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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 505 records · Page 28

Noise-Directed Adaptive Remapping for Integer Optimization: from qubits to (encoded) qudits

We extend Noise-Directed Adaptive Remapping (NDAR), a recently proposed heuristic meta-algorithm that leverages device noise as a computational resource, to optimization problems over discrete (integer) domains. While originally introduced for unconstrained binary optimization, the proposed generalization introduces additional gauge degrees of freedom at the logical level, such that the gauge transformation applied at each iteration is no longer unique, allowing tailoring to particular encodings or quantum hardware. We identify encoding-dependent requirements for NDAR beyond binary domains: feasibility of the noise attractor, existence of compatible gauge transformations that preserve an efficiently implementable circuit family, and a systematic way to select the transform to apply at each step. We analyze these criteria for qudit-native and for binary, one-hot, and domain-wall qubit encodings, using the Max-k-colorable subgraph problem as a running example. We demonstrate that these encodings can exhibit distinct advantages and tradeoffs when integrated within the NDAR framework, particularly in how noise-induced dynamics interact with the solution landscape and choice of encoding. Our results indicate that NDAR-guided noise considerations provide a new criterion for comparing device-level encoding choices for quantum optimization. Finally, we outline directions toward experimental realization in superconducting qudit devices and further algorithmic improvements.

Hadfield, Stuart [RIACS, Mtn. View] (ORCID:0000000↗

Pressure filtration of ceramic pastes. 4: Treatment of experimental data

The use of data processing method based on the algorithm proposed by Kalman and its application to the filtration process at constant pressure are described, as well as the advantages of this method. This technique is compared to the least squares method. The operation allows the precise parameter adjustment of the equation in direct relationship to the specific resistance of the cake.

Torrecillas, A. S.↗

An algorithm for chlorophyll using first difference transformations of AVIRIS reflectance spectra

Experimental results have shown the existence of a strong relationship between chlorophyll alpha concentration and remote sensing reflectance measured at lake level with a high resolution spectroradiometer. The objective of our study was to investigate the relationship between surface chlorophyll alpha concentration at Mono Lake and water reflectance retrieved from Airborne Visible - Infrared Imaging Spectrometer (AVIRIS) data obtained in october 7, 1992. AVIRIS data were atmospherically corrected as described by Green et al. A description of the lake-level sampling is found in Melack and Gastil. The relationship between chlorophyll concentration and both the single band reflectance and the first difference transformation of the reflectance spectra for the first 40 AVIRIS spectral bands (400 nm to 740 nm) was examined. The relationship was then used to produce a map of the surface chlorophyll distribution.

Novo, Evlyn↗

Variational approach to quantum state tomography based on maximal entropy formalism

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct, with high fidelity, the quantum states of a quantum system. From an experiment on a real quantum device, one can obtain the mean measurement values of different operators. With such data as input, in this report we employ the maximal entropy formalism to construct the least biased mixed quantum state that is consistent with the given set of expectation values. Even though, in principle, the reported formalism is quite general and should work for an arbitrary set of observables, in practice we shall demonstrate the efficacy of the algorithm on an informationally complete (IC) set of Hermitian operators. Such a set possesses the advantage of uniquely specifying a single quantum state from which the experimental measurements have been sampled and hence renders the rare opportunity not only to construct a least-biased quantum state but even replicate the exact state prepared experimentally within a preset tolerance. Here, the primary workhorse of the algorithm is reconstructing an energy function which we designate as the effective Hamiltonian of the system, and parameterizing it with Lagrange multipliers, according to the formalism of maximal entropy. These parameters are thereafter optimized variationally so that the reconstructed quantum state of the system converges to the true quantum state within an error threshold. To this end, we employ a parameterized quantum circuit and a hybrid quantum-classical variational algorithm to obtain such a target state, making our recipe easily implementable on a near-term quantum device.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Path planning by querying persistent stores of trajectory segments

We introduce an algorithm for path planning (long duration) paths of dynamical systems, given a persistent object store containing suitable collections of short duration trajectory segments. We also describe experimental results from a proof-of-concept implementation of the algorithm. The basic idea is to interpret a path planning algorithm as a suitable query on a persistent object store consisting of short duration trajectory segments. The query returns a concatenation of short duration trajectory segments which is close to the desired path. The needed short duration segments are computed by using a divide and conquer algorithm to break up the original path into shorter paths; each shorter path is then matched to a nearby trajectory segment which is part of the persistent object store by using a suitable index function.

Grossman, Robert L.↗

Performance seeking controls

A performance logic algorithm (PSL) was developed to optimize the performance of propulsion systems for component and sensor degradations by monitoring the performance of the engine system and minimizing thrust specific fuel consumption (TSFC) while retaining a constant engine net thrust. Engine constraints such as surge margin, speed, pressure, and temperature are observed. The PSL algorithm was applied to the quiet, clean, short haul experimental engine. Engine control set points were modified for component degradations in order to restore the nominal net thrust. Results show convergence to the optimum value can be obtained within 60 to 90 seconds, which makes the program acceptable to on line operation with present state of the art minicomputers. Tests indicate that in most cases the PSL algorithm offers some improvement in thrust specific fuel consumption over the manual throttle.

Seldner, K.↗

Noise Robustness and Experimental Demonstration of a Quantum Generative Adversarial Network for Continuous Distributions

Abstract The potential advantage of machine learning in quantum computers is a topic of intense discussion in the literature. Theoretical, numerical, and experimental explorations will most likely be required to understand its power. There have been different algorithms proposed to exploit the probabilistic nature of variational quantum circuits for generative modeling. In this paper, a hybrid architecture for quantum generative adversarial networks (QGANs) is employed and their robustness in the presence of noise is studied. A simple way of adding different types of noise to the quantum generator circuit is devised, and the noisy hybrid QGANs (HQGANs) are simulated numerically to learn continuous probability distributions, and to show that the performance of HQGANs remains unaffected. The effect of different parameters on the training time is also investigated to reduce the computational scaling of the algorithm and simplify its deployment on a quantum computer. The training on Rigetti's Aspen‐4‐2Q‐A quantum processing unit is then performed, and the results from the training are presented. The authors' results pave the way for experimental exploration of different quantum machine learning algorithms on noisy intermediate‐scale quantum devices.

Anand, Abhinav↗

The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

Significant progress has been made in the field of a priori crystal structure prediction, with a number of recent remarkable success stories. Herein, we briefly outline the methods that have been developed for finding the global minimum structure and interesting local minima without the need for experimental information. Focus is placed on describing the XTALOPT evolutionary algorithm (EA) developed in our group towards this end. XTALOPT is published under well-known open-source licenses, and the EA searches can be analyzed via the AVOGADRO chemical editor and visualizer. We describe new algorithmic developments that have made it possible to predict the structures of ever-more complex crystalline lattices. Benchmark tests, which clearly illustrate how the new developments improve the success rate and accelerate the discovery of the global minimum structure, are carried out. Lastly, we describe how XTALOPT has been employed to predict novel ternary hydrides that have the propensity for high-temperature superconductivity under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coherent Optical Receiver for PPM Signals under Atmospheric Turbulence

Adaptive combining of experimentally obtained heterodyned pulse position modulated (PPM) signals with pulse-to-pulse coherence in the presence of simulated spatial distortions resembling atmospheric turbulence is demonstrated. The adaptively combined PPM signals are phased up via an LMS algorithm suitably optimized to operate with PPM in the presence of additive shot-noise. A convergence analysis of the algorithm is presented, and results with both, computer simulated and experimentally obtained PPM signals are analyzed.

coherent detection↗

Adaptive Combining of Coherently Detected PPM Signals in the Presence of Atmospheric Turbulence

Adaptive combining of experimentally obtained heterodyned pulse position modulated (PPM) signals with pulse-to-pulse coherence, in the presence of simulated spatial distortions resembling atmospheric turbulence, is demonstrated. The adaptively combined PPM signals are phased up via an LMS algorithm suitably optimized to operate with PPM in the presence of additive shot-noise. A convergence study of the algorithm is presented, and results with both computer simulated and experimentally obtained PPM signals are presented and analyzed.

pulse position modulation (PPM)↗

Four-dimensional guidance algorithms for aircraft in an air traffic control environment

Theoretical development and computer implementation of three guidance algorithms are presented. From a small set of input parameters the algorithms generate the ground track, altitude profile, and speed profile required to implement an experimental 4-D guidance system. Given a sequence of waypoints that define a nominal flight path, the first algorithm generates a realistic, flyable ground track consisting of a sequence of straight line segments and circular arcs. Each circular turn is constrained by the minimum turning radius of the aircraft. The ground track and the specified waypoint altitudes are used as inputs to the second algorithm which generates the altitude profile. The altitude profile consists of piecewise constant flight path angle segments, each segment lying within specified upper and lower bounds. The third algorithm generates a feasible speed profile subject to constraints on the rate of change in speed, permissible speed ranges, and effects of wind. Flight path parameters are then combined into a chronological sequence to form the 4-D guidance vectors. These vectors can be used to drive the autopilot/autothrottle of the aircraft so that a 4-D flight path could be tracked completely automatically; or these vectors may be used to drive the flight director and other cockpit displays, thereby enabling the pilot to track a 4-D flight path manually.

Pecsvaradi, T.↗

Application of a Navier-Stokes Solver to the Analysis of Multielement Airfoils and Wings Using Multizonal Grid Techniques

A computational study was performed to determine the predictive capability of a Reynolds averaged Navier-Stokes code (CFL3D) for two-dimensional and three-dimensional multielement high-lift systems. Three configurations were analyzed: a three-element airfoil, a wing with a full span flap and a wing with a partial span flap. In order to accurately model these complex geometries, two different multizonal structured grid techniques were employed. For the airfoil and full span wing configurations, a chimera or overset grid technique was used. The results of the airfoil analysis illustrated that although the absolute values of lift were somewhat in error, the code was able to predict reasonably well the variation with Reynolds number and flap position. The full span flap analysis demonstrated good agreement with experimental surface pressure data over the wing and flap. Multiblock patched grids were used to model the partial span flap wing. A modification to an existing patched- grid algorithm was required to analyze the configuration as modeled. Comparisons with experimental data were very good, indicating the applicability of the patched-grid technique to analyses of these complex geometries.

Jones, Kenneth M.↗

Applications of Autonomous Data Collection and Active Learning

Advances in sensors and robotics have dramatically improved the diversity of experimental approaches available to the materials community. Autonomous data collection platforms, either custom-made or commercially available, provide researchers with novel tools with which to probe materials behavior and perform advanced materials characterization. The application of novel control algorithms and active learning approaches can create much more robust experimental data, or can be used to improve the performance of existing characterization tools. Five papers within this special topic focus on experimental and computational methodologies for use in automatic data collection routines for materials characterization. From novel platforms for materials discovery to new statistical frameworks for assessing the autonomous experimentation process, these five papers highlight the diverse range of applications of automation for advancing materials science.

36 MATERIALS SCIENCE↗

Atomic-scale characterization of (electro-)catalysts and battery materials by atom probe tomography

To optimise the performance of heterogeneous (electro-)catalysts and battery electrodes, it is essential to establish the structure-property relationships. This can only be achieved by obtaining a full three-dimensional (3D) characterisation of atomic-scale structure and chemistry of these advanced materials. Atom probe tomography (APT) can provide unique insights into 3D elemental distribution, including low atomic mass elements, with sub-nanometer spatial resolution. Despite its superior chemical analytical capability and spatial resolution, APT has limited applications for sustainable energy materials due to technical and analytical challenges. The recent developments in experimental setups, sample preparation methods and data analysis algorithms have opened the door to the possibility of analysing heterogeneous (electro-)catalysts and battery electrodes. This perspective provides an overview of these developments, exemplified by recent achievements of analyzing model heterogeneous model (electro-)catalysts, nanoparticles, zeolites, MOFs and Li-ion battery electrodes, followed by a discussion of limitations, opportunities, and potentials of APT for future scientific exploration.

atom probe tomography↗

Diffraction data from aerosolized Coliphage PR772 virus particles imaged with the Linac Coherent Light Source

Single Particle Imaging (SPI) with intense coherent X-ray pulses from X-ray free-electron lasers (XFELs) has the potential to produce molecular structures without the need for crystallization or freezing. Here we present a dataset of 285,944 diffraction patterns from aerosolized Coliphage PR772 virus particles injected into the femtosecond X-ray pulses of the Linac Coherent Light Source (LCLS). Additional exposures with background information are also deposited. The diffraction data were collected at the Atomic, Molecular and Optical Science Instrument (AMO) of the LCLS in 4 experimental beam times during a period of four years. The photon energy was either 1.2 or 1.7 keV and the pulse energy was between 2 and 4 mJ in a focal spot of about 1.3 μm x 1.7 μm full width at half maximum (FWHM). The X-ray laser pulses captured the particles in random orientations. The data offer insight into aerosolised virus particles in the gas phase, contain information relevant to improving experimental parameters, and provide a basis for developing algorithms for image analysis and reconstruction.

59 BASIC BIOLOGICAL SCIENCES↗

Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li 2 Ni 3 B, and Li 2 NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li 2 NiB compounds have great potential as anode materials for lithium batteries. The Li 2 Ni 3 B compound with the space group P4 3 32 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi 6 , which is isostructural to two noncentrosymmetric superconductors Li 2 Pd 3 B and Li 2 Pt 3 B. While we were unable to experimentally confirm the Li 2 Ni 3 B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.

36 MATERIALS SCIENCE↗