design and operational considerations to support the sustained, scalable and production usage of Titan; (ii) a preliminary characterization of a next generation executor for PanDA to support new workloads and advanced execution modes; and (iii) early lessons for how current and future experimental and observational systems can be integrated with production supercomputers and other platforms in a general and extensible manner.

Oleynik, D↗
DOE OSTI2019

Joint Chance Constraints in AC Optimal Power Flow: Improving Bounds through Learning

This paper considers distribution systems with a high penetration of distributed, renewable generation and addresses the problem of incorporating the associated uncertainty into the optimal operation of these networks. Joint chance constraints, which satisfy multiple constraints simultaneously with a prescribed probability, are one way to incorporate uncertainty across sets of constraints, leading to a chance-constrained optimal power flow problem. Departing from the computationally-heavy scenario-based approaches or approximations that transform the joint constraint into conservative deterministic constraints, this paper develops a scalable, data-driven approach which learns operational trends in a power network, eliminates zero-probability events (e.g., inactive constraints), and accurately and efficiently approximates bounds on the joint chance constraint iteratively. In particular, the proposed framework improves upon the classic methods based on the union bound (or Boole's inequality) by generating a much less conservative set of single chance constraints that also guarantees the satisfaction of the original joint constraint. The proposed framework is evaluated numerically using the IEEE 37-node test feeder, focusing on the problem of voltage regulation in distribution grids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Matrix element corrections in the PYTHIA8 parton shower in the context of matched simulations at next-to-leading order

We discuss the role of matrix element corrections (MEC) to parton showers in the context of MC@NLO-type matchings for processes that feature unstable resonances, where MEC are liable to result in double-counting issues, and are thus generally not employed. By working with PYTHIA8 , we show that disabling all MEC is actually unnecessary in computations based on the narrow-width approximation, and we propose alternative MEC settings which, while still avoiding double counting, allow one to include hard-recoil effects in the simulations of resonance decays. We illustrate our findings by considering $t\overline{t}$ production at the LHC, and by comparing MadGraph5-aMC@NLO predictions with those of POWHEG-BOX and standalone PYTHIA8 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Energy Exascale Earth System Model v2.0

First release of version 2 of the Energy Exascale Earth System Model. The atmosphere component remains EAM. Major changes since version 1 include: all column-physics parameterizations are computed on a separate grid that has approximately half the number of points of the dynamics grid, a new nonhydrostatic dynamical core (running in hydrostatic mode) with semi-Lagrangian tracer transport, CLUBB updated from v1 to v2, a new convective trigger (dCAPE/ULL) based on the dynamic Convective Available Potential Energy (CAPE) (dCAPE) and the Unrestricted Launch Level (ULL) concepts is used in ZM. minimum cloud droplet number changed, gravity wave drag energy conservation fixed and new tunings used, dust emission size distribution changed to emit more coarse dust particles The land component is still ELM. Major changes since version 1 include: using SNICAR-AD for radiation in snow to match the sea-ice model and fixing bugs in snow compaction and water state calculation. The ocean component remains MPAS-ocean. Major change since version 1 include: Redi isopycnal mixing has been updated, tested, and tuned in combination with the Gent-McWilliams parameterization, a sign error was fixed in the 3rd-order flux routines, the mesh used in low-resolution coupled cases was modified and the time steps adjusted, new regionally refined meshes were created, one focused on North America and another on the Southern Ocean, including ice shelf cavities. The sea-ice component remains MPAS-seaice. Major changes since version 1 include: A new heat- and freshwater-conserving coupling of frazil ice, turning off of SSH filtering, addition of SNICAR-AD and snow grain aging. The land-ice component remains MPAS-Albany-landIce (MALI) and is a static ice sheet. There is more out-of-the-box support for cryosphere configurations including the new regionally refined configuration around Antarctica with ice shelf cavities. The river model is MOSART. The half-degree river mesh was redone so it no longer treats Black and Caspian seas as ocean. The coupler remains cpl7/MCT. Major changes since version 1 include handling of ice shelf melt fluxes (heat / freshwater exchange with the ocean), and data icebergs. All components allow regional refinement of their meshes and two separate example of refinement, one in and around North America and one around Antarctica and the Southern Ocean, are provided.

E3SM Project, DOE↗
DOE OSTI2019

WISE-CASING: Containment and Monitoring Institute (CaMI), Calgary, Canada FEM-DC Model

For the model calculation we applied EM3D using completion diagram of CaMI site and a background resistivity consistent with the borehole logs. It was also important to use the accurate position of the return electrode. We note that for the data fit the code also incorporated well casings for well INJ and the other observation well, either OB1 or OB2, in the calculation. In summary, we demonstrate here, for this particular case, that the DC results may be a reasonable approximation to the low frequency EM data collected at CaMI. If this approximation continues to hold, then the extreme computational efficiency offered by the hierarchical modeling used in the DC simulations will permit us to explore far more model complexity, especially the pervasive and troublesome data artifacts that arise when doing EM surveys in mature, culturally developed sites. In Brief, both the low frequency and DC simulation codes provided very consistent results that match the field data really well, indicating their capability to help monitoring borehole integrity with the low frequency EM method.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Hierarchical Optimal Power Flow with Improved Gradient Evaluation

Existing algorithms to solve alternating-current optimal power flow (AC-OPF) often exploit linear approximations to simplify system models and accelerate computations. In this paper, we improve a recent hierarchical OPF algorithm, which rested on primal-dual gradients evaluated in a linearized distribution power flow model. Specifically, we identify a risk of voltage violation arising from the model linearization, and propose a more accurate gradient evaluation method to eliminate that risk. We further develop a hierarchical primal-dual algorithm to solve OPF based on the proposed gradient evaluation method. Numerical results on IEEE networks show that our algorithm can enhance voltage safety with satisfactory computational efficiency.

distributed algorithm↗
DOE OSTI2017

The Galaxy Count Correlation Function in Redshift Space Revisited

In the near future, cosmology will enter the wide and deep galaxy survey era, enabling high-precision studies of the large-scale structure of the universe in three dimensions. To test cosmological models and determine their parameters accurately, it is necessary to use data with exact theoretical expectations expressed in observational parameter space (angles and redshift). The data-driven, galaxy number count fluctuations on redshift shells can be used to build correlation functions ξ(θ,z{sub 1},z{sub 2}) on and between shells to probe the baryonic acoustic oscillations and distance-redshift distortions, as well as gravitational lensing and other relativistic effects. To obtain a numerical estimation of ξ(θ,z{sub 1},z{sub 2}) from a cosmological model, it is typical to use either a closed form derived from a tripolar spherical expansion or to compute the power spectrum C{sub ℓ}(z{sub 1},z{sub 2}) and perform a Legendre polynomial P{sub ℓ}(cos θ) expansion. Here, we present a new derivation of a ξ(θ,z{sub 1},z{sub 2}) closed form using the spherical harmonic expansion and proceeding to an infinite sum over multipoles thanks to an addition theorem. We demonstrate that this new expression is perfectly compatible with the existing closed forms but is simpler to establish and manipulate. We provide formulas for the leading density and redshift-space contributions, but also show how Doppler-like and lensing terms can be easily included in this formalism. We have implemented and made publicly available software for computing those correlations efficiently, without any Limber approximation, and validated this software with the CLASSgal code. It is available at https://gitlab.in2p3.fr/campagne/AngPow.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1970

Multiple zeros of polynomials

Analysis of four iterative methods for approximating zeros of polynomial expressions using digital computer

Wood, C. A.↗
NASA NTRS1973

Extravehicular mobility unit thermal simulator

The analytical methods, thermal model, and user's instructions for the SIM bay extravehicular mobility unit (EMU) routine are presented. This digital computer program was developed for detailed thermal performance predictions of the crewman performing a command module extravehicular activity during transearth coast. It accounts for conductive, convective, and radiative heat transfer as well as fluid flow and associated flow control components. The program is a derivative of the Apollo lunar surface EMU digital simulator. It has the operational flexibility to accept card or magnetic tape for both the input data and program logic. Output can be tabular and/or plotted and the mission simulation can be stopped and restarted at the discretion of the user. The program was developed for the NASA-JSC Univac 1108 computer system and several of the capabilities represent utilization of unique features of that system. Analytical methods used in the computer routine are based on finite difference approximations to differential heat and mass balance equations which account for temperature or time dependent thermo-physical properties.

Hixon, C. W.↗