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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Time reversal symmetry of generalized quantum measurements with past and future boundary conditions

Here we expand the time reversal symmetry arguments of quantum mechanics, originally proposed by Wigner in the context of unitary dynamics, to contain situations including generalized measurements for monitored quantum systems. We propose a scheme to derive the time-reversed measurement operators by considering the Schrödinger picture dynamics of a qubit coupled to a measuring device, and show that the time-reversed measurement operators form a Positive Operator Valued Measure (POVM) set. We present three particular examples to illustrate time reversal of measurement operators: (1) the Gaussian spin measurement, (2) a dichotomous POVM for spin, and (3) the measurement of qubit fluorescence. We then propose a general rule to unravel any rank two qubit measurement, and show that the backward dynamics obeys the retrodicted equations of the forward dynamics starting from the time reversed final state. We demonstrate the time reversal invariance of dynamical equations using the example of qubit fluorescence. We also generalize the discussion of a statistical arrow of time for continuous quantum measurements introduced by Dressel et al. (Phys Rev Lett 119:220507, 2017): we show that the backward probabilities can be computed from a process similar to retrodiction from the time-reversed final state, and extend the definition of an arrow of time to ensembles prepared with pre- and post-selections, where we obtain a non-vanishing arrow of time in general. We discuss sufficient conditions for when time’s arrow vanishes and show our method also captures the contributions to time’s arrow due to natural physical processes like relaxation of an atom to its ground state. As a special case, we recover the time reversibility of the weak value as its complex conjugate using our method, and discuss how our conclusions differ from the time-symmetry argument of Aharonov–Bergmann–Lebowitz rule.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage

The highly unfavorable thermodynamics of direct aluminum hydrogenation can be overcome by stabilizing alane within a nanoporous bipyridine-functionalized covalent triazine framework (AlH 3 @CTF-bipyridine). This material and the counterpart AlH 3 @CTF-biphenyl rapidly desorb H 2 between 95 and 154°C, with desorption complete at 250°C. Sieverts measurements, 27 Al MAS NMR and 27 Al{ 1 H} REDOR experiments, and computational spectroscopy reveal that AlH 3 @CTF-bipyridine dehydrogenation is reversible at 60°C under 700 bar hydrogen, >10 times lower pressure than that required to hydrogenate bulk aluminum. DFT calculations and EPR measurements support an unconventional mechanism whereby strong AlH 3 binding to bipyridine results in single-electron transfer to form AlH 2 (AlH 3 ) n clusters. Here the resulting size-dependent charge redistribution alters the dehydrogenation/rehydrogenation thermochemistry, suggesting a novel strategy to enable reversibility in high-capacity metal hydrides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Statistics of time delay and scattering correlation functions in chaotic systems. I. Random matrix theory

We consider the statistics of time delay in a chaotic cavity having M open channels, in the absence of time-reversal invariance. In the random matrix theory approach, we compute the average value of polynomial functions of the time delay matrix Q = − iħS{sup †}dS/dE, where S is the scattering matrix. Our results do not assume M to be large. In a companion paper, we develop a semiclassical approximation to S-matrix correlation functions, from which the statistics of Q can also be derived. Together, these papers contribute to establishing the conjectured equivalence between the random matrix and the semiclassical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulating energetic particle losses in JET plasmas with a reverse integration biasing scheme

We report that an integrated energetic particle transport model has been constructed in JET plasmas constrained by experimental fast ion loss measurements. The model incorporates a synthetic fast ion loss detector identical to JET’s thin-foil Faraday cup fast ion loss detector array. The loss model combines analyses from the TRANSP and ORBIT-kick codes with enhanced features for producing the synthetic diagnostic. Extensions to the ORBIT code framework allow a full-orbit representation within the vacuum region that can map particles directly to an installed detector geometry. Since synthetic fast ion loss detectors are plagued by weak loss statistics, a novel reverse integration biasing scheme has been implemented to boost computational efficiency. The model is validated against experimental loss measurements induced by long-lived kink modes and is found to be in good agreement. This confirms the development of a fully integrated transport/loss model which can be quantitatively verified against experiment allowing for future validation and predictive studies. The model is particularly useful for more complicated plasma scenarios that involve multiple fast ion species such as JET’s 2021 DT-campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Current profile redistribution driven by neutral beam injection in a reversed-field pinch

Neutral beam injection in reversed-field pinch (RFP) plasmas on the Madison Symmetric Torus [Dexter et al., Fusion Sci. Technol. 19, 131 (1991)] drives current redistribution with increased on-axis current density but negligible net current drive. Internal fluctuations correlated with tearing modes are observed on multiple diagnostics; the behavior of tearing mode correlated structures is consistent with flattening of the safety factor profile. The first application of a parametrized model for island flattening to temperature fluctuations in an RFP allows inferrence of rational surface locations for multiple tearing modes. The m = 1, n = 6 mode is observed to shift inward by 1.1 ± 0.6 cm with neutral beam injection. Tearing mode rational surface measurements provide a strong constraint for equilibrium reconstruction, with an estimated reduction of q{sub 0} by 5% and an increase in on-axis current density of 8% ± 5%. The inferred on-axis current drive is consistent with estimates of fast ion density using TRANSP [Goldston et al., J. Comput. Phys. 43, 61 (1981)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new material, they would like to know all the possible applications this material would be promising for. Computational modeling can aim to fulfill this expectation, thanks to the sustained growth of computing power and the collective engagement of the scientific community in developing more efficient and accurate workflows for predicting materials' performances. We discuss the impact that reproducibility and automation of the modeling protocols have on the field of gas adsorption in nanoporous crystals. We envision a platform that combines these tools and enables effective matching between promising materials and industrial applications.

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

Engineering and evaluation of FXa bypassing agents that restore hemostasis following Apixaban associated bleeding

Direct oral anticoagulants (DOACs) targeting activated factor Xa (FXa) are used to prevent or treat thromboembolic disorders. DOACs reversibly bind to FXa and inhibit its enzymatic activity. However, DOAC treatment carries the risk of anticoagulant-associated bleeding. Currently, only one specific agent, andexanet alfa, is approved to reverse the anticoagulant effects of FXa-targeting DOACs (FXaDOACs) and control life-threatening bleeding. However, because of its mechanism of action, andexanet alfa requires a cumbersome dosing schedule, and its use is associated with the risk of thrombosis. Here, we present the computational design, engineering, and evaluation of FXa-variants that exhibit anticoagulation reversal activity in the presence of FXaDOACs. Our designs demonstrate low DOAC binding affinity, retain FXa-enzymatic activity and reduce the DOAC-associated bleeding by restoring hemostasis in mice treated with apixaban. Importantly, the FXaDOACs reversal agents we designed, unlike andexanet alfa, do not inhibit TFPI, and consequently, may have a safer thrombogenic profile.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

The lightcone bootstrap and the spectrum of the 3d Ising CFT

In this paper. we compute numerically the dimensions and OPE coefficients of several operators in the 3d Ising CFT, and then try to reverse-engineer the solution to crossing symmetry analytically. Our key tool is a set of new techniques for computing infinite sums of SL(2,R) conformal blocks. Using these techniques, we solve the lightcone bootstrap to all orders in an asymptotic expansion in large spin, and suggest a strategy for going beyond the large spin limit. We carry out the first steps of this strategy for the 3d Ising CFT, deriving analytic approximations for the dimensions and OPE coefficients of several infinite families of operators in terms of the initial data $\{\Delta_\sigma,\Delta_\epsilon,f_{\sigma\sigma\epsilon},f_{\epsilon\epsilon\epsilon},c_T\}$. The analytic results agree with numerics to high precision for about 100 low-twist operators (correctly accounting for O(1) mixing effects between large-spin families). Plugging these results back into the crossing equations, we obtain approximate analytic constraints on the initial data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

An autoencoder compression approach for accelerating large-scale inverse problems

Abstract Partial differential equation (PDE)-constrained inverse problems are some of the most challenging and computationally demanding problems in computational science today. Fine meshes required to accurately compute the PDE solution introduce an enormous number of parameters and require large-scale computing resources such as more processors and more memory to solve such systems in a reasonable time. For inverse problems constrained by time-dependent PDEs, the adjoint method often employed to compute gradients and higher order derivatives efficiently requires solving a time-reversed, so-called adjoint PDE that depends on the forward PDE solution at each timestep. This necessitates the storage of a high-dimensional forward solution vector at every timestep. Such a procedure quickly exhausts the available memory resources. Several approaches that trade additional computation for reduced memory footprint have been proposed to mitigate the memory bottleneck, including checkpointing and compression strategies. In this work, we propose a close-to-ideal scalable compression approach using autoencoders to eliminate the need for checkpointing and substantial memory storage, thereby reducing the time-to-solution and memory requirements. We compare our approach with checkpointing and an off-the-shelf compression approach on an earth-scale ill-posed seismic inverse problem. The results verify the expected close-to-ideal speedup for the gradient and Hessian-vector product using the proposed autoencoder compression approach. To highlight the usefulness of the proposed approach, we combine the autoencoder compression with the data-informed active subspace (DIAS) prior showing how the DIAS method can be affordably extended to large-scale problems without the need for checkpointing and large memory.

Mathematics↗
DOE OSTI2025

Multiclass Classification Using Bayesian Multivariate Adaptive Regression Splines

We present a new Bayesian model for the problem of multiclass classification. In this model, the probabilities of class membership of a given observation are determined by the mean of a latent Gaussian distribution. The mean functions of this latent distribution consist of combinations of highly flexible basis functions of the inputs: multivariate adaptive regression splines (MARS), first developed for multiple regression. We use reversible jump Markov chain Monte Carlo to make inference on the classification model, including the number of basis functions. We compare the probabilistic classification performance of our proposed approach to existing methods on simulated and benchmark data, and compare uncertainty estimates on simulated data. Our proposed method compares favorably with existing Bayesian and frequentist multiclass classification methods in out-of-sample probabilistic classification, and uncertainty estimation of these probabilistic classifications. We examine the fit of the proposed method to a data set of hurricane storm surge levels near Delaware Bay, US, and conclude that sea level rise is a key contributor to damage delivered by storm surge.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage

Metastable metal hydrides such as AlH 3 have many attractive features as hydrogen storage media, but generally require complex reaction schemes for regeneration following H 2 release. Here in this paper, we demonstrate that the highly unfavorable thermodynamics of direct aluminum hydrogenation can be overcome by stabilizing alane within a nanoporous bipyridine-functionalized Covalent Triazine Framework (AlH 3 @CTF-bipyridine). This material and the counterpart AlH 3 @CTF-biphenyl rapidly desorb H 2 between 95 and 154 °C, with desorption complete at 250 °C. Sieverts measurements, 27 Al MAS NMR and 27 Al{ 1 H} REDOR experiments, and computational spectroscopy reveal that AlH 3 @CTF-bipyridine dehydrogenation is reversible at 60 °C under 700 bar hydrogen, >10 times lower pressure than that required to hydrogenate bulk aluminum. DFT calculations and EPR measurements support an unconventional mechanism whereby strong AlH 3 binding to bipyridine results in single-electron transfer to form AlH 2 (AlH 3 ) n clusters. The resulting size-dependent charge redistribution alters the dehydrogenation/rehydrogenation thermochemistry, suggesting a novel strategy to enable reversibility in high-capacity metal hydrides.

Coordination Chemistry↗
DOE OSTI2017

On the use of reverse Brownian motion to accelerate hybrid simulations

Multiscale and multiphysics simulations are two rapidly developing fields of scientific computing. Efficient coupling of continuum (deterministic or stochastic) constitutive solvers with their discrete (stochastic, particle-based) counterparts is a common challenge in both kinds of simulations. We focus on interfacial, tightly coupled simulations of diffusion that combine continuum and particle-based solvers. The latter employs the reverse Brownian motion (rBm), a Monte Carlo approach that allows one to enforce inhomogeneous Dirichlet, Neumann, or Robin boundary conditions and is trivially parallelizable. We discuss numerical approaches for improving the accuracy of rBm in the presence of inhomogeneous Neumann boundary conditions and alternative strategies for coupling the rBm solver with its continuum counterpart. Numerical experiments are used to investigate the convergence, stability, and computational efficiency of the proposed hybrid algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Experimental validation benchmark data for CFD of transient convection from forced to natural with flow reversal on a vertical flat plate

Transient convection has been investigated experimentally for the purpose of providing Computational Fluid Dynamics (CFD) validation benchmark data. A specialized facility for validation benchmark experiments called the Rotatable Buoyancy Tunnel was used to acquire thermal and velocity measurements of flow over a smooth, vertical heated plate. The initial condition was forced convection downward with subsequent transition to mixed convection, ending with natural convection upward after a flow reversal. Data acquisition through the transient was repeated for ensemble-averaged results. With simple flow geometry, validation data were acquired at the benchmark level. All boundary conditions (BCs) were measured and their uncertainties quantified. Temperature profiles on all four walls and the inlet were measured, as well as as-built test section geometry. Inlet velocity profiles and turbulence levels were quantified using Particle Image Velocimetry. System Response Quantities (SRQs) were measured for comparison with CFD outputs and include velocity profiles, wall heat flux, and wall shear stress. Extra effort was invested in documenting and preserving the validation data. Details about the experimental facility, instrumentation, experimental procedure, materials, BCs, and SRQs are made available through this paper. As a result, the latter two are available for download and the other details are included in this work.

42 ENGINEERING↗
DOE OSTI2020

Elucidation of Active Oxygen Sites upon Delithiation of Li 3 IrO 4

Transformational increases in the storage capacity of battery cathodes could be achieved by tapping into the redox activity at oxide ligands in addition to conventional transition metal couples. However, the key signatures that govern such lattice oxygen redox (LOR) have not been ascertained. Li 3 IrO 4 has the largest reversible LOR, rendering it a unique model system. Here, X-ray spectroscopy and computational simulations reveal that LOR in Li 3 IrO 4 is selectively compensated via O sites with three lone pairs, which are activated by Li/Ir disorder. The two-electron LOR can be reversed to regenerate the initial state without unlocking competing bulk reactions observed in many other compounds. We uncover an intricate interplay between stoichiometry, O coordination, and nonbonding states in LOR and pinpoint spectroscopic signatures. This interplay is indispensable for designing materials with 3d metals that fulfill the promise of LOR to overcome the bottlenecks of current cathodes for future implementation in practical batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

An efficient level set method for tracking many materials

Here, we present an efficient level set method to track an arbitrary number of materials. The algorithm is optimal in the sense that it only needs to store a single unsigned distance-like function and a single integer indicator function, independent of the number of materials or distinct regions being tracked. Furthermore, for smooth velocity fields and smooth interface shape, arbitrarily high order solutions can be demonstrated. For interfaces that are or become kinked, the solution is limited to second-order convergence rates in the L 1 norm and first-order in the L ∞ norm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Derivations of the Total Radiation Belt Electron Content

Abstract We present multiple derivations of the Total Radiation Belt Electron Content (TRBEC), an indicator of the global number of electrons that instantaneously occupy the radiation belts. Derived from electron flux measurements, the TRBEC reduces the spatial information into a scalar quantity that concisely describes global aspects of the system. This index provides a simple, global, and long‐term assessment of the radiation belts that enables systematic analysis. In this work, we examine the TRBEC using the adiabatic invariants of which has been used in previous articles as this coordinate system removes reversible adiabatic effects. We then introduce a new expression to compute the TRBEC using the non‐adiabatic coordinates of , relevant in the contexts of energetic electron precipitation, chorus, and hiss scattering where adiabatic invariant quantities are no longer conserved. From both expressions of the TRBEC we demonstrate that an erroneous factor of that appeared in previous works using the adiabatic derivation led to an overestimate of the reported electron populations. In addition, we quantify electron loss in the outer radiation belt via a case study using the Van Allen Probes data over a 20‐day period from March 2013 specifying particle populations both in terms of the aforementioned adiabatic and non‐adiabatic variables. The total number of electrons in the outer radiation belt reached upwards of electrons at the peak of the storm, a rest mass of roughly 10 g.

Astronomy & Astrophysics↗