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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

All about the neutron from lattice QCD

I describe how simulations of lattice QCD using the path integral formulation provide the two basic quantum mechanical properties of QCD, its ground state in which correlation functions are calculated, and Fock state wavefunctions between which matrix elements of operators are calculated. Both constructs are stochastic, so unfortunately one gets no intuitive picture or even qualitative understanding of what they look like, nevertheless they contain and display all the subtleties of the quantum field theory. Today, these simulations provide many quantities that are impacting phenomenology and experiments. I illustrate the methods and the steps in the analysis using, as examples, three observables: the isovector charges of the nucleon, the contribution of the quark’s intrinsic spin to the nucleon spin, and the pion-nucleon sigma term.

Gupta, Rajan (ORCID:0000000317843058)↗
NASA NTRS1988

Quasi-Newton methods for parameter estimation in functional differential equations

A state-space approach to parameter estimation in linear functional differential equations is developed using the theory of linear evolution equations. A locally convergent quasi-Newton type algorithm is applied to distributed systems with particular emphasis on parameters that induce unbounded perturbations of the state. The algorithm is computationally implemented on several functional differential equations, including coefficient and delay estimation in linear delay-differential equations.

Brewer, Dennis W.↗
NASA NTRS1996

Toward a Turbulence Constitutive Relation for Rotating Flows

In rapidly rotating turbulent flows the largest scales of the motion are in approximate geostrophic balance. Single-point turbulence closures, in general, cannot attain a geostrophic balance. This article addresses and resolves the possibility of constitutive relation procedures for single-point second order closures for a specific class of rotating or stratified flows. Physical situations in which the geostrophic balance is attained are described. Closely related issues of frame-indifference, horizontal nondivergence, Taylor-Proudman theorem and two-dimensionality are, in the context of both the instantaneous and averaged equations, discussed. It is shown, in the absence of vortex stretching along the axis of rotation, that turbulence is frame-indifferent. A derivation and discussion of a geostrophic constraint which the prognostic equations for second-order statistics must satisfy for turbulence approaching a frame-indifferent limit is given. These flow situations, which include rotating and nonrotating stratified flows, are slowly evolving flows in which the constitutive relation procedures are useful. A nonlinear non-constant coefficient representation for the rapid-pressure strain covariance appearing in the Reynolds stress and heat flux equations consistent with the geostrophic balance is described. The rapid-pressure strain model coefficients are not constants determined by numerical optimization but are functions of the state of the turbulence as parameterized by the Reynolds stresses and the turbulent heat fluxes. The functions are valid for all states of the turbulence attaining their limiting values only when a limit state is achieved. These issues are relevant to strongly vortical flows as well as flows such as the planetary boundary layers, in which there is a transition from a three-dimensional shear driven turbulence to a geostrophic or horizontal turbulence.

Ristorcelli, J. R.↗
NASA NTRS1978

Thermal power systems small power systems applications project. Decision analysis for evaluating and ranking small solar thermal power system technologies. Volume 1: A brief introduction to multiattribute decision analysis

The principal concepts of the Keeney and Raiffa approach to multiattribute decision analysis are described. Topics discussed include the concepts of decision alternatives, outcomes, objectives, attributes and their states, attribute utility functions, and the necessary independence properties for the attribute states to be aggregated into a numerical representation of the preferences of the decision maker for the outcomes and decision alternatives.

Feinberg, A.↗
DOE OSTI2025

Heterogeneous Mixtures of Dictionary Functions to Approximate Subspace Invariance in Koopman Operators: Why Deep Koopman Operators Work

Abstract Koopman operators model nonlinear dynamics as a linear dynamic system acting on a nonlinear function as the state. This nonstandard state is often called a Koopman observable and is usually approximated numerically by a superposition of functions drawn from a dictionary . In a widely used algorithm, extended dynamic mode decomposition (EDMD), the dictionary functions are drawn from a fixed class of functions. Deep learning combined with EDMD has been used to learn novel dictionary functions in an algorithm called deep dynamic mode decomposition (deepDMD). The learned representation both (1) accurately models and (2) scales well with the dimension of the original nonlinear system. In this paper, we analyze the learned dictionaries from deepDMD and explore the theoretical basis for their strong performance. We explore State-Inclusive Logistic Lifting (SILL) dictionary functions to approximate Koopman observables. Error analysis of these dictionary functions show they satisfy a property of subspace approximation, which we define as uniform finite approximate closure. Typically, a Koopman dictionary’s nonlinear functions are homogeneous. In this paper, we discover that structured mixing of heterogeneous dictionary functions drawn from different classes of nonlinear functions achieve the same accuracy and dimensional scaling as the deep-learning-based deepDMD algorithm Yeung et al. ( In: 2019 American Control Conference (ACC), 2019). We specifically show this by building a heterogeneous dictionary comprised of SILL functions and conjunctive radial basis functions (RBFs). This mixed dictionary achieves similar accuracy and dimensional scaling to deepDMD with an order of magnitude reduction in parameters, while maintaining geometric interpretability. These results strengthen the viability of dictionary-based Koopman models to solving high-dimensional nonlinear learning problems.

Johnson, Charles A.↗
DOE OSTI2020

Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study

The self-interstitial atom (SIA) is one of two fundamental point defects in bulk Si. Isolated Si SIAs are extremely difficult to observe experimentally. Even at very low temperatures, they anneal before typical experiments can be performed. Given the challenges associated with experimental characterization, accurate theoretical calculations provide valuable information necessary to elucidate the properties of these defects. Previous studies have applied Kohn–Sham density functional theory (DFT) to the Si SIA, using either the local density approximation or the generalized gradient approximation to the exchange-correlation (XC) energy. The consensus of these studies indicates that a Si SIA may exist in five charge states ranging from -2 to +2 with the defect structure being dependent on the charge state. This study aims to re-examine the existence of these charge states in light of recently derived “approximate bounds” on the defect levels obtained from finite-size supercell calculations and new DFT calculations using both semi-local and hybrid XC approximations. We conclude that only the neutral and +2 charge states are directly supported by DFT as localized charge states of the Si SIA. Within the current accuracy of DFT, our results indicate that the +1 charge state likely consists of an electron in a conduction-band-like state that is coulombically bound to a +2 SIA. Furthermore, the -1 and -2 charge states likely consist of a neutral SIA with one and two additional electrons in the conduction band, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Accurate prediction of a spin-state energy difference is crucial for understanding the spin crossover phenomena and is very challenging for density functional approximations, especially for local and semi-local approximations due to delocalization errors. Here, we investigate the effect of the self-interaction error removal from the local spin density approximation (LSDA) and Perdew–Burke–Ernzerhof generalized gradient approximation on the spin-state gaps of Fe(II) complexes with various ligands using recently developed locally scaled self-interaction correction (LSIC) by Zope et al. [J. Chem. Phys. 151, 214108 (2019)]. The LSIC method is exact for one-electron density, recovers the uniform electron gas limit of the underlying functional, and approaches the well-known Perdew–Zunger self-interaction correction (PZSIC) as a particular case when the scaling factor is set to unity. Our results, when compared with reference diffusion Monte Carlo results, show that the PZSIC method significantly overestimates spin-state gaps favoring low spin states for all ligands and does not improve upon density functional approximations. The perturbative LSIC-LSDA using PZSIC densities significantly improves the gaps with a mean absolute error of 0.51 eV but slightly overcorrects for the stronger CO ligands. Finally, the quasi-self-consistent LSIC-LSDA, such as coupled-cluster single double and perturbative triple [CCSD(T)], gives a correct sign of spin-state gaps for all ligands with a mean absolute error of 0.56 eV, comparable to that of CCSD(T) (0.49 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Enhancing the Functionality of a Hollow Scaffold Solid State Bioreactor via Computer Aided Design Optimization

The concern over greenhouse gases, methane (CH 4 ) and carbon dioxide (CO 2 ), is increasing rapidly. There have been strides to find solutions to this global issue but there is not a clear path to a successful end goal. The concentration of CH 4 and CO 2 in the atmosphere has increased significantly over the last 60 years, methane is a great source of concern due to its ability to trap a high amount of heat in the atmosphere. These greenhouse gases contribute to global warming which has caused changes in the environment, including the melting of ice caps, and altered weather patterns. Solutions for these pressing challenges have led to different avenues of methane mitigation one of which is the development of solid-state bioreactors. These reactors harness the power of biological species that have evolved to use methane as an energy source. The development and optimization of Hollow Scaffold Solid State Bioreactors (HS-SSBR) has become readily available due to the advancements in additive manufacturing technology and accessibility of computer aided design (CAD) software. With laboratory scale experiments, time and effort are of great importance. Enhancing the design of the HS-SSBR to create a more user-friendly interface, but also increase the functionality of the reactor. The reactor's design improvements focus on better dispersion of methane and circulation of media.

36 MATERIALS SCIENCE↗
NASA NTRS1994

SEQ-GEN: A comprehensive multimission sequencing system

SEQ-GEN is a user-interactive computer program used to plan and generate a sequence of commands for spacecraft. Desired activities are specified by the user of SEQ-GEN; SEQ-GEN in turn expands these activities, deriving the spacecraft commands necessary to accomplish the desired activities. SEQ-GEN models the effects on the spacecraft of the commands, predicting the state as a function of time, flagging any conflicts and rule violations. These states, conflicts, and violations are viewable both graphically and textually at the user's request. SEQ-GEN also displays the entire sequence graphically, showing each requested activity as a bar on its graphical timeline. SEQ-GEN immediately revalidates the sequence, updating its models and calculations along with its displays based on these changes. Because it has the ability to recalculate spacecraft states immediately, the user is able to perform 'what-if' sessions easily. SEQ-GEN, a multimission tool, is adaptable to any flight project. A flight project writes its adaptation files containing project unique information including in its simplest form, only spacecraft commands. For more involved projects the adaptation files may also contain flight and mission rules, description of the spacecraft and ground models, and the definition of activities. SEQ-GEN operates at whatever level of detail the adaptation files imply. Simple adaptations are straight forward to do. There is, however, no limit to the complexity of activity definitions or of spacecraft models: both may involve unlimited logical decision points. Commands and activities may involve any number of parameters of a wide variety of data types, including integer, float, time, boolean, and character strings. SEQ-GEN will be used by the Mars Pathfinder, Cassini, and VIM (Voyager Interstellar Mission) project in an effort to speed up adaptation time and to keep sequence generation costs down. SEQ-GEN is hosted on UNIX workstations. It uses MOTIF and X for windowing, and was designed and coded in an object-oriented style in the language C++.

Salcedo, Jose↗
DOE OSTI2026

Atomic Manipulation of Single Erbium on GaAs(110): From Adatom Motion to Creation and Control of Bistable Substitutions

We demonstrate atomic-scale control over the position and configuration of single erbium (Er) atoms at the GaAs(110) surface using scanning tunneling microscopy (STM). By applying voltage pulses from the STM tip, we drive Er adatoms to move sequentially among three distinct adsorption sites and controllably substitute into Ga lattice sites. The resulting substitutional Er atoms exhibit two isoelectronic configurations that differ by less than one angstrom in lateral position and can be reversibly switched by additional voltage pulses. Differential conductance spectroscopy shows differences in the unoccupied local electronic states for the two substitutional configurations, and an absence of mid-gap states. Preliminary density functional theory (DFT) calculations support these findings, identifying the most stable adsorption and substitutional sites, their relative binding energies, charge states, and local density of states (LDOS) characteristics. Together, the experimental and theoretical results establish a method for precise, reversible manipulation of rare-earth dopants at semiconductor surfaces, opening a pathway to engineer atomic-scale quantum and optoelectronic functionalities.

Poche, Steven [Ohio State University]↗
DOE OSTI2025

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.

Suryanarayana, Phanish (ORCID:0000000151720049)↗
DOE OSTI2021

Exploring metastable states in UO 2 using hybrid functionals and dynamical mean field theory

A detailed exploration of the f-atomic orbital occupancy space for UO2 is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set. Specifically, the PBE0 functional is combined with an occupancy biasing scheme implemented in a wavelet-based algorithm which is adapted to large supercells. The results are compared with previous DFT + U calculations reported in the literature, while dynamical mean field theory is also performed to provide a further base for comparison. This work shows that the computational complexity of the energy landscape of a correlated f-electron oxide is much richer than has previously been demonstrated. The resulting calculations provide evidence of the existence of multiple previously unexplored metastable electronic states of UO 2 , including those with energies which are lower than previously reported ground states.

36 MATERIALS SCIENCE↗
NASA NTRS2001

UNIPASS for AvSP? A Broader View

UNIPASS is a general-purpose probabilistic computer program consisting of three major modules, including preprocessor, solver and postprocessor. UNIPASS contains a user-friendly Graphical User Interface (GUI), numerous state-of-the-art probabilistic analysis techniques, a large library of statistical distributions and a function module with a large library of support functions that can easily define any complex limit-state function in a scripting FORTRAN-like syntax format. Its inverse probability analysis and sensitivities analysis capabilities make it a powerful design aid in any product cycle. Its precise numerical analysis engine is accurate enough to push the failure probabilities of a design to well below 10 (exp -50). UNIPASS is equipped with advanced artificial intelligence that is designed to handle systems with an essentially unlimited number of random variables with ease and efficiency. Its modular arrangement allows you to tailor an analysis to the desired level of accuracy and efficiency. The depth and comprehensiveness of UNIPASS are built upon the decades of experience and expertise of industry leaders including Boeing Aircraft, NASA and the DoD. Its rich content also makes UNIPASS a valuable instructional tool for random processes and probabilistic mechanics. The topics include: 1) Reliability in AvSP; 2) Role of UNIPASS in AvSP; and 3) Examples. This paper is in viewgraph form.

Wu, N. Eva↗
DOE OSTI2022

Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Mesoporous hexagonal boron nitride (p-BN) has received significant attention over the last decade as a promising candidate for water cleaning/pollutant removal and hydrogen storage applications. In this work, high-resolution solid-state NMR spectroscopy and plane-wave density-functional theory (DFT) calculations are used to obtain an atomic-level description of p-BN. 1 H– 15 N or 1 H– 14 N heteronuclear (HETCOR) correlation experiments recorded with either conventional NMR at room temperature or dynamic nuclear polarization surface-enhanced spectroscopy (DNP-SENS) at ca. 100 K reveal NB 2 H, NBH 2 , NBH 3 + species residing on the edges of BN sheets. Ultra-high field 35.2 T 11 B NMR spectroscopy was used to resolve 11 B NMR signals from BN 3 , BN 2 O x (OH) 1–x (x = 0–1), BNO x (OH) 2–x (x = 0–2), BO x (OH) 3–x (x = 0–3), and BO x (OH) 4–x – (x = 0–4). Importantly, 2D 11 B dipolar double-quantum–single-quantum homonuclear correlation spectra reveal that many pore/defect sites are composed of boron oxide/hydroxide clusters connected to the BN framework through BN 2 O units. 1D and 2D 11 B{ 15 N} HETCOR NMR experiments, in addition to plane-wave DFT calculations of nine different structural models, further confirm the assignment of all NMR signals. The detailed structure determination of the pore and edge/defect sites within p-BN should further enable the rational design and development of next-generation p-BN-based materials. In addition, the techniques outlined here should be applicable to determine structure within other porous and/or boron-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
NASA NTRS2007

Interferometric Quantum-Nondemolition Single-Photon Detectors

Two interferometric quantum-nondemolition (QND) devices have been proposed: (1) a polarization-independent device and (2) a polarization-preserving device. The prolarization-independent device works on an input state of up to two photons, whereas the polarization-preserving device works on a superposition of vacuum and single- photon states. The overall function of the device would be to probabilistically generate a unique detector output only when its input electromagnetic mode was populated by a single photon, in which case its output mode would also be populated by a single photon. Like other QND devices, the proposed devices are potentially useful for a variety of applications, including such areas of NASA interest as quantum computing, quantum communication, detection of gravity waves, as well as pedagogical demonstrations of the quantum nature of light. Many protocols in quantum computation and quantum communication require the possibility of detecting a photon without destroying it. The only prior single- photon-detecting QND device is based on quantum electrodynamics in a resonant cavity and, as such, it depends on the photon frequency. Moreover, the prior device can distinguish only between one photon and no photon. The proposed interferometric QND devices would not depend on frequency and could distinguish between (a) one photon and (b) zero or two photons. The first proposed device is depicted schematically in Figure 1. The input electromagnetic mode would be a superposition of a zero-, a one-, and a two-photon quantum state. The overall function of the device would be to probabilistically generate a unique detector output only when its input electromagnetic mode was populated by a single photon, in which case its output mode also would be populated by a single photon.

Kok, Peter↗