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Results for “Reversible computation”

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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spin Dynamics of SCRPs in ZnO Quantum Dot–Organic Molecule Conjugates Studied with Pulsed EPR

Photogenerated spin-correlated radical pairs (SCRPs) are emerging as promising new candidates for Quantum Information Science applications, where they act as electron spin qubit pairs (SQPs). Historically, these pairs have been mostly investigated in natural photosynthesis and in molecular organic donor–(linker)–acceptor systems. Recently, we have shown that these spin pairs can also be observed by time-resolved electron-paramagnetic resonance (EPR) spectroscopy in hybrid inorganic–organic conjugates. The current study builds on recent work (ACS Nano, 2025, 19, 12194–12207), in which we systematically prepared hybrid inorganic–organic molecule systems with tunable geometries that can host SCRPs/SQPs. Here, we demonstrate using pulsed EPR spectroscopy that we can generate, study, and manipulate the spins in these photogenerated SCRPs hosted on highly tailorable inorganic–organic hybrid systems. Microwave pulse-based spin manipulation is the first step toward developing quantum computing and quantum sensing applications with these promising spin-based qubit materials, which can be reversibly photogenerated in highly spin-polarized states at moderate temperatures. An attractive feature of this new class of hybrid materials is that the g-factor of the unpaired electron spin in the ZnO QD (as part of the SCRP/SQP) can be adjusted using the quantum size effect in these QDs, which allows for the selective addressability of each spin in the SCRP using microwave pulses. Additionally, we also observed a difference between the g-values of the unpaired electron in the ZnO QD in the transient SCRP state and stable photoreduced state. We hypothesize that the unpaired electron in the SCRP is delocalized as a band-like conduction electron, while in the stable photoreduced state, the electron is delocalized in a shallow electron trap state.

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

3D Nanomagnetism in Low Density Interconnected Nanowire Networks

Free-standing, interconnected metallic nanowire networks with densities as low as 40 mg/cm 3 have been achieved over centimeter-scale areas, using electrodeposition into polycarbonate membranes that have been ion-tracked at multiple angles. Networks of interconnected magnetic nanowires further provide an exciting platform to explore 3-dimensional nanomagnetism, where their structure, topology, and frustration may be used as additional degrees of freedom to tailor the materials properties. New magnetization reversal mechanisms in cobalt networks are captured by the first-order reversal curve method, which demonstrate the evolution from strong demagnetizing dipolar interactions to intersection-mediated domain wall pinning and propagation, and eventually to shape-anisotropy dominated magnetization reversal. These findings open up new possibilities for 3-dimensional integrated magnetic devices for memory, complex computation, and neuromorphics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Study of wrap mode impact on Pseudomonas aeruginosa motion in the chemotactic field of fungi

An agent-based discrete computational model biologically calibrated to Pseudomonas aeruginosa migration is used to explore the impacts of bacterial reversals and wrap mode on the efficiency of motion in different environments, both with and without chemotaxis. It is first shown that wrap mode increases the exploration of continuous multimodal chemotactic profiles such as those produced by biologically relevant fungal networks. For cells undergoing a run-reverse pattern, it is shown that the bacteria are likely to remain at the first local chemoattractant maximal production site on a hypha they find. However, with wrap mode, the bacteria can more easily escape these local sites to further explore their neighboring environment along the fungi, suggesting that wrap mode may be beneficial for migration along the fungi in liquid. In a different set of simulations of bacterial motion close to an isolated chemotactic source, wrap mode is shown to increase the ability of a bacterium to reorient toward the source while reducing the overall motion required for similar chemotactic efficiency as a run-reverse strategy, suggesting a potential metabolic benefit. In contrast, model simulations show that wrap mode can increase the rate of dispersal of P. aeruginosa in a nonchemotactic environment.

Hansen, Austin [University of California, Riversid↗
DOE OSTI2022

Role of ripples in altering the electronic and chemical properties of graphene

Ripples of graphene are known to manipulate electronic and hydrogenation properties of graphitic materials. More detailed work is needed to elucidate the structure–property relationship of these systems. In this work, the density functional theory is used to compute the energy and electronic structure of the graphene models with respect to variable curvatures and hydrogen adsorption sites. The magnitude of finite bandgap opening depends on the orientation of ripples, and the hydrogen adsorption energy depends on the local curvature of graphene. An adsorbed hydrogen alters the local curvature, resulting in relatively weakened adsorption on the neighboring three sites, which gives a rationale to experimentally observed dynamic equilibrium stoichiometry (H:C = 1:4) of hydrogenated graphene. The surface diffusion transition state energy of adsorbed hydrogen is computed, which indicates that the Eley–Rideal surface recombination mechanism may be important to establish the dynamic equilibrium, instead of the commonly assumed Langmuir–Hinshelwood mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Modern methodology of designing target reliability into rotating mechanical components

Experimentally determined distributional cycles-to-failure versus maximum alternating nominal strength (S-N) diagrams, and distributional mean nominal strength versus maximum alternating nominal strength (Goodman) diagrams are presented. These distributional S-N and Goodman diagrams are for AISI 4340 steel, R sub c 35/40 hardness, round, cylindrical specimens 0.735 in. in diameter and 6 in. long with a circumferential groove 0.145 in. radius for a theoretical stress concentration = 1.42 and 0.034 in. radius for a stress concentration = 2.34. The specimens are subjected to reversed bending and steady torque in specially built, three complex-fatigue research machines. Based on these results, the effects on the distributional S-N and Goodman diagrams and on service life of superimposing steady torque on reversed bending are established, as well as the effect of various stress concentrations. In addition a computer program for determining the three-parameter Weibull distribution representing the cycles-to-failure data, and two methods for calculating the reliability of components subjected to cumulative fatigue loads are given.

Kececioglu, D. B.↗
NASA NTRS1977

Investigations related to the inviscid-viscous interaction in transonic flows about finite 3-D wings

Inviscid small-disturbance theory has been shown to predict three-dimensional transonic flows about finite wings reasonably well as long as viscous effects are negligible. In order to include these effects, the inviscid small-disturbance solution of Bailey and Ballhaus (1975) has been combined with a finite-difference solution for Prandtl's boundary-layer equations. This solution employs the conditionally stable Krause (1968) scheme, implicit in the direction normal to the wall, to cope with the domain-of-dependence problem that arises for reverse cross flow. To be consistent with the inviscid-flow solution, the boundary layer is computed in the representative wing planform plane which is transformed into rectangular shape in the computational domain. The flow has been assumed turbulent, and a scalar eddy-viscosity model is adopted. The interaction between inviscid and viscous flow is modeled with the help of the displacement surface which is added to the geometric wing shape. Sample distributions of displacement thickness for swept wings are presented for weak and strong interaction cases.

Kordulla, W.↗
NASA NTRS1981

Prediction of boundary-layer characteristics of an oscillating airfoil

The evolution of unsteady boundary layers on oscillating airfoils is investigated by solving the governing equations by the Characteristic Box scheme. The difficulties associated with computing the first profile on a given time line, and the velocity profiles with partial flow reversal are solved. A sample calculation is performed for an external velocity distribution typical of those found near the leading edge of thin airfoils. The viability of the calculation procedure is demonstrated.

Cebeci, T.↗
NASA NTRS1981

Photospheric subrotations, differential rotation and zonal wind bands - A reverse pirouette

It is noted that on the sun the core is assumed to be rotating with a period of about 12 days while the overlying 'mantle' convection zone has a solid body component of about 27 days. It is proposed that this phenomenon could simply be understood as a 'reverse pirouette'. It is noted that while previously proposed models provide solutions of valid equations and computer analyses, they lack a simple physical picture to explain the phenomenon. In the model proposed here, the solar oblateness is conventionally providing added heat input at the poles. The result is the large scale transport of material toward the equator, causing subrotation. The model is thus seen as facilitating an understanding of the formation of a slowly rotating convection zone above the more rapidly rotating core. The latitudinal photospheric differential rotation is interpreted as a 'second order' effect associated with the horizontal transport of momentum.

Schatten, K. H.↗
NASA NTRS1981

Prediction of boundary-layer characteristics of an oscillating airfoil

The evolution of unsteady boundary layers on oscillating airfoils is investigated by solving the governing equations by the Characteristic Box scheme. The difficulties associated with computing the first profile on a given time line, and the velocity profiles with partial flow reversal are solved. A sample calculation is performed for an external velocity distribution typical of those found near the leading edge of thin airfoils. The viability of the calculation procedure is demonstrated. Previously announced in STAR as N81-28391

Cebeci, T.↗
NASA NTRS1984

Topics in the optimization of millimeter-wave mixers

This report is in three parts: 1. In the first part a user-oriented computer program for the analysis of single-ended Schottky diode mixers is described. The program is used to compute the performance of a 140-220 GHz mixer and excellent agreement with measurements at 150 and 180 GHz is obtained. A sensitivity analysis indicates the importance of various diode and mount characteristics on the mixer performance. 2. The second part of this report describes a computer program for the analysis of varactor diode multipliers. The diode may operate in either the reverse biased varactor mode or with substantial forward current flow where the conversion mechanism is predominantly resistive. In addition, a design for a varactor diode doubler, tunable over an output frequency range of 150-220 GHz, is given. The doubler has 10-20% conversion efficiency with an instantaneous bandwidth of 3%. 3. The third section of this report contains a description and analysis of i new H-plane rectangular waveguide transformer. The transformer can be made luckily and easily in split-block waveguide using a standard slitting saw. It is particularly suited for use in the millimeter-wave band, replacing conventional electroformed stepped transformers. A theoretical analysis of the transformer is given, and good agreement is obtained with measurements made at X-band. Design curves are included for transitions which have a VSWR <1.2 over a full waveguide band when the impedance ratio is as high as 4 to 1.

Millimeter-wave↗
NASA NTRS2003

The Role of Wave Cyclones in Transporting Boundary Layer Air to the Free Troposphere During the Spring 2001 NASA / TRACE-P Experiment

Transport of boundary layer air to the free troposphere by cyclones during NASA's Transport and Chemical Evolution over the Pacific (TRACE-P) experiment is investigated. Airstreams responsible for boundary layer venting are diagnosed using results from a high-resolution meteorological model (MM5) together with in situ and remotely sensed chemical data. Hourly wind data from the MM5 are used to calculate three-dimensional grids of backward air trajectories. A reverse domain filling (RDF) technique then is employed to examine the characteristics of airstreams over the computational domain, and to isolate airstreams ascending from the boundary layer to the free troposphere during the previous 36 hours. Two cases are examined in detail. Results show that airstreams responsible for venting the boundary layer differ considerably from those described by classic conceptual models and in the recent literature. In addition, airstreams sampled by the TRACE-P aircraft are found to exhibit large variability in chemical concentrations. This variability is due to differences in the boundary layer histories of individual airstreams with respect to anthropogenic sources over continental Asia and Japan. Complex interactions between successive wave cyclones also are found to be important in determining the chemical composition of the airstreams. Particularly important is the process of post-cold frontal boundary layer air being rapidly transported offshore and recirculated into ascending airstreams of upstream cyclones.

Fuelberg, Henry E.↗
NASA NTRS2001

General Multimechanism Reversible-Irreversible Time-Dependent Constitutive Deformation Model Being Developed

Since most advanced material systems (for example metallic-, polymer-, and ceramic-based systems) being currently researched and evaluated are for high-temperature airframe and propulsion system applications, the required constitutive models must account for both reversible and irreversible time-dependent deformations. Furthermore, since an integral part of continuum-based computational methodologies (be they microscale- or macroscale-based) is an accurate and computationally efficient constitutive model to describe the deformation behavior of the materials of interest, extensive research efforts have been made over the years on the phenomenological representations of constitutive material behavior in the inelastic analysis of structures. From a more recent and comprehensive perspective, the NASA Glenn Research Center in conjunction with the University of Akron has emphasized concurrently addressing three important and related areas: that is, 1) Mathematical formulation; 2) Algorithmic developments for updating (integrating) the external (e.g., stress) and internal state variables; 3) Parameter estimation for characterizing the model. This concurrent perspective to constitutive modeling has enabled the overcoming of the two major obstacles to fully utilizing these sophisticated time-dependent (hereditary) constitutive models in practical engineering analysis. These obstacles are: 1) Lack of efficient and robust integration algorithms; 2) Difficulties associated with characterizing the large number of required material parameters, particularly when many of these parameters lack obvious or direct physical interpretations.

Saleeb, A. F.↗
DOE OSTI2018

Computational Studies of Electrode Materials in Sodium-Ion Batteries

Sodium-ion batteries have gained extensive interest as a promising solution for large-scale electrochemical energy storage, owing to their low cost, materials abundance, good reversibility, and decent energy density. For sodium-ion batteries to achieve comparable performance to current lithium-ion batteries, significant improvements are still required in cathode, anode, and electrolyte materials. Understanding the functioning and degradation mechanisms of the materials is essential. Computational techniques have been widely applied in tandem with experimental investigations to provide crucial fundamental insights into electrode materials and to facilitate the development of materials for sodium-ion batteries. In this research, the authors review computational studies on electrode materials in sodium-ion batteries. The authors summarize the current state-of-the-art computational techniques and their applications in investigating the structure, ordering, diffusion, and phase transformation in cathode and anode materials for sodium-ion batteries. The unique capability and the obtained knowledge of computational studies as well as the perspectives for sodium-ion battery materials are discussed in this review.

25 ENERGY STORAGE↗
DOE OSTI2018

Effective-field theory for one-dimensional nonrelativistic particles with contact interaction

We consider a field theory that describes interacting nonrelativistic particles of two types, which map to each other under time reversal, with point-like interaction. We identify a new type of interaction which depends on the relative velocity between the particles. We compute the renormalization group running of the coupling constants and find a fixed point and a fixed line. We show that the scattering amplitudes can be expressed in terms of three parameters. The result matches with a quantum mechanical analysis and represents the most general point-like interaction consistent with unitarity and time reversal invariance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal

Reversibly adjusting the active structures of supported metal catalysts in response to dynamic working conditions has long been pursued. Here we report the reaction-environment-modulated transformations of subnanometre-sized Pd on CeO 2 for efficient methane removal, leveraging the reaction environments at different stages of automotive exhaust aftertreatment. During the cold start of vehicles, inactive Pd 1 single atoms are readily transformed into PdO $x$ subnanometre clusters by CO even at room temperature with excess O 2 , resulting in boosted low-temperature CH 4 oxidation. At elevated temperatures, dispersion of PdO $x$ cluster into Pd 1 against metal sintering renders outstanding hydrothermal stability to the catalyst, to be activated during the next vehicle start. Combined experimental and computational studies elucidate the dynamically evolved Pd speciation on CeO 2 at an atomic level. In conclusion, modulating the reversible nature of supported metals helps overcome the long-existing trade-off between low-temperature activity and high-temperature stability, also providing a new paradigm for designing intelligent catalysts that brings single-atom/cluster catalysts closer to real applications.

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

De novo design of pH-responsive self-assembling helical protein filaments

Abstract Biological evolution has led to precise and dynamic nanostructures that reconfigure in response to pH and other environmental conditions. However, designing micrometre-scale protein nanostructures that are environmentally responsive remains a challenge. Here we describe the de novo design of pH-responsive protein filaments built from subunits containing six or nine buried histidine residues that assemble into micrometre-scale, well-ordered fibres at neutral pH. The cryogenic electron microscopy structure of an optimized design is nearly identical to the computational design model for both the subunit internal geometry and the subunit packing into the fibre. Electron, fluorescent and atomic force microscopy characterization reveal a sharp and reversible transition from assembled to disassembled fibres over 0.3 pH units, and rapid fibre disassembly in less than 1 s following a drop in pH. The midpoint of the transition can be tuned by modulating buried histidine-containing hydrogen bond networks. Computational protein design thus provides a route to creating unbound nanomaterials that rapidly respond to small pH changes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1977

Standardization of computational experiments in unsteady turbulent boundary-layer flow

Numerical experiments are proposed as standard cases to be computed by all who plan to analyze unsteady turbulent boundary layer behavior. In this way, differences between the results obtained by various methods can be compared in a completely defined environment. The test cases range in difficulty from time relaxation study of the steady flow on a flat plate to the analysis of unsteady reversed flow. Initial and boundary conditions are fully defined for each case and representative outputs are presented. It is recommended that tabulated samples of computations of these test cases be published in a compendium of results.

Carr, L. W.↗