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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Statistics of reversible transitions in two-state trajectories in force-ramp spectroscopy

A possible way to extract information about the reversible dissociation of a molecular adhesion bond from force fluctuations observed in force ramp experiments is discussed. For small loading rates the system undergoes a limited number of unbinding and rebinding transitions observable in the so-called force versus extension (FE) curves. The statistics of these transient fluctuations can be utilized to estimate the parameters for the rebinding rate. This is relevant in the experimentally important situation where the direct observation of the reversed FE-curves is hampered, e.g., due to the presence of soft linkers. I generalize the stochastic theory of the kinetics in two-state models to the case of time-dependent kinetic rates and compute the relevant distributions of characteristic forces. While for irreversible systems there is an intrinsic relation between the rupture force distribution and the population of the free-energy well of the bound state, the situation is slightly more complex if reversible systems are considered. For a two-state model, a “stationary” rupture force distribution that is proportional to the population can be defined and allows to consistently discuss quantities averaged over the transient fluctuations. While irreversible systems are best analyzed in the soft spring limit of small pulling device stiffness and large loading rates, here I argue to use the stiffness of the pulling device as a control parameter in addition to the loading rate.

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

Recovery of Damaged Information and the Out-of-Time-Ordered Correlators

The evolution with a complex Hamiltonian generally leads to information scrambling. A time-reversed dynamics unwinds this scrambling and thus leads to the original information recovery. In this work, we show that if the scrambled information is, in addition, partially damaged by a local measurement, then such a damage can still be treated by application of the time-reversed protocol. This information recovery is described by the long-time saturation value of a certain out-of-time-ordered correlator of local variables. We also propose a simple test that distinguishes between quantum and reversible classical chaotic information scrambling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Thermodynamically consistent incorporation of the Langmuir adsorption model into compressible fluctuating hydrodynamics

For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir adsorption model with compressible fluctuating hydrodynamics. To this end, we derive a thermodynamically consistent mass–energy update scheme that accounts for how the mass and energy variables in the gas and surface subsystems should be updated according to the changes in the number of molecules of each species in each subsystem due to adsorption and desorption events. By performing a stochastic analysis for the ideal Langmuir model and the full hydrodynamic system, we analytically confirm that our mass–energy update scheme captures thermodynamic equilibrium predicted by equilibrium statistical mechanics. We find that an internal energy correction term is needed, which is attributed to the difference in the mean kinetic energy of gas molecules colliding with the surface from that computed from the Maxwell–Boltzmann distribution. By performing an equilibrium simulation study for an ideal gas mixture of CO and Ar, with CO undergoing reversible adsorption, we validate our overall simulation method and implementation.

Adsorption↗
DOE OSTI2026

Kinetic and modeling studies of the mechanism of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2

Since its discovery over 15 years ago, the reversible dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 has remained one of the more intriguing hydrogen-cycling systems. While the mechanism of this reaction has been the subject of a good deal of speculation and computational studies, prior to this work it had not been probed through kinetic studies. Previous reports of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 have not included kinetic studies. The present studies have shown that the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 is suppressed by hydrogen pressure indicating that the rate-limiting step in this process involves hydrogen elimination. Computational modeling of kinetic data obtained from monitoring the hydrogen elimination from Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 under static vacuum over a range of temperatures supports that the dehydrogenation occurs through a reversible three-step process in which the elimination of hydrogen from the [B 3 H 10 ] − intermediate is rate limiting. A mechanism involving the low energy transfer of neighboring BH3 groups is proposed to account for the formation of [B 3 H 8 ] − at relatively low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Abstract Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water‐gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine‐learning interatomic potentials (MLIPs) integrated with an active‐learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high‐resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

Lee, Yonghyuk [Chemistry and Biochemistry Universi↗
DOE OSTI2014

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

Functional materials for energy conversion and storage show strong coupling between electrochemistry and mechanics. For instance, ceramics developed as electrodes for both solid oxide fuel cells and batteries exhibit cyclic volumetric expansion upon reversible ion transport. Such chemomechanical coupling is typically far from thermodynamic equilibrium, and thus is challenging to quantify experimentally and computationally. In situ measurements and atomistic simulations are under rapid development to explore how this coupling can be used to potentially improve both device performance and durability. In this work, we review the commonalities of coupling between electrochemical and mechanical states in fuel cell and battery materials, illustrating with specific cases the progress in materials processing, in situ characterization, and computational modeling and simulation. We also highlight outstanding questions and opportunities in these applications – both to better understand the limiting mechanisms within the materials and to significantly advance the durability and predictability of device performance required for renewable energy conversion and storage.

25 ENERGY STORAGE↗
DOE OSTI2018

Turbulence and Cavitation Suppression by Quaternary Ammonium Salt Additives

Here in this paper, we identify the physical mechanism through which newly developed quaternary ammonium salt (QAS) deposit control additives (DCAs) affect the rheological properties of cavitating turbulent flows, resulting in an increase in the volumetric efficiency of clean injectors fuelled with diesel or biodiesel fuels. Quaternary ammonium surfactants with appropriate counterions can be very effective in reducing the turbulent drag in aqueous solutions, however, less is known about the effect of such surfactants in oil-based solvents or in cavitating flow conditions. Small-angle neutron scattering (SANS) investigations show that in traditional DCA fuel compositions only reverse spherical micelles form, whereas reverse cylindrical micelles are detected by blending the fuel with the QAS additive. Moreover, experiments utilising X-ray micro computed tomography (micro-CT) in nozzle replicas, quantify that in cavitation regions the liquid fraction is increased in the presence of the QAS additive. Furthermore, high-flux X-ray phase contrast imaging (XPCI) measurements identify a flow stabilization effect in the region of vortex cavitation by the QAS additive. The effect of the formation of cylindrical micelles is reproduced with computational fluid dynamics (CFD) simulations by including viscoelastic characteristics for the flow. It is demonstrated that viscoelasticity can reduce turbulence and suppress cavitation, and subsequently increase the injector's volumetric efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Time-resolved spatial distribution of plasma in the ablation of a Ba₀.₆Sr₀.₄TiO₃ target by 25 ns KrF ultraviolet laser

We performed radially and longitudinally time-resolved plasma analysis during pulsed laser deposition of Ba₀.₆Sr₀.₄TiO₃ thin films. The plasma is shown to be optically thick and strongly non-uniform during the early expansion phase and the resonance line Ba II (455.4 nm) is strongly self-reversed during this time. Plasma temperature and electron density were obtained by comparing experimental emission spectra with the spectral radiance computed for a non-uniform plasma in local thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Temperature-dependent collective magnetization reversal in a network of ferromagnetic nanowires

The collective behavior of geometrically frustrated magnetization in connected networks of ferromagnetic nanowires, known as artificial spin ice, leads to complex magnetotransport behavior in those structures. Here, we present temperature- and current-dependent magnetotransport studies on a connected square artificial spin-ice system and correlate our observations to micromagnetic simulations. We find that the field at which the lattice magnetization collectively switches increases as the temperature is lowered. Our experimental findings highlight the importance of the global and local temperatures for the onset of a collective magnetization reversal in the connected system. These studies may also provide useful insights into novel storage concepts and applications in neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2013

FIRST SYNOPTIC MAPS OF PHOTOSPHERIC VECTOR MAGNETIC FIELD FROM SOLIS/VSM: NON-RADIAL MAGNETIC FIELDS AND HEMISPHERIC PATTERN OF HELICITY

We use daily full-disk vector magnetograms from Vector Spectromagnetograph on Synoptic Optical Long-term Investigations of the Sun system to synthesize the first Carrington maps of the photospheric vector magnetic field. We describe these maps and make a comparison of the observed radial field with the radial field estimate from line-of-sight magnetograms. Furthermore, we employ these maps to study the hemispheric pattern of current helicity density, H{sub c} , during the rising phase of solar cycle 24. The longitudinal average over the 23 consecutive solar rotations shows a clear signature of the hemispheric helicity rule, i.e., H{sub c} is predominantly negative in the north and positive in the south. Although our data include the early phase of cycle 24, there appears to be no evidence for a possible (systematic) reversal of the hemispheric helicity rule at the beginning of the cycle as predicted by some dynamo models. Furthermore, we compute the hemispheric pattern in active region latitudes (-30 Degree-Sign {<=} {theta} {<=} 30 Degree-Sign ) separately for weak (100 G < |B{sub r} | < 500 G) and strong (|B{sub r} | > 1000 G) radial magnetic fields. We find that while the current helicity of strong fields follows the well-known hemispheric rule (i.e., {theta} {center_dot} H{sub c} < 0), H{sub c} of weak fields exhibits an inverse hemispheric behavior (i.e., {theta} {center_dot} H{sub c} > 0), albeit with large statistical scatter. We discuss two plausible scenarios to explain the opposite hemispheric trend of helicity in weak and strong field regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Quantum material topology via defect engineering

Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth . Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~ 250 Ω - 1 cm - 1 . We predict a large Curie temperature ( T c ) of 62 K even at 3.3 % doping, with both T c and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Topology invisible to eigenvalues in obstructed atomic insulators

Here we consider the extent to which symmetry eigenvalues reveal the topological character of bands. Specifically, we compare distinct atomic limit phases (band representations) that share the same irreducible representations (irreps) at all points in the Brillouin zone and, therefore, appear equivalent in a classification based on eigenvalues. We derive examples where such “irrep-equivalent” phases can be distinguished by a quantized Berry phase or generalization thereof. These examples constitute a generalization of the Su-Schrieffer-Heeger chain: neither phase is topological, in the sense that localized Wannier functions exist, yet there is a topological obstruction between them. We refer to two phases as “Berry obstructed atomic limits” if they have the same irreps, but differ by Berry phases. This is a distinct notion from eigenvalue obstructed atomic limits, which differ in their symmetry irreps at some point in the Brillouin zone. We compute exhaustive lists of elementary band representations that are irrep equivalent, in all space groups, with and without time-reversal symmetry and spin-orbit coupling, and use group theory to derive a set of necessary conditions for irrep equivalence. Finally, we conjecture, and in some cases prove, that irrep-equivalent elementary band representations that are not equivalent can be distinguished by a topological invariant.

36 MATERIALS SCIENCE↗
DOE OSTI2015

MO-G-304-02: Knowledge Based DVH Prediction Using a Geometric Dose Transform

Purpose: To demonstrate a novel method for predicting patient dose-volume histograms (DVHs) using a prior database of optimized radiotherapy treatment plans. Such predicted DVHs could be useful for automating treatment planning. Methods: Our initial demonstration utilized a database of 100 prostate intensity-modulated radiotherapy (IMRT) data-sets. Each data-set contained a CT image with contours of the planning target volume (PTV), rectum, and bladder, the parameters of a clinically approved IMRT plan, and a corresponding simulated dose distribution. We applied a novel geometric transformation to remove the influence of the PTV size, shape, and location on the dose distribution. We termed the transformed distribution the geometrically normalized dose distribution (GNDD). This normalization transform was applied to 80 data-sets randomly selected from the database, and a population GNDD was computed as the average. Next, the population GNDD was mapped onto each of the remaining 20 patient datasets using the reverse of the geometric normalization transform, and predicted DVHs were calculated from the reverse transformed dose distributions (GNDD-DVHs). In addition, a state of the art machine learning based method from the literature was tested for comparison. Results: DVH prediction accuracy was quantified by calculating the relative root mean squared error (rRMSE) on predicted DVHs for the 20 test patients using their known DVHs. For bladder, rectum, and PTV average rRMSEs for the GNDD method were 9.7 ± 4.2%, 13.9 ± 6.0%, and 2.3 ± 0.5% respectively. Prediction results using GNDD were roughly equivalent to that from the machine learning method. Conclusion: We developed a new method for predicting DVH curves from a database of prior patient plans. We demonstrated that our simple approach achieves accuracy comparable to a method using a complicated machine learning based approach.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Variety of the Pulsed Magnetization Reversal of an Inhomogeneous Lattice of Anisotropic Nanoparticles

The responses of the magnetic moment of an isolated nanoparticle having a uniaxial anisotropy and the magnetic moment of a planar lattice made of such nanoparticles to a Gaussian magnetic field pulse are studied by computer simulation. The influence of the anisotropy and the field pulse parameters on the precession dynamics is investigated. The periodic dependence of the response time and the final orientation of the magnetic moments on the pulse duration is revealed and analyzed. For a lattice consisting of different types of nanoparticles, the number of final lattice configurations induced by pulsed magnetization reversal is shown to be larger than the number of the types of nanoparticles more than twofold.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Toward the Development of a High-Voltage Mg Cathode Using a Chromium Sulfide Host

Development of Mg-ion batteries as advanced electrochemical energy storage systems relies on the design and discovery of high-voltage positive electrode (cathode) materials. To date, a variety of sulfide cathodes have been reported (e.g., Mg x Mo 6 S 8 , Mg x Ti 2 S4, etc.), but the voltages of these materials are too low to prepare a high energy density Mg cell. Theoretical computations predicted that Mg x Cr 2 S 4 operating with the high-voltage Cr 3+/4+ redox couple would serve as a suitable cathode candidate, but experimental attempts to extract Mg 2+ from the lattice have been largely unsuccessful. Here, we show that reversible electrochemical activity within a thiospinel framework (AB 2 S 4 ) relies on a redox-active transition metal present in the B site; otherwise, anionic redox activity triggers decomposition of the spinel structure. Since Cr and S states are highly coupled in MgCr 2 S 4 , the Cr 3+/4+ redox couple is inaccessible so that reversible (de)intercalation of Mg 2+ cannot occur and charging leads to dissolution of the active material. These findings point to an insufficiency in the screening criteria previously used to identify MgCr 2 S 4 as a promising Mg cathode. Thus, a computable descriptor based on the electronic structure of the discharged material is proposed to predict the prevalence of cation vs anion redox and improve future surveys of potential candidates. It is unlikely that the high-voltage Cr redox couple will be accessible to oxidation in the presence of sulfur within the restrictions of a spinel framework; however, it is possible that a suitable layered Mg x CrS 2 structure could serve as a reversible high-voltage Mg cathode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
DOE OSTI2024

In-plane Wilson loop for measurement of quantized non-Abelian Berry flux

Band topology of anomalous quantum Hall insulators can be precisely addressed by computing the Chern numbers of constituent nondegenerate bands, describing the presence of quantized, Abelian Berry flux through the two-dimensional Brillouin zone. Can Berry flux be captured for the SU (2) Berry connection of two -fold degenerate bands in spinful materials preserving space -inversion ($\mathscr{P}$) and time -reversal ($\mathscr{T}$) symmetries without detailed knowledge of underlying basis? We address this question by investigating the correspondence between a non -Abelian generalization of Stokes' theorem and the manifestly gauge -invariant eigenvalues of Wilson loops computed along in -plane contours which preserve the underlying crystalline symmetry. The importance of this correspondence is elucidated by performing natural number resolved classification of ab initio band structures of three-dimensional, Dirac materials. Further, our work underscores how identification of quantized Berry flux, both Abelian and non -Abelian, offers a unified framework for addressing first -order and higher -order topology of insulators and semimetals.

74 ATOMIC AND MOLECULAR PHYSICS↗