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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Sequential surface synthesis of dispersed sub-nanometer iridium on titanium nitride for acidic water oxidation

Maximizing iridium utilization while maintaining high oxygen evolution reaction (OER) performance remains a persistent challenge in acidic water electrolysis. Immobilizing Ir on conductive, acid-stable supports is promising, yet simultaneously achieving sub-nanometer size, high area coverage, and strong electronic coupling is difficult. Here, we report a sequential surface synthesis on titanium nitride (TiN) that yields uniformly distributed sub-nanometer Ir arrays (∼0.7 nm). Our method uses ethylenediaminetetraacetic acid (EDTA) as a temporal scaffold: it chemisorbs to TiN to install dense chelating sites, captures Ir 3+ ions, and confines Ir cluster growth. A subsequent thermal treatment at 500 °C in a reducing atmosphere removes the ligand shell, while preserving ultrasmall particle size and establishing direct Ir–TiN electronic coupling. The optimized catalyst exhibits mixed Ir 0 /Ir x+ coordination with low charge-transfer resistance (R ct = 19.2 Ω), delivering a mass activity of 342 A g Ir −1 at 1.54 V in acidic electrolyte. In situ X-ray absorption spectroscopy reveals irreversible surface oxidation as the primary stability-limiting factor. This stepwise strategy provides a general framework for supported catalysts that maximize precious metal utilization via sub-nanometer dispersion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Projection algorithm for state preparation on quantum computers

We present an efficient method to prepare states of a many-body system on quantum hardware, first isolating individual quantum numbers and then using time evolution to isolate the energy. Our method in its simplest form requires only one additional auxiliary qubit. The total time evolved for an accurate solution is proportional to the ratio of the spectrum range of the trial state to the gap to the lowest excited state, a substantial improvement over other projection algorithms, and the accuracy increases exponentially with the time evolved. Isolating the quantum numbers is efficient because of the known eigenvalues and increases the gap thus shortening the propagation time required. The success rate of the algorithm, or the probability of producing the desired state, is a simple function of measurement times and phases and is dominated by the square overlap of the original state to the desired state. We present examples from the nuclear shell model and the Heisenberg model. In conclusion, we compare this algorithm to previous algorithms for short evolution times and discuss potential further improvements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Efficient GPU Implementation of Automatic Differentiation for Computational Fluid Dynamics

Many scientific and engineering applications require repeated calculations of derivatives of output functions with respect to input parameters. Automatic Differentiation (AD) is a method that automates derivative calculations and can significantly speed up code development. In Computational Fluid Dynamics (CFD), derivatives of flux functions with respect to state variables (Jacobian) are needed for efficient solutions of the nonlinear governing equations. AD of flux functions on graphics processing units (GPUs) is challenging as flux computations involve many intermediate variables that create high register pressure and require significant memory traffic because of the need to store the derivatives. This paper presents a forward-mode AD method based on multivariate dual numbers that addresses these challenges and simultaneously reduces the floating-point operation count. The dimension of the multivariate dual numbers is optimized for performance. The flux computations are restructured to minimize the number of temporary variables and reduce register pressure. For effective utilization of memory bandwidth, shared memory is used to store the local flux Jacobian. This AD implementation is compared with several other Jacobian implementations on an NVIDIA V100 GPU (V100). For three-dimensional perfect-gas compressible-flow equations implemented in a practical CFD code, the AD implementation of a flux Jacobian based on multivariate dual numbers of dimension 5 outperforms all other GPU AD implementations on V100. Its performance is comparable with the optimized hand-differentiated version. Finally, the implementation achieves 75% of the peak floating-point throughput and 61 % of the peak global device memory bandwidth usage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1982

Results of the automated power systems management /APSM/ program and future technology implementation

The APSM program was initiated in 1975. The purpose of this program was to develop and demonstrate the technology and benefits of autonomous operation of planetary spacecraft power systems to meet the projected requirements of future missions. Development of the APSM program was based on implementing a selected set of autonomous functions in a state-of-the-art breadboard power system. A distributed microcomputer system was developed to implement the functions. Several critical programmatic elements were identified as necessary to implement autonomous functions. These elements, including proper skill combination, well defined autonomous functions, and management of the software design and development task, were found to be more significant than hardware management. The incorporation of APSM technology in future space programs is also discussed.

Bridgeforth, A. O.↗
NASA NTRS2018

Biocybernetic Adaptation Strategies: Machine Awareness of Human Engagement for Improved Operational Performance

Human operators interacting with machines or computers continually adapt to the needs of the system ideally resulting in optimal performance. In some cases, however, deteriorated performance is an outcome. Adaptation to the situation is a strength expected of the human operator which is often accomplished by the human through self-regulation of mental state. Adaptation is at the core of the human operator's activity, and research has demonstrated that the implementation of a feedback loop can enhance this natural skill to improve training and human/machine interaction. Biocybernetic adaptation involves a “loop upon a loop,” which may be visualized as a superimposed loop which senses a physiological signal and influences the operator’s task at some point. Biocybernetic adaptation in, for example, physiologically adaptive automation employs the “steering” sense of “cybernetic,” and serves a transitory adaptive purpose – to better serve the human operator by more fully representing their responses to the sys- tem. The adaptation process usually makes use of an assessment of transient cog- nitive state to steer a functional aspect of a system that is external to the operator’s physiology from which the state assessment is derived. Therefore, the objective of this paper is to detail the structure of biocybernetic systems regarding the level of engagement of interest for adaptive systems, their processing pipeline, and the adaptation strategies employed for training purposes, in an effort to pave the way towards machine awareness of human state for self-regulation and improved operational performance.

Stephens, Chad↗
DOE OSTI2023

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo

Abstract We present a discussion of recent progress in excited‐state‐specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state predictions across singly excited, doubly excited, and charge transfer states. Both of these fields have seen important advances supporting excited state simulation in recent years, including the introduction of more effective excited‐state‐specific optimization methods, improved handling of complicated wave function forms, and ways of explicitly balancing the quality of wave functions for ground and excited states. To emphasize the promise that exists at this intersection, we provide demonstrations using a combination of excited‐state‐specific complete active space self‐consistent field theory, selected configuration interaction, and state‐specific variance minimization. These demonstrations show that combining excited‐state‐specific quantum chemistry and variational Monte Carlo can be more reliably accurate than either equation of motion coupled cluster theory or multi‐reference perturbation theory, and that it can offer new clarity in cases where existing high‐level methods do not agree. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

Otis, Leon↗
NASA NTRS1986

Windows in direct dissociative recombination cross sections

Model potential curves are used to show that large windows are present in direct dissociative-recombination cross sections from excited molecular-ion vibrational levels. The windows are due to the overlap of vibrational wave functions of the repulsive neutral states with the nodes of the ion vibrational wave function.

Guberman, Steven L.↗
NASA NTRS1988

Functional reasoning in diagnostic problem solving

This work is one facet of an integrated approach to diagnostic problem solving for aircraft and space systems currently under development. The authors are applying a method of modeling and reasoning about deep knowledge based on a functional viewpoint. The approach recognizes a level of device understanding which is intermediate between a compiled level of typical Expert Systems, and a deep level at which large-scale device behavior is derived from known properties of device structure and component behavior. At this intermediate functional level, a device is modeled in three steps. First, a component decomposition of the device is defined. Second, the functionality of each device/subdevice is abstractly identified. Third, the state sequences which implement each function are specified. Given a functional representation and a set of initial conditions, the functional reasoner acts as a consequence finder. The output of the consequence finder can be utilized in diagnostic problem solving. The paper also discussed ways in which this functional approach may find application in the aerospace field.

Sticklen, Jon↗
NASA NTRS1990

Thermospheric dynamics - A system theory approach

A system theory approach to thermospheric modeling is developed, based upon a linearization method which is capable of preserving nonlinear features of a dynamical system. The method is tested using a large, nonlinear, time-varying system, namely the thermospheric general circulation model (TGCM) of the National Center for Atmospheric Research. In the linearized version an equivalent system, defined for one of the desired TGCM output variables, is characterized by a set of response functions that is constructed from corresponding quasi-steady state and unit sample response functions. The linearized version of the system runs on a personal computer and produces an approximation of the desired TGCM output field height profile at a given geographic location.

Codrescu, M.↗
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Glueball-meson molecules

Experimental searches for pure glueball states have proven challenging and so far yielded no results. This is believed to occur because glueballs mix with the ordinary $q\bar{q}$ states with the same quantum numbers. We will discuss an alternative mechanism, the formation of the glueball-meson molecular states. We will argue that the wave functions of already observed excited meson states may contain a significant part due to such molecular states. We discuss the phenomenology of glueball-meson molecules and comment on a possible charmless component of the XYZ states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Soft-Chemical Synthesis, Structure Evolution, and Insulator-to-Metal Transition in Pyrochlore-like λ-RhO 2

λ-RhO 2 , a prototype 4d transition metal oxide, has been prepared by the oxidative delithiation of spinel LiRh 2 O 4 using ceric ammonium nitrate. Average-structure studies of this RhO 2 polytype, including synchrotron powder X-ray diffraction and electron diffraction, indicate the room-temperature structure to be tetragonal, in space group I4 1 /amd, with a first-order structural transition to cubic $Fd\bar{3}m$ at T = 345 K on warming. Synchrotron X-ray pair distribution function analysis and 7 Li solid-state nuclear magnetic resonance measurements suggest that the room-temperature structure displays local Rh-Rh bonding. The formation of these local dimers appears to be associated with a metal-to-insulator transition with a nonmagnetic ground state, as also supported by density functional theory-based electronic structure calculations. In conclusion, this contribution demonstrates the power of soft chemistry to kinetically stabilize a simple binary oxide compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

Sagredo, Francisca↗