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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Unsteady Flow Simulation of High-speed Turbopumps

Computation of high-speed hydrodynamics requires high-fidelity simulation to resolve flow features involving transient flow, cavitation, tip vortex and multiple scales of unsteady fluctuations. One example of this type in aerospace is related to liquid-fueled rocket turbopump. Rocket turbopumps operate under severe conditions at very high rotational speeds typically at thousands of rpm. For example, the Shuttle orbiter low-pressure-fuel-turbopump creates transient flow features associated with reverse flows, tip clearance effects, secondary flows, vortex shedding, junction flows, and cavitation effects. Flow unsteadiness originating from the orbiter Low-Pressure-Fuel-Turbopump (LPFTP) inducer is one of the major contributors to the high frequency cyclic loading that results in high cycle fatigue damage to the flow liners just upstream of the LPFTP. The reverse flow generated at the tip of the inducer blades travels upstream and interacts with the bellows cavity. Simulation procedure for this type high-speed hydrodynamic problems requires a method for quantifying multi-scale and multi-phase flow as well as an efficient high-end computing strategy. The current paper presents a high-fidelity computational procedure for unsteady hydrodynamic problems using a high-speed liquid-fueled rocket turbopump.

Kiris, Cetin C.↗
DOE OSTI2017

Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles

Transition metal oxides such as Co3O4 and NiO are of significant interest as conversion anode materials for lithium-ion batteries (LIBs), due to their remarkably high theoretical capacities and low cost. While many previous experiments have found that the charge/discharge reactions of Co3O4 and NiO can be highly reversible, detailed information about the mechanisms of these reactions, such as the origin of the voltage hysteresis (>1.0 V) between the charge/discharge cycles, is still poorly understood. In this work, we develop and utilize a new computational mechanistic approach that helps elucidate the hysteresis and nonequilibrium reaction pathways associated with these conversion materials. We apply this methodology to investigate a variety of lithiation reaction pathways of Co3O4 and NiO by systematically exploring the energetics of a large number of equilibrium and nonequilibrium LixCo3O4 (0 ≤ x ≤ 8) and LixNiO (0 ≤ x ≤ 2) structural configurations using first-principles calculations. The overall value of the voltages from our nonequilibrium pathway is in much better agreement with experimental lithiation than the calculated equilibrium voltage while the overall value of the latter reasonably agrees with experimental delithiation. Hence, we propose the charge and discharge processes proceed through equilibrium and nonequilibrium reaction paths, respectively, which contribute significantly to the experimentally observed voltage hysteresis in Co3O4 and NiO. Additionally, we find a low-energy, lithiated intermediate phase (Li3Co3O4) with an oxygen framework equal to that of the initial Co3O4 spinel phase. This intermediate phase represents the capacity threshold below which limited volume expansion and better reversibility can be realized and above which reactions lead to structural degradation and huge expansion.

Yao, Zhenpeng↗
DOE OSTI2018

Memristive Ion Channel-Doped Biomembranes as Synaptic Mimics

Solid-state neuromorphic systems based on transistors or memristors have yet to achieve the interconnectivity, performance, and energy efficiency of the brain due to excessive noise, undesirable material properties, and nonbiological switching mechanisms. Here in this work, we demonstrate that an alamethicin-doped, synthetic biomembrane exhibits memristive behavior, emulates key synaptic functions including paired-pulse facilitation and depression, and enables learning and computing. Unlike state-of-the-art devices, our two-terminal, biomolecular memristor features similar structure (biomembrane), switching mechanism (ion channels), and ionic transport modality as biological synapses while operating at considerably lower power. The reversible and volatile voltage-driven insertion of alamethicin peptides into an insulating lipid bilayer creates conductive pathways that exhibit pinched current–voltage hysteresis at potentials above their insertion threshold. Moreover, the synapse-like dynamic properties of the biomolecular memristor allow for simplified learning circuit implementations. Finally, low-power memristive devices based on stimuli-responsive biomolecules represent a major advance toward implementation of full synaptic functionality in neuromorphic hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Target–decoy false discovery rate estimation using Crema

Assigning statistical confidence estimates to discoveries produced by a tandem mass spectrometry proteomics experiment is critical to enabling principled interpretation of the results and assessing the cost/benefit ratio of experimental follow-up. The most common technique for computing such estimates is to use target-decoy competition (TDC), in which observed spectra are searched against a database of real (target) peptides and a database of shuffled or reversed (decoy) peptides. TDC procedures for estimating the false discovery rate (FDR) at a given score threshold have been developed for application at the level of spectra, peptides, or proteins. Although these techniques are relatively straightforward to implement, it is common in the literature to skip over the implementation details or even to make mistakes in how the TDC procedures are applied in practice. Here we present Crema, an open-source Python tool that implements several TDC methods of spectrum-, peptide- and protein-level FDR estimation. Crema is compatible with a variety of existing database search tools and provides a straightforward way to obtain robust FDR estimates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Acceleration and Stabilization of Electron Transfer Products with Improved Quantum Yields upon Cation Binding to a Fused Bis-Zinc Porphyrin-Quinone Donor–Acceptor Conjugate

The role of metal ions in promoting electron transfer processes in biological coenzymes is of great significance not only to understand their mechanistic details but also due to their direct utilization in a number of chemical and biochemical processes. Here, we demonstrate an increased rate of forward electron transfer with improved reaction quantum yield, and an enhanced lifetime of electron transfer products upon cation binding to the acceptor entity in a donor-acceptor conjugate. Selective binding of cations such as Mg 2+ or Sc 3+ to the electron acceptor, quinone, in a fused, bis-zinc porphyrin-quinone donor-acceptor conjugate leads to facile reduction of the quinone making the electron transfer process thermodynamically highly feasible. Furthermore, the binding of metal ions to the electron transfer product, quinone anion, decelerates the reverse electron transfer process due to ion-pairing interactions, resulting in improving both the lifetime and quantum yields of the electron transfer products. Furthermore, systematic studies including spectral, electrochemical, computational, spectroelectrochemical, and transient absorption techniques, coupled with data analysis by Global Target Analysis (GloTarAn), are performed to demonstrate these novel findings that are relevant to further our understanding of electron transfer processes occurring in biological coenzymes and pertinent energy harvesting schemes.

Charge transfer↗
DOE OSTI2020

Ca Cobaltites as Potential Cathode Materials for Rechargeable Ca-Ion Batteries: Theory and Experiment

Rechargeable Ca-based batteries can potentially achieve higher energy capacity than Li-ion batteries. The development of Ca-ion batteries, however, remains in its infancy, especially due to the challenge of finding cathode materials with high reversible capacity. In this work, we investigate properties of Ca cobaltites as Ca-ion intercalation cathodes, by means of density functional theory calculations validated by synthesis and electrochemical measurements. Computationally, we accessed thermodynamic, diffusion properties, energy capacity, and the voltage profiles for four Ca cobaltite compounds of different stoichiometry and Co oxidation states: Ca 3 Co 2 O 6 , CaCo 2 O 4 , Ca 2 Co 2 O 5 , and [Ca 2 CoO 3 ][CoO 2 ] 1.62 . We found good stability and relatively low migration barriers of some Ca cobaltites during cycling with the layered CaCo 2 O 4 having the lowest Ca migration barrier of 0.7 eV and the highest theoretical capacity. To validate our calculations, we synthesized Ca 3 Co 2 O 6 , CaCo 2 O 4 , and [Ca 2 CoO 3 ][CoO 2 ] 1.62 with the Pechini method and, subsequently, to test the electrochemical extraction of Ca.

25 ENERGY STORAGE↗
DOE OSTI2018

Particle-in-cell studies of fast-ion slowing-down rates in cool tenuous magnetized plasma

We report on 3D-3V particle-in-cell simulations of fast-ion energy-loss rates in a cold, weakly-magnetized, weakly-coupled plasma where the electron gyroradius, ρe, is comparable to or less than the Debye length, λ De , and the fast-ion velocity exceeds the electron thermal velocity, a regime in which the electron response may be impeded. These simulations use explicit algorithms, spatially resolve ρ e and λ De , and temporally resolve the electron cyclotron and plasma frequencies. For mono-energetic dilute fast ions with isotropic velocity distributions, these scaling studies of the slowing-down time, τ s , versus fast-ion charge are in agreement with unmagnetized slowing-down theory; with an applied magnetic field, no consistent anisotropy between τs in the cross-field and field-parallel directions could be resolved. Scaling the fast-ion charge is confirmed as a viable way to reduce the required computational time for each simulation. In conclusion, the implications of these slowing down processes are described for one magnetic-confinement fusion concept, the small, advanced-fuel, field-reversed configuration device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Lithiating magneto-ionics in a rechargeable battery

Magneto-ionics, real-time ionic control of magnetism in solid-state materials, promise ultralow-power memory, computing, and ultralow-field sensor technologies. The real-time ion intercalation is also the key state-of-charge feature in rechargeable batteries. Here, we report that the reversible lithiation/delithiation in molecular magneto-ionic material, the cathode in a rechargeable lithium-ion battery, accurately monitors its real-time state of charge through a dynamic tunability of magnetic ordering. The electrochemical and magnetic studies confirm that the structural vacancy and hydrogen-bonding networks enable reversible lithiation and delithiation in the magnetic cathode. Coupling with microwave-excited spin wave at a low frequency (0.35 GHz) and a magnetic field of 100 Oe, we reveal a fast and reliable built-in magneto-ionic sensor monitoring state of charge in rechargeable batteries. The findings shown herein promise an integration of molecular magneto-ionic cathode and rechargeable batteries for real-time monitoring of state of charge.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗
DOE OSTI2025

VAIM-CFF: a variational autoencoder inverse mapper solution to Compton form factor extraction from deeply virtual exclusive reactions

We develop a new methodology for extracting Compton form factors (CFFs) from deeply virtual exclusive reactions such as the unpolarized DVCS cross section using a specialized inverse problem solver, a variational autoencoder inverse mapper (VAIM). The VAIM-CFF framework not only allows us access to a fitted solution set possibly containing multiple solutions in the extraction of all 8 CFFs from a single cross section measurement, but also accesses the lost information contained in the forward mapping from CFFs to cross section. We investigate various assumptions and their effects on the predicted CFFs such as cross section organization, number of extracted CFFs, use of uncertainty quantification technique, and inclusion of prior physics information. We then use dimensionality reduction techniques such as principal component analysis to visualize the missing physics information tracked in the latent space of the VAIM framework. Through re-framing the extraction of CFFs as an inverse problem, we gain access to fundamental properties of the problem not comprehensible in standard fitting methodologies: exploring the limits of the information encoded in deeply virtual exclusive experiments.

Accelerator Physics↗
DOE OSTI2021

Challenges in Firmware Re-Hosting, Emulation, and Analysis

System emulation and firmware re-hosting have become popular techniques to answer various security and performance related questions, such as determining whether a firmware contain security vulnerabilities or meet timing requirements when run on a specific hardware platform. While this motivation for emulation and binary analysis has previously been explored and reported, starting to either work or research in the field is difficult. To this end, we provide a comprehensive guide for the practitioner or system emulation researcher. Here, we layout common challenges faced during firmware re-hosting, explaining successive steps and surveying common tools used to overcome these challenges. We provide classification techniques on five different axes, including emulator methods, system type, fidelity, emulator purpose, and control. These classifications and comparison criteria enable the practitioner to determine the appropriate tool for emulation. We use our classifications to categorize popular works in the field and present 28 common challenges faced when creating, emulating, and analyzing a system from obtaining firmwares to post emulation analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

revengc: An R package to Reverse Engineer Summarized Data

Decoupled (e.g. separate averages) and censored (e.g. > 100 species) variables are continually reported by many well-established organizations, such as the World Health Organization (WHO), Centers for Disease Control and Prevention (CDC), and World Bank. The challenge therefore is to infer what the original data could have been given summarized information. We present an R package that reverse engineers censored and/or decoupled data with two main functions. The cnbinom.pars() function estimates the average and dispersion parameter of a censored univariate frequency table. The rec() function reverse engineers summarized data into an uncensored bivariate table of probabilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

High-performance compression of astronomical images

Astronomical images have some rather unusual characteristics that make many existing image compression techniques either ineffective or inapplicable. A typical image consists of a nearly flat background sprinkled with point sources and occasional extended sources. The images are often noisy, so that lossless compression does not work very well; furthermore, the images are usually subjected to stringent quantitative analysis, so any lossy compression method must be proven not to discard useful information, but must instead discard only the noise. Finally, the images can be extremely large. For example, the Space Telescope Science Institute has digitized photographic plates covering the entire sky, generating 1500 images each having 14000 x 14000 16-bit pixels. Several astronomical groups are now constructing cameras with mosaics of large CCD's (each 2048 x 2048 or larger); these instruments will be used in projects that generate data at a rate exceeding 100 MBytes every 5 minutes for many years. An effective technique for image compression may be based on the H-transform (Fritze et al. 1977). The method that we have developed can be used for either lossless or lossy compression. The digitized sky survey images can be compressed by at least a factor of 10 with no noticeable losses in the astrometric and photometric properties of the compressed images. The method has been designed to be computationally efficient: compression or decompression of a 512 x 512 image requires only 4 seconds on a Sun SPARCstation 1. The algorithm uses only integer arithmetic, so it is completely reversible in its lossless mode, and it could easily be implemented in hardware for space applications.

White, Richard L.↗
NASA NTRS1995

Experience with k-epsilon turbulence models for heat transfer computations in rotating

This viewgraph presentation discusses geometry and flow configuration, effect of y+ on heat transfer computations, standard and extended k-epsilon turbulence model results with wall function, low-Re model results (the Lam-Bremhorst model without wall function), a criterion for flow reversal in a radially rotating square duct, and a summary.

Tekriwal, Prabbat↗
NASA NTRS1996

GRASP/Ada 95: Reverse Engineering Tools for Ada

The GRASP/Ada project (Graphical Representations of Algorithms, Structures, and Processes for Ada) has successfully created and prototyped an algorithmic level graphical representation for Ada software, the Control Structure Diagram (CSD), and a new visualization for a fine-grained complexity metric called the Complexity Profile Graph (CPG). By synchronizing the CSD and the CPG, the CSD view of control structure, nesting, and source code is directly linked to the corresponding visualization of statement level complexity in the CPG. GRASP has been integrated with GNAT, the GNU Ada 95 Translator to provide a comprehensive graphical user interface and development environment for Ada 95. The user may view, edit, print, and compile source code as a CSD with no discernible addition to storage or computational overhead. The primary impetus for creation of the CSD was to improve the comprehension efficiency of Ada software and, as a result, improve reliability and reduce costs. The emphasis has been on the automatic generation of the CSD from Ada 95 source code to support reverse engineering and maintenance. The CSD has the potential to replace traditional prettyprinted Ada source code. The current update has focused on the design and implementation of a new Motif compliant user interface, and a new CSD generator consisting of a tagger and renderer. The Complexity Profile Graph (CPG) is based on a set of functions that describes the context, content, and the scaling for complexity on a statement by statement basis. When combined graphicafly, the result is a composite profile of complexity for the program unit. Ongoing research includes the development and refinement of the associated functions, and the development of the CPG generator prototype. The current Version 5.0 prototype provides the capability for the user to generate CSDs and CPGs from Ada 95 source code in a reverse engineering as well as forward engineering mode with a level of flexibility suitable for practical application. This report provides an overview of the GRASP/Ada project with an emphasis on the current update.

Cross, James H., II↗
DOE OSTI2026

Carbon doping in GeTe drives differences in local structure and properties

Advances in low-power, energy-efficient information storage and computing require understanding and controlling the atomic and nanoscale structures of functional materials, such as phase-change materials. Phase-change memory technology enables nonvolatile, low-power memory in devices by storing information through reversible changes in a phase-change material's atomic structure (i.e., transformations between amorphous and crystalline phases) that have corresponding changes in properties, including electronic resistivity and optical reflectivity. Here, we apply complementary X-ray absorption spectroscopy and X-ray pair distribution function analyses to experimentally identify the local- and medium-range atomic structure differences of GeTe and C-doped GeTe thin films. Upon controlled heating, composition- and temperature-dependent atomic structure evolution in GeTe and C-doped GeTe films shows differences in bonding behavior and local structure that directly influence crystallization onset temperature. We find that the introduction of C interrupts Ge–Ge bonds in amorphous GeTe, altering the as-deposited structure to be more similar to the distorted rocksalt structure of crystalline α–GeTe. The change alters the response of the amorphous atomic structure to heating and also lowers the crystallization onset temperature, from 230 °C in GeTe to 220 °C in the C-doped film. The combined insights from both X-ray techniques provide understanding of structural transformations that enables the development and optimization of next-generation memory and computing materials.

36 MATERIALS SCIENCE↗