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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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Work in the following areas is discussed: plasma physics of the auroral acceleration region; electrodynamic coupling as a function of substorm phase and interplanetary magnetic field (IMF) direction; and particle injection in the magnetospheric cusp.
The use of Navier-Stokes CFD codes to predict the internal flow field environment in a solid rocket motor is a very important analysis element during the design phase of a motor development program. These computational flow field solutions uncover a variety of potential problems associated with motor performance as well as suggesting solutions to these problems. CFD codes have also proven to be of great benefit in explaining problems associated with operational motors such as in the case of the pressure spike problem with the STS-54B flight motor. This paper presents results from analyses involving both motor design support and problem resolution. The issues discussed include the fluid dynamic/mechanical stress coupling at field joints relative to significant propellant deformations, the prediction of axial and radial pressure gradients in the motor associated with motor performance and propellant mechanical loading, the prediction of transition of the internal flow in the motor associated with erosive burning, the accumulation of slag at the field joints and in the submerged nozzle region, impingement of flow on the nozzle nose, and pressure gradients in the nozzle region of the motor. The analyses presented in this paper have been performed using a two-dimensional axisymmetric model. Fluent/BFC, a three dimensional Navier-Stokes flow field code, has been used to make the numerical calculations. This code utilizes a staggered grid formulation along with the SIMPLER numerical pressure-velocity coupling algorithm. Wall functions are used to represent the character of the viscous sub-layer flow, and an adjusted k-epsilon turbulence model especially configured for mass injection internal flows, is used to model the growth of turbulence in the motor port. Conclusions discussed in this paper consider flow field effects on the forward, center, and aft propellant grains except for the head end star grain region of the forward propellant segment. The field joints and the submerged nozzle are discussed as well. Conclusions relative to both the design evaluation of the ASRM and the RSRM scenarios explaining the pressure spikes were based on the flow field solutions presented in this paper.
Several concepts for canopy hot-spot measurements from space have been investigated. The most promising involves active illumination and bistatic detection that would allow hot-spot angular distribution (BRDF) measurements from space in a search-light mode. The concept includes a pointable illumination source, such as a laser operating at an atmospheric window wavelength, coupled with a number of high spatial-resolution detectors that are clustered around the illumination source in space, receiving photons nearly coaxial with the reto-reflection direction. Microwave control and command among the satellite cluster would allow orienting the direction of the laser beam as well as the focusing detectors simultaneously so that the coupled system can function like a search light with almost unlimited pointing capabilities. The concept is called the Hot-Spot Search-Light (HSSL) satellite. A nominal satellite altitude of 600 km will allow hot-spot BRDF measurements out to about 18 degrees phase angle. The distributed are taking radiometric measurements of the intensity wings of the hot-spot angular distribution without the need for complex imaging detectors. The system can be operated at night for increased signal-to-noise ratio. This way the hot-spot angular signatures can be quantified and parameterized in sufficient detail to extract the biophysical information content of plant architectures.
Instrumented indentation has been developed and widely utilized as one of the most versatile and practical means of extracting mechanical properties of materials. This method is particularly desirable for those applications where it is difficult to experimentally determine the mechanical properties using stress–strain data obtained from coupon specimens. Such applications include material processing and manufacturing of small and large engineering components and structures involving the following: three dimensional (3D) printing, thin-film and multilayered structures, and integrated manufacturing of materials for coupled mechanical and functional properties. Here, we utilize the latest developments in neural networks, including a multifidelity approach whereby deep-learning algorithms are trained to extract elastoplastic properties of metals an d alloys from instrumented indentation results using multiple datasets for desired levels of improved accuracy. We have established algorithms for solving inverse problems by recourse to single, dual, and multiple indentation and demonstrate that these algorithms significantly outperform traditional brute force computations and function-fitting methods. Moreover, we present several multifidelity approaches specifically for solving the inverse indentation problem which 1) significantly reduce the number of high-fidelity datasets required to achieve a given level of accuracy, 2) utilize known physical and scaling laws to improve training efficiency and accuracy, and 3) integrate simulation and experimental data for training disparate datasets to learn and minimize systematic errors. The predictive capabilities and advantages of these multifidelity methods have been assessed by direct comparisons with experimental results for indentation for different commercial alloys, including two wrought aluminum alloys and several 3D printed titanium alloys.
The innovative science of the future must be multi-domain and interconnected to usher in the next generation of “self-driving” laboratories enabling consequential discoveries and transformative inventions. Such a disparate and interconnected ecosystem of scientific instruments will need to evolve using a system-of-systems (SoS) approach. The key to enabling application integration with such an SoS will be the use of Software Development Kits (SDKs). Currently, SDKs facilitate scientific research breakthroughs via algorithmic automation, databases and storage, optimization and structure, pervasive environmental monitoring, among others. However, existing SDKs lack instrument-interoperability and reusability capabilities, do not effectively work in an open federated architectural environment, and are largely isolated within silos of the respective scientific disciplines. Inspired by the scalable SoS framework, this work proposes the development of INTERSECT-SDK to provide a coherent environment for multi-domain scientific applications to benefit from the open federated architecture in an interconnected ecosystem of instruments. This approach will decompose functionality into loosely coupled software services for interoperability among several solutions that do not scale beyond a single domain and/or application. Furthermore, the proposed environment will allow operational and managerial inter-dependence while providing opportunities for the researchers to reuse software components from other domains and build universal solution libraries. We demonstrate this research for microscopy use-case, where we show how INTERSECT-SDK is developing the tools necessary to enable advanced scanning methods and accelerate scientific discovery.
This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.
An evolvable synthetic neural system includes an evolvable neural interface operably coupled to at least one neural basis function. Each neural basis function includes an evolvable neural interface operably coupled to a heuristic neural system to perform high-level functions and an autonomic neural system to perform low-level functions. In some embodiments, the evolvable synthetic neural system is operably coupled to one or more evolvable synthetic neural systems in a hierarchy.
A parallelized finite difference code based on the Newton method for systems of nonlinear elliptic boundary value problems in two dimensions is analyzed in terms of computational complexity and parallel efficiency. An approximate cost function depending on 15 dimensionless parameters is derived for algorithms based on stripwise and boxwise decompositions of the domain and a one-to-one assignment of the strip or box subdomains to processors. The sensitivity of the cost functions to the parameters is explored in regions of parameter space corresponding to model small-order systems with inexpensive function evaluations and also a coupled system of nineteen equations with very expensive function evaluations. The algorithm was implemented on the Intel Hypercube, and some experimental results for the model problems with stripwise decompositions are presented and compared with the theory. In the context of computational combustion problems, multiprocessors of either message-passing or shared-memory type may be employed with stripwise decompositions to realize speedup of O(n), where n is mesh resolution in one direction, for reasonable n.
A system includes an input device having first and second input members configured to be activated by a user. The input device is configured to generate activation signals associated with activation of the first and second input members, and each of the first and second input members are associated with an input function. A processor is coupled to the input device and configured to receive the activation signals. A memory coupled to the processor, and includes a reconfiguration module configured to store the input functions assigned to the first and second input members and, upon execution of the processor, to reconfigure the input functions assigned to the input members when the first input member is inoperable.
Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.
This perspective summarizes and compares computational results for the thermodynamics of bond dissociation, coupling, and rearomatization for a number of noncanonical lignin monomer–lignol combinations that have been found to occur experimentally. The noncanonical lignin monomers discussed are tricin, caffeyl alcohol, 5-hydroxyconiferyl alcohol, and piceatannol. Among dimeric combinations, the results for bond dissociation are generally similar, but in cases for which trimers have been reported (tricin-lignol adducts), this value can be quite variable, with stereochemical and structural preferences. Among the adducts examined thus far, the energies associated with quinone methide formation and rearomatization are not dissimilar and would not impede subsequent polymerization. These fundamental studies may help to elucidate how lignin monomers are incorporated into the lignin polymer, provide leads for targeted genetic modification, and be of use in deconstruction for the production of commodity chemicals.
Unstable resonator modeling has been carried out for an injection-seeded CO2 transversely excited atmosphere (TEA) laser in the NOAA/ERL/Wave Propagation Laboratory (WPL) Doppler lidar to examine the effects of various cavity designs on the quality of the output beam. The results show the effects of an injection pinhole, electrode spacing, mirror tilt, and radial reflectivity function of the output coupler. The electrode spacing in this laser has negligible effect. The injection pinhole, however, produces complicated structures in the output patterns. If the pinhole is removed, the output pattern is much smoother, and the frequency jitter is smaller. Misalignment sensitivity is very closely related to the radial reflectivity function. The superparabolic function provides the highest coupling efficiency, largest beam size, and good collimation, but produces a slightly higher misalignment sensitivity compared with a parabolic function. The Gaussian function provides the lowest misalignment sensitivity, but it produces the smallest beam size and the largest beam divergence. Also, the coupling coefficient is 50 percent lower than the optimum value. Methods for using a flat diffraction grating in unstable resonators are also investigated. The best way is to use a flat grating/positive lens combination to replace the back concave mirror.
In subleading powers of soft-collinear effective theory (SCET), the Lagrangian contains couplings between soft quarks and hard-collinear quarks. Matrix elements of the hard-collinear parts of these couplings are radiative jet functions. In the position-space formulation of SCET, the Lagrangians are constructed from operators that appear to be gauge invariant. Nevertheless, we find violations of gauge invariance arise in the hard-collinear sector because gauge transformations can shift the momentum of a hard-collinear quark field from the hard-collinear sector to the soft sector, where the hard-collinear fields, by definition, have no support. The violations of gauge invariance are manifested in perturbation theory in the hard-collinear sector through the absence of certain Feynman diagrams that would be present in full QCD. A consequence of the absence of these diagrams is that the radiative jet functions that follow directly from the position-space Lagrangians are not gauge invariant, and we demonstrate this through explicit calculations in lower-order perturbation theory. We obtain gauge-invariant Lagrangians by adding to existing position-space Lagrangians terms that are proportional to the soft-quark equation of motion. These gauge-invariant Lagrangians are valid for nonzero, as well as zero, quark masses. We also remark briefly on the gauge invariance of certain Lagrangians that have been constructed in the label-momentum formulation of SCET. Published by the American Physical Society 2024
In this work, we present an exact treatment of layered many-body electronic systems in the presence of interlayer coupling within the Schwinger functional derivative approach on the Keldysh contour. Our transparent approach allows us to clarify the definition of interlayer coupling by showing the independent roles hybridization and interactions play in generating new electronic and magnetic excitations. We find interlayer coupling to induce a variety of plasmons, magnons, and excitons, residing within a layer, traversing between layers, or propagating along the interface. Moreover, we predict interfacial excitations, including an electron-hole pairing pathway, facilitated by previously ignored layer nonconserving interactions. Finally, we briefly explore the consequence of interlayer coupling on a bilayer square lattice system.
Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon-mediated superconductors. Although first-principles density functional theory (DFT)-based EPC calculations are used widely, their predictive power is limited by the accuracy, transferability, and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex 𝑑- and 𝑓-electron materials, where beyond-DFT approaches and additional corrections, such as the Hubbard 𝑈, are commonly invoked. Here, using the examples of CoO and NiO, we show how the 𝑟 2 SCAN density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of Hubbard 𝑈 parameters. We also find that 𝑟 2 SCAN successfully describes the subtle interplay between ionic and covalent bonding, and strong EPC effects in the low-temperature rhombohedral phase of the prototypical ferroelectric BaTiO 3 , without requiring Hubbard 𝑈 and intersite 𝑉 corrections. We further demonstrate the ability of 𝑟 2 SCAN to accurately model the EPC of the main-group semiconductor GaAs and the phonon-mediated superconducting properties of MgB 2 , with reliable electronic bands and phonons. Our study establishes 𝑟 2 SCAN-based EPC as a transferable, parameter-free, and computationally efficient framework for predictive material-specific modeling of EPC in energy materials, and opens a practical route toward high-throughput screening of superconductors, thermoelectrics, optoelectronic semiconductors, and oxide electrodes and catalysts.
A key component of cooling devices is the transfer of entropy from the cold load to heat sink. An electrocaloric (EC) polymer capable of generating both large electrocaloric effect (ECE) and substantial electroactuation can enable EC cooling devices to pump heat without external mechanisms, resulting in compact designs and enhanced efficiency. However, achieving both high ECE and significant electroactuation remains challenging. Herein, it is demonstrated that poly(vinylidene fluoride‐trifluoroethylene‐chlorofluoroethylene‐double bond) [P(VDF‐TrFE‐CFE‐DB)] tetrapolymers can simultaneously generate high electrocaloric effects and electroactuations under low fields. These P(VDF‐TrFE‐CFE‐DB) tetrapolymers are synthesized through the dehydrochlorination of P(VDF‐TrFE‐CFE) terpolymer. By facile tuning the composition of the initial terpolymer to avoid pure relaxor state, tetrapolymers with optimal DB compositions are achieved, near the critical endpoint of normal ferroelectric phase with diffused phase transition. The nearly vanishing energy barriers between the nonpolar to polar phases result in a strong electrocaloric response and significant electroactuation. Specifically, the P(VDF‐TrFE‐CFE‐DB) tetrapolymer exhibits an EC entropy change Δ S of 100 J kg −1 K −1 under 100 MV m −1 : comparable to state‐of‐the‐art (SOA) EC polymers, while delivering nearly twice the electroactuation of the SOA EC polymers. This work presents a general strategy for developing EC materials that combine large electrocaloric effect and electroactuation at low electric fields.