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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Discovery of Anion Insertion Electrochemistry in Layered Hydroxide Nanomaterials

Electrode materials which undergo anion insertion are a void in the materials innovation landscape and a missing link to energy efficient electrochemical desalination. In recent years layered hydroxides (LHs) have been studied for a range of electrochemical applications, but to date have not been considered as electrode materials for anion insertion electrochemistry. Here, we show reversible anion insertion in a LH for the first time using Co and Co-V layer hydroxides. By pairing in situ synchrotron and quartz crystal microbalance measurements with a computational unified electrochemical band-diagram description, we reveal a previously undescribed anion-insertion mechanism occurring in Co and Co-V LHs. This proof of concept study demonstrates reversible electrochemical anion insertion in LHs without significant material optimization. These results coupled with our foundational understanding of anion insertion electrochemistry establishes LHs as a materials platform for anion insertion electrochemistry with the potential for future application to electrochemical desalination.

Science & Technology - Other Topics↗
DOE OSTI2018

Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely on prior knowledge of transition states or reactive pathways and thus can provide mechanistic insight into ultrafast relaxation processes in addition to their associated rates. In particular, we formulate a quantum path ensemble using the stochastic realizations of an unravelled quantum master equation, which results in trajectories that can be conditioned on starting and ending in particular quantum states. Because the dynamics rigorously obeys detailed balance, rate constants can be evaluated from reversible work calculations in this conditioned ensemble, allowing for branching ratios and yields to be computed in an unbiased manner. We illustrate the utility of this method with three examples: energy transfer in a donor-bridge-acceptor model, and models of photo-induced proton-coupled electron transfer and thermally activated electron transfer. These examples demonstrate the efficacy of path ensemble methods and pave the way for their use in studying complex reactive quantum dynamics.

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

High-temperature Majorana fermions in magnet-superconductor hybrid systems

Magnet-superconductor hybrid (MSH) structures represent one of the most promising platforms to realize, control, and manipulate Majorana modes using scanning tunneling methods. By depositing either chains or islands of magnetic atoms on the surface of a conventional, elemental superconductor such as Pb or Re, topological superconducting phases can emerge. They feature either localized Majorana bound states at the chain ends or dispersing chiral Majorana modes at the island's boundary. However, some of these experiments have not reached the spectral resolution to clearly distinguish between topological Majorana and trivial Shiba states due to very small superconducting gap sizes and experiments performed at sub-Kelvin temperatures. Here we consider superconducting substrates with unconventional spin-singlet pairing, including high-temperature d -wave and extended s -wave superconductors. We derive topological phase diagrams and compute edge states for cylinder and island geometries and discuss their properties. Several time-reversal invariant topological superconducting phases of the Zhang-Kane-Mele type are found and discussed. Addiotnally, we review one-dimensional MSH structures and show that parameters to realize topologically nontrivial magnetic chains embedded into a larger, two-dimensional substrate differ from the purely one-dimensional case. Quite generally we find that unconventional superconducting substrates work as well as the conventional s -wave substrates to realize topological phases. In particular, iron-based pnictide and chalcogenide superconductors are the most promising class of substrates for future high-temperature MSH systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hydrogen Adsorbents with High Volumetric Density: New Materials and System Projections

A high-capacity, low-cost method for storing hydrogen remains one of the primary barriers to the widespread commercialization of fuel cell vehicles. Storage via adsorption is a promising approach due to its fast kinetics, reversibility, and high gravimetric densities. An unfortunate characteristic of adsorptive storage is that high gravimetric densities typically come at the expense of volumetric density (total basis). The goal of this project is to demonstrate best-in-class adsorbents based on metal-organic frameworks (MOFs) that achieve high volumetric and gravimetric H 2 densities simultaneously, while maintaining reversibility and fast kinetics. This is accomplished using a combination ion of high-throughput computational screening and experimental synthesis and characterization. The performance of the most promising materials are projected to the system level by parameterizing system models developed by the Hydrogen Storage Engineering Center of Excellence (HSECoE).

08 HYDROGEN↗
NASA NTRS1975

Pioneer 9 and OGO 5 observations of an interplanetary multiple shock ensemble on February 2, 1969

A multiple shock system was observed upstream (0.13 AU) of the earth by Pioneer 9 on February 2, 1969. The same system was observed at earth by Ogo 5 and was reported separately in the literature. This paper compares the two sets of observations in still further detail. Both magnetic-field and plasma data are used in a least-squares best-fit method to compute the characteristics of the fast forward shock wave (Pioneer 9 only) and two fast reverse shock waves. Nearly all major features (shock, piston, and tangential discontinuity) retained their characteristics during the transit of the shock ensemble from Pioneer 9 to Ogo 5. The genesis of the ensemble is believed to be due to a complex stream-stream interaction. A substantial density increase (including a large rise of alpha/proton abundance) at Ogo 5, but unobserved at Pioneer 9, is explained by a sudden meridional shift to a flow from below the ecliptic plane while the streams were en route to earth. This study demonstrates a spatial and temporal plasma inhomogeneity which is superimposed on the persistent major features.

Dryer, M.↗
NASA NTRS1976

Cyclic structural analysis of air-cooled gas turbine blades and vanes

The creep fatigue behavior of a fully impingement cooled blade for four cyclic cases was analyzed by using the Elas 55, finite element, nonlinear structural computer program. Expected cyclic lives were calculated by using the method of strainrange partitioning for reversed inelastic strains and time fractions for ratcheted tensile creep strains. Strainrange partitioning was also applied to previous results from a one dimensional cyclic analysis of a film impingement cooled vane. The analyses indicated that strainrange partitioning is more applicable to a constrained airfoil such as the film impingement cooled vane than to the relatively unconstrained fully impingement cooled airfoil.

Kaufman, A.↗
NASA NTRS1976

Cyclic structural analyses of air-cooled gas turbine blades and vanes

The creep-fatigue behavior of a fully impingement-cooled blade for four cyclic cases was analyzed by using the Elas 55, finite-element, nonlinear structural computer program. Expected cyclic lives were calculated by using the method of Strainrange Partitioning for reversed inelastic strains and time fractions for ratcheted tensile creep strains. Strainrange Partitioning was also applied to previous results from a one-dimensional cyclic analysis of a film-impingement-cooled vane. The analyses indicated that Strainrange Partitioning is more applicable to a constrained airfoil such as the film-impingement-cooled vane than to the relatively unconstrained fully impingement-cooled airfoil.

Kaufman, A.↗
DOE OSTI2014

TU-A-9A-03: Development and Verification of a Forward Model That Assists in Iterative Post-Processing Algorithms Used to Reduce Blur in Compton Backscatter Imaging Systems

Purpose: In Compton Backscatter Imaging (CBI), the source and detector reside on the same side of the patient. We previously demonstrated the applicability of CBI systems for medical purposes using an industrial system. To assist in post-processing images from a CBI system, a forward model based on radiation absorption and scatter principles has been developed. Methods: The forward model was developed in C++ using raytracing to track particles. The algorithm accepts phantoms of any size and resolution to calculate the fraction of incident photons scattered back to the detector, and can perform these calculations for any detector geometry and source specification. To validate the model, results were compared to MCNP-X, which is a Monte Carlo based simulation software, for various combinations of source specifications, detector geometries, and phantom compositions. Results: The model verified that the backscatter signal to the detector was based on three interaction probabilities: a) attenuation of photons going into the phantom, b) Compton scatter of photons toward the detector, and c) attenuation of photons coming out of the phantom. The results from the MCNP-X simulations and the forward model varied from 1 to 5%. This difference was less than 1% for energies higher than 30 keV, but was up to 4% for lower energies. At 50 keV, the difference was less than 1% for multiple detector widths and for both homogeneous and heterogeneous phantoms. Conclusion: As part of the optimization of a medical CBI system, an efficient and accurate forward model was constructed in C++ to estimate the output of CBI system. The model characterized individual components contributing to CBI output and increased computational efficiency over Monte Carlo simulations. It is now used in the development of novel post-processing algorithms that reduce image blur by reversing undesired contribution from outside the region of interest.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Improvement of dose distribution in breast radiotherapy using a reversible transverse magnetic field Linac-MR unit

Purpose: To investigate the improvement in dose distribution in tangential breast radiotherapy using a reversible transverse magnetic field that maintains the same direction of Lorentz force between two fields. The investigation has a potential application in future Linac-MR units. Methods: Computed tomography images of four patients and magnetic fields of 0.25–1.5 Tesla (T) were used for Monte Carlo simulation. Two patients had intact breast while the other two had mastectomy. Simulations of planning and chest wall irradiation were similar to the actual clinical process. The direction of superior-inferior magnetic field for the medial treatment beam was reversed for the lateral beam. Results: For the ipsilateral lung and heart mean doses were reduced by a mean (range) of 45.8% (27.6%–58.6%) and 26.0% (20.2%–38.9%), respectively, depending on various treatment plan setups. The mean V{sub 20} for ipsilateral lung was reduced by 55.0% (43.6%–77.3%). In addition acceptable results were shown after simulation of 0.25 T magnetic field demonstrated in dose-volume reductions of the heart, ipsilateral lung, and noninvolved skin. Conclusions: Applying a reversible magnetic field during breast radiotherapy, not only reduces the dose to the lung and heart but also produces a sharp drop dose volume histogram for planning target volume, because of bending of the path of secondary charged particles toward the chest wall by the Lorentz force. The simulations have shown that use of the magnetic field at 1.5 T is not feasible for clinical applications due to the increase of ipsilateral chest wall skin dose in comparison to the conventional planning while 0.25 T is suitable for all patients due to dose reduction to the chest wall skin.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1951

Calculation of the lateral control of swept and unswept flexible wings of arbitrary stiffness

A method similar to that of NACA rep. 1000 is presented for calculating the effectiveness and the reversal speed of lateral-control devices on swept and unswept wings of arbitrary stiffness. Provision is made for using either stiffness curves and root-rotation constants or structural influence coefficients in the analysis. Computing forms and an illustrative example are included to facilitate calculations by means of the method. The effectiveness of conventional aileron configurations and the margin against aileron reversal are shown to be relatively low for swept wings at all speeds and for all wing plan forms at supersonic speeds.

Diederich, Franklin W↗
DOE OSTI2013

Novel Visual and Analytical Methods in Repurposing Legacy Scientific Code - A Case Study

Scientific computing is dominated by team-authored legacy code that has evolved over decades with the purpose of capturing the evolving understanding of a scientific discipline. Accumulated deprecated code, various optimization techniques, and evolving algorithms lead to convoluted source code that is impractical to reverse engineer using mainstream methods. This prevents codes from being truly repeatable or understandable, which are two of the most essential needs in scientific computing. We refactored a long-standing implementation of a common biosequence alignment algorithm in an effort to reproduce its salient behaviors in usable form. Because of the sheer size and complexity of this code base, we developed custom tools to visualize and manipulate the source code behavior under a variety of conditions. We present a case study of extracting and refactoring the algorithmic core and a novel process of discovery/prototyping/testing using a combination of openly available and custom-built tools. The result is a reduction in code size of over 2 orders of magnitude while reconstructing the key protein alignment function in BLAST

bioinformatics, scientific computing↗
NASA NTRS2001

A Linear Bicharacteristic FDTD Method

The linear bicharacteristic scheme (LBS) was originally developed to improve unsteady solutions in computational acoustics and aeroacoustics [1]-[7]. It is a classical leapfrog algorithm, but is combined with upwind bias in the spatial derivatives. This approach preserves the time-reversibility of the leapfrog algorithm, which results in no dissipation, and it permits more flexibility by the ability to adopt a characteristic based method. The use of characteristic variables allows the LBS to treat the outer computational boundaries naturally using the exact compatibility equations. The LBS offers a central storage approach with lower dispersion than the Yee algorithm, plus it generalizes much easier to nonuniform grids. It has previously been applied to two and three-dimensional freespace electromagnetic propagation and scattering problems [3], [6], [7]. This paper extends the LBS to model lossy dielectric and magnetic materials. Results are presented for several one-dimensional model problems, and the FDTD algorithm is chosen as a convenient reference for comparison.

Beggs, John H.↗
DOE OSTI2017

Understanding and Controlling Anionic Electrochemical Activity in High-Capacity Oxides for Next Generation Li-Ion Batteries

Rechargeable Li-ion batteries with higher energy density are in urgent demand to address the global challenge of energy storage. In comparison with anode materials, the relatively low capacity of cathode oxides, which exhibit classical cationic redox activity, has become one of the major bottlenecks to reach higher energy density. Recently, anionic activity, such as oxygen redox reaction, has been discovered in the electrochemical processes, providing extra reversible capacity for certain transition-metal oxides. Consequently, a more complete understanding and precise controlling on anionic electrochemical activity in these high-capacity oxides have become a flourishing, yet challenging subject. Here, this perspective highlights (1) key features of the anionic electrochemical activities; (2) computational and experimental tools to characterize and quantify the anionic activity; and (3) design principles that correlate the chemical and structural compositions with high reversible capacity to accelerate the discovery of novel cathode oxides for next generation Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Data Structure and Parallel Decomposition Considerations on a Fibonacci Grid

The Fibonacci grid, proposed by Swinbank and Purser (see companion abstract), provides attractive properties for global numerical atmospheric prediction by offering an optimally homogeneous, geometrically regular, and approximately isotropic discretization, with only the polar regions requiring special numerical treatment. It is a mathematical idealization, applied to the sphere, of the multi-spiral patterns often found in botanical structures, such as in pine cones and sunflower heads. Computationally, it is natural to organize the domain, into zones, in each of which the same pair, or triple, of "Fibonacci spirals" dominate. But the further subdivision of such zones into "tiles" of a shape and size suitable for distribution to the processors of a massively parallel computer requires very careful consideration if the subsequent spatial computations along the respective spirals, especially those computations (such as compact differencing schemes) that involve recursion, can be implemented in an efficient "load-balanced "manner without requiring excessive amounts of inter-processor communications. In this paper we show how certain "number theoretic" properties of the Fibonacci sequence (whose numbers prescribe the multiplicity of successive spirals) may be exploited in the decomposition of grid zones into tidy arrangements of triangular grid tiles, each tile possessing one side approximately parallel to the constant-latitude zone boundary. We also describe how the spatially recursive processes may be decomposed across such a tiling, and the directionality of the recursions reversed on alternate grid lines, to ensure a very high degree of load balancing throughout the execution of the computations required for one time step of a global model.

Michalakes, John↗
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↗