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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Qubit Regularization and Qubit Embedding Algebras

Qubit regularization is a procedure to regularize the infinite dimensional local Hilbert space of bosonic fields to a finite dimensional one, which is a crucial step when trying to simulate lattice quantum field theories on a quantum computer. When the qubit-regularized lattice quantum fields preserve important symmetries of the original theory, qubit regularization naturally enforces certain algebraic structures on these quantum fields. We introduce the concept of qubit embedding algebras (QEAs) to characterize this algebraic structure associated with a qubit regularization scheme. We show a systematic procedure to derive QEAs for the O(N) lattice spin models and the SU(N) lattice gauge theories. While some of the QEAs we find were discovered earlier in the context of the D-theory approach, our method shows that QEAs are far richer. A more complete understanding of the QEAs could be helpful in recovering the fixed points of the desired quantum field theories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Triple Excitations in Green’s Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory

Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of describing higher correlation effects. Ideally, such a chosen fragment should contain multiple orbitals responsible for the chemical and physical behavior of the compound. Handling a large number of chosen orbitals presents a very significant challenge for the current generation of solvers used in the physics and chemistry community. Here, we develop a Green’s function coupled cluster singles doubles and triples (GFCCSDT) solver that can be used for a quantitative description in both molecules and solids. This solver allows us to treat orbital spaces that are inaccessible to other accurate solvers. At the same time, GFCCSDT maintains high accuracy of the resulting self-energy. Moreover, in conjunction with the GFCCSD solver, it allows us to test the systematic convergence of computational studies. Developing the CC family of solvers paves the road to fully systematic Green’s function embedding calculations in solids. In this paper, we focus on the investigation of GFCCSDT self-energies for a strongly correlated problem of SrMnO 3 solid. Subsequently, we apply this solver to solid MnO showing that an approximate variant of GFCCSDT is capable of yielding a high accuracy orbital resolved spectral function.

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

Investigating the Chinese postman problem on a quantum annealer

The recent availability of quantum annealers has fueled a new area of information technology where such devices are applied to address practically motivated and computationally difficult problems with hardware that exploits quantum mechanical phenomena. D-Wave annealers are promising platforms to solve these problems in the form of quadratic unconstrained binary optimization. Here we provide a formulation of the Chinese postman problem that can be used as a tool for probing the local connectivity of graphs and networks. We treat the problem classically with a tabu algorithm and simulated annealing, and using a D-Wave device. The efficiency of quantum annealing with respect to the simulated annealing has been demonstrated using the optimal time to solution metric. We systematically analyze computational parameters associated with the specific hardware. Our results clarify how the interplay between the embedding due to limited connectivity of the Chimera graph, the definition of logical qubits, and the role of spin-reversal controls the probability of reaching the expected solution

36 MATERIALS SCIENCE↗
DOE OSTI2020

The second-generation Shifted Boundary Method and its numerical analysis

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we present enhanced variational SBM formulations for the Poisson and Stokes problems with improved flexibility and robustness. These simplified variational forms allow to relax some of the assumptions required by the mathematical proofs of stability and convergence of earlier implementations. First, we show that these new SBM implementations can be proved asymptotically stable and convergent even without the rather restrictive assumption that the inner product between the normals to the true and surrogate boundaries is positive. Second, we show that it is not necessary to introduce a stabilization term involving the tangential derivatives of the solution at Dirichlet boundaries, therefore avoiding the calibration of an additional stabilization parameter. Finally, we prove enhanced L 2 -estimates without the cumbersome assumption – of earlier proofs – that the surrogate domain is convex. Instead we rely on a conventional assumption that the boundary of the true domain is smooth, which can also be replaced by requiring convexity of the true domain. The aforementioned improvements open the way to a more general and efficient implementation of the Shifted Boundary Method, particularly in complex three-dimensional geometries. We complement these theoretical developments with numerical experiments in two and three dimensions.

42 ENGINEERING↗
DOE OSTI2025

Molecular property prediction for very large databases with natural language processing: a case study in ionic liquid design

The prospect of using artificial intelligence (AI) to accurately screen very large databases of compounds for multiple properties has yet to be realized. Here, we explore this possibility using ionic liquids (ILs) which offer unique physicochemical properties and excellent tunability, making them highly versatile solvents for various research applications. Screening millions of potential ILs for the best perfomance for use in specific tasks with experimental methods alone however, is impractical. Further, traditional’ physics-based computational chemistry is hindered by high computational cost. To address this challenge, we leverage a natural language processing (NLP)-based molecular embedding technique with advanced machine learning (ML) models to predict seven key IL properties: viscosity, density, ionic conductivity, surface tension, melting temperature, toxicity, and water solubility. Comprehensive datasets for these properties are obtained, then NLP featurization with Mol2vec is compared with other featurization techniques such as 2D Morgan fingerprints, and 3D quantum chemistry-derived sigma profiles. NLP-based featurization exhibited the best predictive performance, achieving the highest R 2 and lowest RMSE values for all the studied IL properties. Further, we present case studies of how ILs might be screened using combined property criteria for practical cases – lignocellulosic biomass processing, CO 2 capture, and optimal electrolytes for batteries – screening a novel database of ∼10.6 million generated feasible ILs. The results introduce NLP as a powerful tool for engineering many designer solvents with desirable properties for task specific applications.

Mohan, Mood [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2022

ImpactX v0.1

ImpactX is the next generation of the IMPACT-Z code. It is a s-based simulation code for modeling intense beams in particle accelerators using symplectic tracking methods and includes collective effects. It is multi-node parallel and supports modern compute hardware such as GPUs, modern algorithms such as mesh-refinement and realistic geometries (embedded boundaries).

Huebl, Axel↗
NASA NTRS1975

Calculations of unsteady turbulent boundary layers with flow reversal

The results are presented of a series of computational experiments aimed at studying the characteristics of time-dependent turbulent boundary layers with embedded reversed-flow regions. A calculation method developed earlier was extended to boundary layers with reversed flows for this purpose. The calculations were performed for an idealized family of external velocity distributions, and covered a range of degrees of unsteadiness. The results confirmed those of previous studies in demonstrating that the point of flow reversal is nonsingular in a time-dependent boundary layer. A singularity was observed to develop downstream of reversal, under certain conditions, accompanied by the breakdown of the boundary-layer approximations. A tentative hypothesis was advanced in an attempt to predict the appearance of the singularity, and is shown to be consistent with the calculated results.

Nash, J. F.↗
NASA NTRS1985

The equilibrium structure of thin magnetic flux tubes. I

A model atmosphere within a thin magnetic flux tube that is embedded in an arbitrarily stratified medium is presently constructed by solving the radiative transfer equation in the two-stream approximation for gray opacity, under the assumption that the magnetic field is sufficiently strong to warrant the neglect of both thermal conduction and convective diffusion; energy inside the flux tube therefore being transported solely by radiation. The structure of the internal atmosphere is determined on the basis of the hydrostatic and radiative equilibrium conditions of the tube embedded in an external atmosphere. The gas temperature along the axis of the tube is computed, and the geometry of the flux tube is determined on the basis of magnetic flux conservation and total pressure equilibrium.

Ferrari, A.↗
NASA NTRS1989

A variable-gain output feedback control design methodology

A digital control system design technique is developed in which the control system gain matrix varies with the plant operating point parameters. The design technique is obtained by formulating the problem as an optimal stochastic output feedback control law with variable gains. This approach provides a control theory framework within which the operating range of a control law can be significantly extended. Furthermore, the approach avoids the major shortcomings of the conventional gain-scheduling techniques. The optimal variable gain output feedback control problem is solved by embedding the Multi-Configuration Control (MCC) problem, previously solved at ICS. An algorithm to compute the optimal variable gain output feedback control gain matrices is developed. The algorithm is a modified version of the MCC algorithm improved so as to handle the large dimensionality which arises particularly in variable-gain control problems. The design methodology developed is applied to a reconfigurable aircraft control problem. A variable-gain output feedback control problem was formulated to design a flight control law for an AFTI F-16 aircraft which can automatically reconfigure its control strategy to accommodate failures in the horizontal tail control surface. Simulations of the closed-loop reconfigurable system show that the approach produces a control design which can accommodate such failures with relative ease. The technique can be applied to many other problems including sensor failure accommodation, mode switching control laws and super agility.

Halyo, Nesim↗
NASA NTRS1992

Spatial operator factorization and inversion of the manipulator mass matrix

This paper advances two linear operator factorizations of the manipulator mass matrix. Embedded in the factorizations are many of the techniques that are regarded as very efficient computational solutions to inverse and forward dynamics problems. The operator factorizations provide a high-level architectural understanding of the mass matrix and its inverse, which is not visible in the detailed algorithms. They also lead to a new approach to the development of computer programs or organize complexity in robot dynamics.

Rodriguez, Guillermo↗
NASA NTRS1991

Knowledge-based processing for aircraft flight control

The purpose is to develop algorithms and architectures for embedding artificial intelligence in aircraft guidance and control systems. With the approach adopted, AI-computing is used to create an outer guidance loop for driving the usual aircraft autopilot. That is, a symbolic processor monitors the operation and performance of the aircraft. Then, based on rules and other stored knowledge, commands are automatically formulated for driving the autopilot so as to accomplish desired flight operations. The focus is on developing a software system which can respond to linguistic instructions, input in a standard format, so as to formulate a sequence of simple commands to the autopilot. The instructions might be a fairly complex flight clearance, input either manually or by data-link. Emphasis is on a software system which responds much like a pilot would, employing not only precise computations, but, also, knowledge which is less precise, but more like common-sense. The approach is based on prior work to develop a generic 'shell' architecture for an AI-processor, which may be tailored to many applications by describing the application in appropriate processor data bases (libraries). Such descriptions include numerical models of the aircraft and flight control system, as well as symbolic (linguistic) descriptions of flight operations, rules, and tactics.

Painter, John H.↗
NASA NTRS1995

How far away is plug 'n' play? Assessing the near-term potential of sonification and auditory display

The commercial music industry offers a broad range of plug 'n' play hardware and software scaled to music professionals and scaled to a broad consumer market. The principles of sound synthesis utilized in these products are relevant to application in virtual environments (VE). However, the closed architectures used in commercial music synthesizers are prohibitive to low-level control during real-time rendering, and the algorithms and sounds themselves are not standardized from product to product. To bring sound into VE requires a new generation of open architectures designed for human-controlled performance from interfaces embedded in immersive environments. This presentation addresses the state of the sonic arts in scientific computing and VE, analyzes research challenges facing sound computation, and offers suggestions regarding tools we might expect to become available during the next few years. A list of classes of audio functionality in VE includes sonification -- the use of sound to represent data from numerical models; 3D auditory display (spatialization and localization, also called externalization); navigation cues for positional orientation and for finding items or regions inside large spaces; voice recognition for controlling the computer; external communications between users in different spaces; and feedback to the user concerning his own actions or the state of the application interface. To effectively convey this considerable variety of signals, we apply principles of acoustic design to ensure the messages are neither confusing nor competing. We approach the design of auditory experience through a comprehensive structure for messages, and message interplay we refer to as an Automated Sound Environment. Our research addresses real-time sound synthesis, real-time signal processing and localization, interactive control of high-dimensional systems, and synchronization of sound and graphics.

Bargar, Robin↗
NASA NTRS1995

Microgravity and Charge Transfer in the Neuronal Membrane: Implications for Computational Neurobiology

Evidence from natural and artificial membranes indicates that the neural membrane is a liquid crystal. A liquid-to-gel phase transition caused by the application of superposed electromagnetic fields to the outer membrane surface releases spin-correlated electron pairs which propagate through a charge transfer complex. The propagation generates Rydberg atoms in the lipid bilayer lattice. In the present model, charge density configurations in promoted orbitals interact as cellular automata and perform computations in Hilbert space. Due to the small binding energies of promoted orbitals, their automata are highly sensitive to microgravitational perturbations. It is proposed that spacetime is classical on the Rydberg scale, but formed of contiguous moving segments, each of which displays topological equivalence. This stochasticity is reflected in randomized Riemannian tensor values. Spacetime segments interact with charge automata as components of a computational process. At the termination of the algorithm, an orbital of high probability density is embedded in a more stabilized microscopic spacetime. This state permits the opening of an ion channel and the conversion of a quantum algorithm into a macroscopic frequency code.

Wallace, Ron↗
NASA NTRS2004

Tunable-Bandwidth Filter System

A tunable-bandwidth filter system (TBFS), now undergoing development, is intended to be part of a remote sensing multispectral imaging system that will operate in the visible and near infrared spectral region (wavelengths from 400 to 900 nm). Attributes of the TBFS include rapid tunability of the pass band over a wide wavelength range and high transmission efficiency. The TBFS is based on a unique integration of two pairs of broadband Raman reflection holographic filters with two rotating spherical lenses. In experiments, a prototype of the TBFS, was shown to be capable of spectral sampling of images in the visible range over a 200 nm spectral range with a spectral resolution of 30 nm. The figure depicts the optical layout of a prototype of the TBFS as part of a laboratory multispectral imaging system for the spectral sampling of color test images in two orthogonal polarizations. Each pair of broadband Raman reflection holographic filters is mounted at an equatorial plane between two halves of a spherical lens. The two filters in each pair are characterized by steep spectral slopes (equivalently, narrow spectral edges), no ripple or side lobes in their pass bands, and a few nanometers of non-overlapping wavelength range between their pass bands. Each spherical lens and thus the filter pair within it is rotated in order to rapidly tune its pass band. The rotations of are effected by electronically controlled, programmable, high-precision rotation stages. The rotations are coordinated by electronic circuits operating under overall supervision of a personal computer in order to obtain the desired variation of the overall pass bands with time. Embedding the filters inside the spherical lenses increases the range of the hologram incidence angles, making it possible to continuously tune the pass and stop bands of the filters over a wider wavelength range. In addition, each spherical lens also serves as part of the imaging optics: The telephoto lens focuses incoming light to a field stop that is also a focal point of each spherical lens. A correcting lens in front of the field stop compensates for the spherical aberration of the spherical lenses. The front surface of each spherical lens collimates the light coming from the field stop. After the collimated light passes through the filter in the spherical lens, the rear surface of the lens focuses the light onto a charge-coupled-device image detector.

Bailey, John W.↗
NASA NTRS2006

Tunable-Bandwidth Filter System

A tunable-bandwidth filter system (TBFS), now undergoing development, is intended to be part of a remote-sensing multispectral imaging system that will operate in the visible and near infrared spectral region (wavelengths from 400 to 900 nm). Attributes of the TBFS include rapid tunability of the pass band over a wide wavelength range and high transmission efficiency. The TBFS is based on a unique integration of two pairs of broadband Raman reflection holographic filters with two rotating spherical lenses. In experiments, a prototype of the TBFS was shown to be capable of spectral sampling of images in the visible range over a 200-nm spectral range with a spectral resolution of .30 nm. The figure depicts the optical layout of a prototype of the TBFS as part of a laboratory multispectral imaging system for the spectral sampling of color test images in two orthogonal polarizations. Each pair of broadband Raman reflection holographic filters is mounted at an equatorial plane between two halves of a spherical lens. The two filters in each pair are characterized by steep spectral slopes (equivalently, narrow spectral edges), no ripple or side lobes in their pass bands, and a few nanometers of non-overlapping wavelength range between their pass bands. Each spherical lens and thus the filter pair within it is rotated in order to rapidly tune its pass band. The rotations of the lenses are effected by electronically controlled, programmable, high-precision rotation stages. The rotations are coordinated by electronic circuits operating under overall supervision of a personal computer in order to obtain the desired variation of the overall pass bands with time. Embedding the filters inside the spherical lenses increases the range of the hologram incidence angles, making it possible to continuously tune the pass and stop bands of the filters over a wider wavelength range. In addition, each spherical lens also serves as part of the imaging optics: The telephoto lens focuses incoming light to a field stop that is also a focal point of each spherical lens. A correcting lens in front of the field stop compensates for the spherical aberration of the spherical lenses. The front surface of each spherical lens collimates the light coming from the field stop. After the collimated light passes through the filter in the spherical lens, the rear surface of the lens focuses the light onto a charge-coupled-device image detector.

Aye, Tin↗
NASA NTRS2021

Adaptive Aerostructures for Revolutionary Civil Supersonic Transportation

To enable commercially viable civil supersonic transport (SST) aircraft, innovative solutions must be developed to meet noise and efficiency requirements for overland flight. This research effort consists of a multidisciplinary team of academic and industrial experts exploring for the first time the potential of small real-time geometric outer mold line (OML) reconfigurations to minimize sonic boom signatures and aircraft drag in response to changing ambient conditions, thereby enabling noise-compliant overland supersonic flight. The team utilizes recent advances in supersonic computational fluid dynamic (CFD) methods, new noise prediction tools, and new design approaches to consider embedded highly energy-dense shape memory alloy (SMA) actuators for local shape modifications to an SST aircraft leading to optimal low boom signature and low drag in different environments. This university-led program will provide strategic leadership toward technology convergence that advances NASA's Aerospace Research Mission Directorate's (ARMD) research objectives with regard to Thrust 2: “Innovation in Commercial Supersonic Aircraft” by exploring for the first time enabling low-boom operation across a range of flight conditions via structural adaptivity, and will promote education of the next generation of engineers. The overall research strategy is to pursue three critical areas: the design of configurations for reducing boom, SMA material development and modeling, and technology feasibility demonstration in a relevant environment. Initially, the team will identify potential applications where structure or geometry adaptivity provides a benefit in noise or drag across the entire flight envelope. For selected applications/structural locations, required OML geometry changes will be determined based on analysis of sonic boom ground signature and drag reduction using new design tools, trade studies, and atmospheric sensing techniques. Designs will be developed and evaluated against requirements on loading, stroke length, and operational temperature. New alloy formulations will be developed tailored for both autonomous and controlled actuation modes. As the SMA material development matures, integrated system-level factors will be investigated. Optimized designs for small-scale distributed adaptivity applications of maximum benefit will then be matured and tested, moving toward demonstration of the innovative technology approaches at a TRL 4-5 and showing that sonic booms can be reduced by reconfiguration on demand.

Koushik Datta↗
DOE OSTI2024

Active doping controls the mode of failure in dense colloidal gels

Mechanical properties of disordered materials are governed by their underlying free energy landscape. In contrast to external fields, embedding a small fraction of active particles within a disordered material generates nonequilibrium internal fields, which can help to circumvent kinetic barriers and modulate the free energy landscape. In this work, we investigate through computer simulations how the activity of active particles alters the mechanical response of deeply annealed polydisperse colloidal gels. We show that the “swim force” generated by the embedded active particles is responsible for determining the mode of mechanical failure, i.e., brittle vs. ductile. We find, and theoretically justify, that at a critical swim force the mechanical properties of the gel decrease abruptly, signaling a change in the mode of mechanical failure. The weakening of the elastic modulus above the critical swim force results from the change in gel porosity and distribution of attractive forces among gel particles, while below the critical swim force, the ductility enhancement is caused by an increase of gel structural disorder. Above the critical swim force, the gel develops a pronounced heterogeneous structure characterized by multiple pore spaces, and the mechanical response is controlled by dynamical heterogeneities. We contrast these results with those of a simulated monodisperse gel that exhibits a nonmonotonic trend of ductility modulation with increasing swim force, revealing a complex interplay between the gel energy landscape and embedded activity.

Zhou, Tingtao (ORCID:000000021766719X)↗