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Results for “reversible computing”

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 271 records · Page 15

All sources NASA NTRS DOE OSTI

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

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 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.↗

DOE OSTI2025

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4 IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study.

Tkachenko, Nikolay V↗

DOE OSTI2025

Graph-based Reversible Evaluation and Tangents Library

GRETL is a C++ library for evaluation, re-evaluation and algorithmic differentiation of functional operations on an arbitrary computational graph with limited memory usage. Similar to popular machine learning frameworks in Python, like PyTorch and JAX, it tracks and stores both operations and output data as functions are evaluated. Once this composition of functions is built up, the entire chain of operations can be back propagated to compute sensitivities of the final result with respect to any number of inputs. In contrast to most machine learning applications, memory usage becomes the bottleneck for back propagation in many physics applications, especially for time-dependent PDEs. Dynamic check pointing becomes essential. An important distinguishing feature of GRETL is its ability to limit the maximum memory usage by automatically dynamic checkpointing the data output for each graph operation (see Wang, Moin, Iaccarino, 2009). During backpropagation, parts of the graph that are no longer in memory are automatically re-evaluated from upstream checkpointed states as needed for derivative sensitivity calculations (or more precisely, for vector-Jacobian products). GRETL is particularly beneficial for applications, such as coupled multi-physics, where deriving adjoint-based sensitivities and managing checkpoint memory across modules becomes onerous. Cases which can be readily handled by the GRETL library include: different time-integration algorithms per physics (e.g., coupled predictor-corrector algorithms, IMEX, etc.), sub-cycling, asynchronous integrators, state dependent timestep sizes, iterative solvers and coupling algorithms, controller algorithms, and more.

Tupek, MichaelR [Lawrence Livermore National Labor↗

DOE OSTI2026

Chirality reversal at finite magnetic impurity strength and local signatures of a topological phase transition

Here, we study the honeycomb lattice with a single magnetic impurity modeled by adding imaginary next-nearest-neighbor hopping 𝑖⁢ℎ on a single hexagon. This Haldane defect gives a topological mass term to the gapless Dirac cones and generates chirality. For a small density of defects, Neehus et al. [Phys. Rev. Lett. 135, 126604 (2025)] found that the system's chirality reverses at a critical ℎ 𝑐 ≈ 0.95 associated with an unexpected tricritical point of Dirac fermions at zero defect density. We investigate this zero-density limit by analyzing a single defect and computing two experimentally relevant measures of chirality: (1) orbital magnetization via local Chern marker, a bulk probe of all occupied states; and (2) electronic currents of low-energy states. Both probes show a chirality reversal at a critical ℎ 𝑐 ≈ 0.9–1.0. Motivated by this consistency, we propose a defect-scale toy model whose low-energy states reverse their chirality at ℎ$^{'}_{c}$ ≈ 0.87. Remarkably, the same pair of zero-energy bound states also generates the critical point ℎ 𝑐 in the full impurity projected T-matrix. Our results show how the chirality reversal produced by an impurity can be observed either in local probes or in the global topology, and suggest a possible role of the microscopic defect structure at the critical point.

Chern insulators↗

DOE OSTI2022

Physics constrained learning for data-driven inverse modeling from sparse observations

Deep neural networks (DNN) have been used to model nonlinear relations between physical quantities. Those DNNs are embedded in physical systems described by partial differential equations (PDE) and trained by minimizing a loss function that measures the discrepancy between predictions and observations in some chosen norm. This loss function often includes the PDE constraints as a penalty term when only sparse observations are available. As a result, the PDE is only satisfied approximately by the solution. However, the penalty term typically slows down the convergence of the optimizer for stiff problems. We present a new approach that trains the embedded DNNs while numerically satisfying the PDE constraints. We develop an algorithm that enables differentiating both explicit and implicit numerical solvers in reverse-mode automatic differentiation. This allows the gradients of the DNNs and the PDE solvers to be computed in a unified framework. We demonstrate that our approach enjoys faster convergence and better stability in relatively stiff problems compared to the penalty method. Furthermore, our approach allows for the potential to solve and accelerate a wide range of data-driven inverse modeling, where the physical constraints are described by PDEs and need to be satisfied accurately.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Signal propagation in reversible digital mechanics

Digital mechanics explores information processing through binary, mechanical circuits. This work demonstrates a flexural, mechanical integrated circuit (m-IC) that achieves reversible, non-reciprocal signal propagation through integrated AND logic and memory. Our approach exploits sequential bistable transitions with symmetric energy wells, tunable stiffness, impedance matching, and AND gate non-linearity, to enable signal propagation, repeatability, and reversibility. We present a generalized model of logic kinematics and energetics, validated experimentally, to study energy flows, quantify energetic limits, and identify operating regimes for reversible logic. Macro-scale experiments confirm propagation dynamics, and new fabrication methods extend the architecture to micro-scale devices. By achieving controlled, reversible signal transmission across interconnected logic and memory, this work establishes a scalable platform for robust mechanical computing and adaptive sensing.

Johnson, Hilary A. [Lawrence Livermore National La↗

DOE OSTI2021

Pressure Exchanger for Energy Recovery in a Trans-Critical CO2 Refrigeration System

Trans-critical CO2 vapor compression (VC) refrigeration cycles require a high compression ratio, which is associated with high expansion losses. To recover these expansion losses, a pressure exchange process between the low- and high-pressure sides of the VC cycle is proposed and examined in this study. The proposed pressure exchange system is an open type constant volume process where the high- and low-pressure flows mix inside the system. This prototype is inspired by the pressure exchangers used in reverse-osmosis (RO) desalination systems. In this system, a 2D model was generated and modeled using the computational fluid dynamics (CFD) technique. The numerical model ignored any losses due to leakage or hydraulic friction and the process is considered adiabatic. For the modeling, it was assumed that the inlet conditions for the two pressure exchanger flows are similar to the flow conditions at the evaporator and gas cooler outlets in a VC cycle. Two parameters are examined to test the validity of the system and understand their effect on the performance, including the inlet flow rate represented by the inlet velocity and the process time represented by the speed of rotation. A total of nine cases were simulated and analyzed in this study.

30 DIRECT ENERGY CONVERSION↗