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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system

The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for a symmetric-top-rotor + linear-rotor system and is applied to ND 3 + D 2 . State-to-state transition cross sections are computed in a broad energy range for all possible processes: when both ND 3 and D 2 molecules are excited or both are quenched, when one is excited while the other is quenched and vice versa, when the ND 3 state changes its parity while D 2 is excited or quenched, and when ND 3 is excited or quenched while D 2 remains in the same state, ground or excited. In all these processes the results of MQCT are found to approximately satisfy the principle of microscopic reversibility. For a set of sixteen state-to-state transitions available from the literature for a collision energy of 800 cm –1 the values of cross sections predicted by MQCT are within 8% of accurate full-quantum results. A useful time-dependent insight is obtained by monitoring the evolution of state populations along MQCT trajectories. It is shown that, if before the collision, D 2 is in its ground state, the excitation of ND 3 rotational states proceeds through a two-step mechanism in which the kinetic energy of molecule–molecule collision is first used to excite D 2 and only then is transferred to the excited rotational states of ND 3 . Finally, it is found that both potential coupling and Coriolis coupling play important roles in ND 3 + D 2 collisions.

inelastic cross-sections↗
DOE OSTI2014

Three-terminal resistive switching memory in a transparent vertical-configuration device

The resistive switching phenomenon has attracted much attention recently for memory applications. It describes the reversible change in the resistance of a dielectric between two non-volatile states by the application of electrical pulses. Typical resistive switching memories are two-terminal devices formed by an oxide layer placed between two metal electrodes. Here, we report on the fabrication and operation of a three-terminal resistive switching memory that works as a reconfigurable logic component and offers an increased logic density on chip. The three-terminal memory device we present is transparent and could be further incorporated in transparent computing electronic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Novel superposed kinklike and pulselike solutions for several nonlocal nonlinear equations

In this work, we show that a number of nonlocal nonlinear equations, including the Ablowitz–Musslimani and Yang variant of the nonlocal nonlinear Schrödinger (NLS) equation, the nonlocal modified Korteweg de Vries (mKdV) equation, and the nonlocal Hirota equation, admit novel kinklike and pulselike superposed periodic solutions. Furthermore, we show that the nonlocal mKdV equation also admits the superposed (hyperbolic) kink–antikink solution. In addition, we show that while the nonlocal Ablowitz–Musslimani variant of the NLS admits complex parity-time reversal-invariant kink and pulse solutions, neither the local NLS nor the Yang variant of the nonlocal NLS admits such solutions. Finally, except for the Yang variant of the nonlocal NLS, we show that the other three nonlocal equations admit both the kink and pulse solutions in the same model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accelerated kinetic model for global macro stability studies of high-beta fusion reactors

The field reversed configuration (FRC), such as studied in the C-2W experiment at TAE Technologies, is an attractive candidate for realizing a nuclear fusion reactor. In an FRC, kinetic ion effects play the majority role in macroscopic stability, which allows global stability studies to make use of fluid-kinetic hybrid (also referred to as Ohm's law) models wherein ions are treated kinetically while electrons are treated as a fluid. The development and validation of such a hybrid particle-in-cell algorithm in the Exascale Computing Project code WarpX are reported here. Implementation of this model in the WarpX framework benefits from the numerical efficiency of WarpX as well as its scalability on large HPC systems and portability to different architectures. Performance benchmarks of the new algorithm for large, 3-dimensional, full device simulations from the Perlmutter supercomputer are presented. Results of a series of FRC simulations are discussed in which the impact of two-fluid effects on the tilt-mode growth rate was studied. It was observed that, in agreement with previous Hall-MHD studies, two-fluid effects have a stabilizing impact on the tilt mode.

Physics↗
NASA NTRS1989

On the large-eddy simulation of transitional wall-bounded flows

The structure of the subgrid scale fields in plane channel flow has been studied at various stages of the transition process to turbulence. The residual stress and subgrid scale dissipation calculated using velocity fields generated by direct numerical simulations of the Navier-Stokes equations are significantly different from their counterparts in turbulent flows. The subgrid scale dissipation changes sign over extended areas of the channel, indicating energy flow from the small scales to the large scales. This reversed energy cascade becomes less pronounced at the later stages of transition. Standard residual stress models of the Smagorinsky type are excessively dissipative. Rescaling the model constant improves the prediction of the total (integrated) subgrid scale dissipation, but not that of the local one. Despite the somewhat excessive dissipation of the rescaled Smagorinsky model, the results of a large eddy simulation of transition on a flat-plate boundary layer compare quite well with those of a direct simulation, and require only a small fraction of the computational effort. The inclusion of non-dissipative models, which could lead to further improvements, is proposed.

Piomelli, Ugo↗
NASA NTRS1990

On the large-eddy simulation of transitional wall-bounded flows

The structure of the subgrid scale fields in plane channel flow has been studied at various stages of the transition process to turbulence. The residual stress and subgrid scale dissipation calculated using velocity fields generated by direct numerical simulations of the Navier-Stokes equations are significantly different from their counterparts in turbulent flows. The subgrid scale dissipation changes sign over extended areas of the channel, indicating energy flow from the small scales to the large scales. This reversed energy cascade becomes less pronounced at the later stages of transition. Standard residual stress models of the Smagorinsky type are excessively dissipative. Rescaling the model constant improves the prediction of the total (integrated) subgrid scale dissipation, but not that of the local one. Despite the somewhat excessive dissipation of the rescaled Smagorinsky model, the results of a large eddy simulation of transition on a flat-plate boundary layer compare quite well with those of a direct simulation, and require only a small fraction of the computational effort. The inclusion of non-dissipative models, which could lead to further improvements, is proposed.

Piomelli, Ugo↗
NASA NTRS1991

Effect of patch borders on coercivity in amorphous rare earth-transition metal thin films

The coercivity at the micron scale is a very important property of magneto-optical media. It is a key factor that determines the magnetic domain wall movement and domain reversal. How the coercivity is influenced by a special type of patch borders is discussed. Patch formation is a general phenomenon in growth processes of amorphous rare earth transition metal thin films. Different patches may stem from different seeds and the patch borders are formed when they merge. Though little is known about the exact properties of the borders, we may expect that the exchange interaction at the patch border is weaker than that within a patch, since there is usually a spatial gap between two patches. Computer simulations were performed on a 2-D hexagonal lattice consisting of 37 complete patches with random shape and size. From the series of simulations we may conclude that the domain in the patch with borders of 30 percent exchange strength can expand most easily to the whole lattice, because the exchange strength can expand most easily to the whole lattice, because the exchange strength of the border is not too high to prevent the domain from growing within the patch and it is not too low to prevent the domain from expanding beyond the patch.

Patterson, G.↗
NASA NTRS2002

LYAPUNOV-Based Sensor Failure Detection and Recovery for the Reverse Water Gas Shift Process

Livingstone, a model-based AI software system, is planned for use in the autonomous fault diagnosis, reconfiguration, and control of the oxygen-producing reverse water gas shift (RWGS) process test-bed located in the Applied Chemistry Laboratory at KSC. In this report the RWGS process is first briefly described and an overview of Livingstone is given. Next, a Lyapunov-based approach for detecting and recovering from sensor failures, differing significantly from that used by Livingstone, is presented. In this new method, models used are in t e m of the defining differential equations of system components, thus differing from the qualitative, static models used by Livingstone. An easily computed scalar inequality constraint, expressed in terms of sensed system variables, is used to determine the existence of sensor failures. In the event of sensor failure, an observer/estimator is used for determining which sensors have failed. The theory underlying the new approach is developed. Finally, a recommendation is made to use the Lyapunov-based approach to complement the capability of Livingstone and to use this combination in the RWGS process.

Haralambous, Michael G.↗
NASA NTRSDate not supplied

CFD and Experimental Data Comparisons for Conventional and AFC-Enabled CRM High-Lift Configurations

Numerical simulations have been performed for a simplified high-lift (SHL) version of the Common Research Model (CRM) configuration, where the Fowler flaps of a representative conventional high-lift (CRM-HL) configuration are replaced by a set of simple hinged flaps. These hinged flaps are equipped with integrated modular active flow control (AFC) cartridges on the suction surface of the flap shoulder, and the resulting geometry is known as the CRM-SHL-AFC configuration. The main objective is to make use of AFC devices on the CRM-SHL-Configuration to produce the aerodynamic performance (lift) comparable to that of the CRM-HL configuration over a large angle of attack range encompassing maximum lift conditions. For comparison purposes, computations are also per-formed for the CRM-HL configuration. In the current paper, PowerFLOWR©, a CFD code based on the Lattice Boltzmann method (LBM), is used to simulate the entire flow field associated with the CRM-SHL-AFC configuration equipped with a combination of two different types of AFC actuators. The transonic version of the PowerFLOWR© code that has been validated for high-speed flows is used to simulate the flow field generated by the high-momentum actuators required to mitigate reversed flow regions on the suction surfaces of the main wing and the flap. This study is focused on the AFC systems and actuator arrangements that had emerged based on the parametric studies conducted previously at the nominal landing condition. Comparisons of the numerical solutions for lift and surface pressures are presented here with the experimental data, demonstrating the usefulness of CFD for predicting the flow field and lift characteristics of AFC-enabled high-lift configurations over a broad angle of attack range. The numerical solutions predict the expected trends in aerodynamic forces with angle of attack variation.

Veer N Vatsa↗
DOE OSTI2020

Quantum information processing with majorana bound states in superconducting circuits

In a weak link of two s-wave superconductors (SCs) coupled via a time-reversal-invariant (TRI) topological superconducting (TSC) island, a Josephson current can flow due to Cooper pairs tunneling in and out of spatially separated Majorana Kramers pairs (MKPs), which are doublets of Majorana bound states (MBSs). The sign of the resulting Josephson current is fixed by the joint parity of the four Majorana bound states that make up the MKPs on the TSC island. This parity-controlled Josephson effect can be used as a read-out mechanism for the joint parity in Majorana-based quantum computing. For a TSC island with four terminals, the SC leads can address a Majorana superconducting qubit (MSQ) formed by the charge ground states of the TSC island's terminals. Cooper pair splitting enables single-qubit operations, qubit read-out, as well as two-qubit entangling gates. Hence, TSC islands between SC leads may provide an alternative approach to superconducting quantum computation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Abelian SU(N) 1 chiral spin liquids on the square lattice

In the physics of the Fractional Quantum Hall (FQH) effect, a zoo of Abelian topological phases can be obtained by varying the magnetic field. Aiming to reach the same phenomenology in spin-like systems, in this work we propose a family of SU(N)-symmetric models in the fundamental representation, on the square lattice with short-range interactions restricted to triangular units, a natural generalization for arbitrary N of an SU(3) model studied previously where time-reversal symmetry is broken explicitly. Guided by the recent discovery of SU(2) 1 and SU(3) 1 chiral spin liquids (CSL) on similar models we search for topological SU(N) 1 CSL in some range of the Hamiltonian parameters via a combination of complementary numerical methods such as exact diagonaliza- tions (ED), infinite density matrix renormalization group (iDMRG) and infinite Projected Entangled Pair State (iPEPS). Extensive ED on small (periodic and open) clusters up to N = 10 and an innovative SU(N)-symmetric version of iDMRG to compute entanglement spectra on (infinitely-long) cylinders in all topological sectors pro- vide unambiguous signatures of the SU(N) 1 character of the chiral liquids. An SU(4)-symmetric chiral PEPS, constructed in a manner similar to its SU(2) and SU(3) analogs, is shown to give a good variational ansatz of the N = 4 ground state, with chiral edge modes originating from the PEPS holographic bulk-edge correspondence. Finally, we discuss the possible observation of such Abelian CSL in ultracold atom setups where the possibility of varying N provides a tuning parameter similar to the magnetic field in the physics of the FQH effect.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

Light water detritiation

Hundreds of thousands of tons of tritiated light water have been accumulating from the enterprises of nuclear fuel cycles around the world. The Dual-Temperature Water-Hydrogen (DTWH) process looks like the only practical alternative to Combined Electrolysis and Catalytic Exchange (CECE). In DTWH power-consuming lower reflux device (electrolytic cell) is replaced by a so-called 'hot tower' (LPCE column operating at conditions which ensure relatively small value of elementary separation factor α(hot)). In the upper, cold tower, the tritium transfers from hydrogen to water while in the lower, hot tower - in the opposite direction - from water to hydrogen. The DTWH process is much more complicated compared to CECE; it must be thoroughly computed and strictly controlled by an automatic control system. The use of a simulation code for DTWH is absolutely important. The simulation code EVIO-5 deals with 3 flows inside a column (hydrogen gas, water vapour and liquid water) and 2 simultaneous isotope exchange sub-processes (counter-current phase exchange and co-current catalytic exchange). EVIO-5 takes into account the strong dependence of process performance on given conditions (temperature and pressure). It calculates steady-state isotope concentration profiles considering a full set of reversible exchange reactions between different isotope modifications of water and hydrogen (12 molecular species). So the code can be used for simulation of LPCE column operation for detritiation of hydrogen and water feed, which contains H and D not only at low concentrations but above 10 at.% also. EVIO-5 code is used to model a Tritium Removal Facility with a throughput capacity of about 400 m{sup 3}/day. Simulation results show that a huge amount of wet-proofed catalyst is required (about 6000 m{sup 3}), mainly (90%) in the first stage. One reason for these large expenses (apart from a big scale of the problem itself) is the relatively high tritium separation factor in the hot tower. The introduction of some quantity of deuterium into the gaseous flow before the hot tower lowers the tritium separation factor in that column. One possible variant of deuterium introduction to the hot tower of the first stage was modelled. The decontamination capacity increases by a 2.5 factor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1994

A dynamic localization model with stochastic backscatter

The modeling of subgrid scales in large-eddy simulation (LES) has been rationalized by the introduction of the dynamic localization procedure. This method allows one to compute rather than prescribe the unknown coefficients in the subgrid-scale model. Formally, the LES equations are supposed to be obtained by applying to the Navier-Stokes equations a 'grid filter' operation. Though the subgrid stress itself is unknown, an identity between subgrid stresses generated by different filters has been derived. Although preliminary tests of the Dynamic Localization Model (DLM) with k-equation have been satisfactory, the use of a negative eddy viscosity to describe backscatter is probably a crude representation of the physics of reverse transfer of energy. Indeed, the model is fully deterministic. Knowing the filtered velocity field and the subgrid-scale energy, the subgrid stress is automatically determined. We know that the LES equations cannot be fully deterministic since the small scales are not resolved. This stems from an important distinction between equilibrium hydrodynamics and turbulence. In equilibrium hydrodynamics, the molecular motions are also not resolved. However, there is a clear separation of scale between these unresolved motions and the relevant hydrodynamic scales. The result of molecular motions can then be separated into an average effect (the molecular viscosity) and some fluctuations. Due to the large number of molecules present in a box with size of the order of the hydrodynamic scale, the ratio between fluctuations and the average effect should be very small (as a result of the 'law of large numbers'). For that reason, the hydrodynamic balance equations are usually purely deterministic. In turbulence, however, there is no clear separation of scale between small and large eddies. In that case, the fluctuations around a deterministic eddy viscosity term could be significant. An eddy noise would then appear through a stochastic term in the subgrid-scale model and could be the source of backscatter.

Carati, Daniele↗
NASA NTRS2010

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Hsu, Su-Yuen↗
DOE OSTI2022

Grain Boundary‐Derived Cu + /Cu 0 Interfaces in CuO Nanosheets for Low Overpotential Carbon Dioxide Electroreduction to Ethylene

Abstract Electrochemical CO 2 reduction reaction can be used to produce value‐added hydrocarbon fuels and chemicals by coupling with clean electrical energy. However, highly active, selective, and energy‐efficient CO 2 conversion to multicarbon hydrocarbons, such as C 2 H 4 , remains challenging because of the lack of efficient catalysts. Herein, an ultrasonication‐assisted electrodeposition strategy to synthesize CuO nanosheets for low‐overpotential CO 2 electroreduction to C 2 H 4 is reported. A high C 2 H 4 Faradaic efficiency of 62.5% is achieved over the CuO nanosheets at a small potential of −0.52 V versus a reversible hydrogen electrode, corresponding to a record high half‐cell cathodic energy efficiency of 41%. The selectivity toward C 2 H 4 is maintained for over 60 h of continuous operation. The CuO nanosheets are prone to in situ restructuring during CO 2 reduction, forming abundant grain boundaries (GBs). Stable Cu + /Cu 0 interfaces are derived from the low‐coordinated Cu atoms in the reconstructed GB regions and act as highly active sites for CO 2 reduction at low overpotentials. In situ Raman spectroscopic analysis and density functional theory computation reveal that the Cu + /Cu 0 interfaces offer high *CO surface coverage and lower the activation energy barrier for *CO dimerization, which, in synergy, facilitates CO 2 reduction to C 2 H 4 at low overpotentials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO 4 NO 3 (A = NH 4 /Li, K)

A new class of mixed polyanionic transition metal phosphatonitrate with the general formula AFePO 4 NO 3 (A = NH 4 /Li, K) has been synthesized following a computational predictive study based on DFT calculations. Structures of the crystalline products have been solved through synchrotron powder XRD and single-crystal XRD techniques. This class of materials exhibits the rare coordination of PO 4 3– and NO 3 – to a single transition metal center and is structurally related to the rare mineral bonshtedtite (Na 3 FePO 4 CO 3 ), which has been used as the initial model for predicting phosphatonitrates. (NH 4 ) 1–x Li x FePO 4 NO 3 has been found to be capable of reversible electrochemical Li- and Na-ion intercalation in the potential range 2.0–4.2 V at a theoretical capacity of ca. 116 mAh·g –1 . In conclusion, various aspects of structural, chemical/electrochemical, and spectroscopic features of AFePO 4 NO 3 have been discussed in this article.

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

The changing mouse embryo transcriptome at whole tissue and single-cell resolution

During mammalian embryogenesis, differential gene expression gradually builds the identity and complexity of each tissue and organ system 1 . Here we systematically quantified mouse polyA-RNA from day 10.5 of embryonic development to birth, sampling 17 tissues and organs. The resulting developmental transcriptome is globally structured by dynamic cytodifferentiation, body-axis and cell-proliferation gene sets that were further characterized by the transcription factor motif codes of their promoters. We decomposed the tissue-level transcriptome using single-cell RNA-seq (sequencing of RNA reverse transcribed into cDNA) and found that neurogenesis and haematopoiesis dominate at both the gene and cellular levels, jointly accounting for one-third of differential gene expression and more than 40% of identified cell types. By integrating promoter sequence motifs with companion ENCODE epigenomic profiles, we identified a prominent promoter de-repression mechanism in neuronal expression clusters that was attributable to known and novel repressors. Focusing on the developing limb, single-cell RNA data identified 25 candidate cell types that included progenitor and differentiating states with computationally inferred lineage relationships. We extracted cell-type transcription factor networks and complementary sets of candidate enhancer elements by using single-cell RNA-seq to decompose integrative cis -element (IDEAS) models that were derived from whole-tissue epigenome chromatin data. These ENCODE reference data, computed network components and IDEAS chromatin segmentations are companion resources to the matching epigenomic developmental matrix, and are available for researchers to further mine and integrate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗