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At least 1,423 records · Page 79

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DOE OSTI2020

Entropy production in model colloidal suspensions under shear via the fluctuation theorem

Dissipative systems often exhibit novel and unexpected properties. This is, for instance, the case of simple liquids, which, when subjected to shear and after reaching a steady state, can exhibit a negative entropy production over finite length scales and timescales. This result, among others, is captured by nonequilibrium relations known as fluctuation theorems. Using nonequilibrium molecular dynamics simulations, we examine how, by fine-tuning the properties of the components of a complex fluid, we can steer the nonequilibrium response of the fluid. More specifically, we show how we control the nonequilibrium probability distribution for the shear stress and, in turn, how often states with a negative entropy production can occur. To achieve this, we start by characterizing how the size for the liquid matrix impacts the probability of observing negative entropy states, as well as the timescale over which these can be observed. We then measure how the addition of larger particles to this liquid matrix, i.e., simulating a model colloidal suspension, results in an increase in the occurrence of such states. As a result, this suggests how modifications in the composition of the mixture and in the properties of its components lead to an increase in the probability of observing states of negative entropy production and, thus, for the system to run in reverse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6

Our ab initio all-electron fully relativistic Dirac–Fock (DF) and Dirac–Fock–Breit–Gaunt (DFBG) and nonrelativistic (NR) Hartree–Fock (HF) calculations for seaborgium hexacarbonyl Sg(CO)6 predict atomization energies (Ae) of 68.81, 69.28, and 67.69 eV, respectively, at the corresponding optimized octahedral geometry. However, our DF, DFBG, and NR HF calculations for the isomer Sg(OC)6 yield atomization energies of 64.30, 64.77, and 62.62 eV, respectively, at the optimized geometry for this species. The optimized Sg–C and C–O bond distances (in Å) for octahedral Sg(CO)6 using our DF (NR) calculations are 2.15 (2.32) and 1.11 (1.11), respectively. However, the optimized Sg–O and O–C bond distances (in Å) for the isomer octahedral Sg(OC)6 obtained with our DF (NR) calculations are 2.80 (2.73) and 1.10 (1.11), respectively. Our prediction of the greater stability of Sg(CO)6 isomer at both the relativistic (DF and DFBG) and the NR HF levels of theory lends further support to the detection of Sg(CO)6 in the state-of-the-art gas-phase experimental studies of the carbonyl complex of seaborgium reported by Even et al. [Science 345(6203), 1491 (2014)].

Materials Science↗

DOE OSTI2022

Eigenvalue-Based Micromagnetic Analysis of Switching in Spin-Torque-Driven Structures

We present an eigenvalue-based approach for studying the magnetization dynamics in magnetic nanostructures driven by spintronic excitations, such as spin-transfer torque and spin-orbit torque. The approach represents the system dynamics in terms of normal oscillation modes (eigenstates) with corresponding complex eigenfrequencies. The dynamics is driven by a small number of active eigenstates and often considering just a single eigenstate is sufficient. We develop a perturbation theory that provides semianalytical dynamic solutions by using eigenstates for the case in the absence of damping and spintronic excitations as a basis. The approach provides useful insights into dynamics in such systems and allows solving several difficulties in their modeling, such as extracting the switching current in magnetic random-access memories and understanding switching mechanisms. We show that the presented approach directly predicts the critical switching current, i.e., switching current for an infinite time. The approach also provides solutions for the switching dynamics allowing the switching current to be obtained for a finite switching time, provided that the system symmetry is broken, e.g., by tilting the polarizer, so that switching by a finite pulse is possible.

42 ENGINEERING↗

DOE OSTI2024

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Thermal Conductivity of a Novel Salt-Hydrogel Complex as a Phase Change Material for Building Thermal Management

Use of electricity for space heating, ventilation and air conditioning in buildings may be better managed through temporary energy storage. Compared with electrochemical storage, the levelized cost of thermal energy storage systems can be lower depending on geographical location and thermophysical properties [1]. In any phase change material (PCM), the rate of absorption and release of thermal energy increases with higher thermal conductivity [2]. However, leading PCMs like paraffin waxes have thermal conductivities on the order of 0.1 W/mK. Glauber’s salt, a salt hydrate, possesses a relatively high thermal conductivity but suffers from supercooling and phase segregation. Research has shown that polymer-based composites with salt hydrates can prevent phase segregation and limit supercooling over hundreds of cycles [3] though the thermal conductivity of the composite may be reduced leading to low energy storage rates. Here, we report thermal conductivity measurements on polymer hydrogels which are stable in solutions of Glauber’s salt. To measure thermal conductivity of soft gels, we use a 3-omega method [4] where heat flows bidirectionally through a substrate below and through a gel placed on top. This suits measurements of both gels and liquids unlike transient plane heat source or transient hot wire methods. We report measurements of thermal conductivity of salt-hydrogel complexes as a function of temperature, cross-linking and salt concentration. In addition, we present modeling of thermal conductivity of sodium sulfate solutions with available theories. We finally employ polarized optical microscopy to observe inside the transparent hydrogel networks, showing that precipitating crystals may influence thermal conductivity measurements for high salt concentrations. Our thermal conductivity results combined with enthalpy of phase change, mass density and specific heat are essential to accurately design thermal storage systems for energy-efficient buildings.

composite, thermal conductivity↗

DOE OSTI2024

Compiling Quantum Circuits for Dynamically Field-Programmable Neutral Atoms Array Processors

Dynamically field-programmable qubit arrays (DPQA) have recently emerged as a promising platform for quantum information processing. In DPQA, atomic qubits are selectively loaded into arrays of optical traps that can be reconfigured during the computation itself. Leveraging qubit transport and parallel, entangling quantum operations, different pairs of qubits, even those initially far away, can be entangled at different stages of the quantum program execution. Such reconfigurability and non-local connectivity present new challenges for compilation, especially in the layout synthesis step which places and routes the qubits and schedules the gates. In this paper, we consider a DPQA architecture that contains multiple arrays and supports 2D array movements, representing cutting-edge experimental platforms. Within this architecture, we discretize the state space and formulate layout synthesis as a satisfiability modulo theories problem, which can be solved by existing solvers optimally in terms of circuit depth. For a set of benchmark circuits generated by random graphs with complex connectivities, our compiler OLSQ-DPQA reduces the number of two-qubit entangling gates on small problem instances by 1.7x compared to optimal compilation results on a fixed planar architecture. To further improve scalability and practicality of the method, we introduce a greedy heuristic inspired by the iterative peeling approach in classical integrated circuit routing. Using a hybrid approach that combined the greedy and optimal methods, we demonstrate that our DPQA-based compiled circuits feature reduced scaling overhead compared to a grid fixed architecture, resulting in 5.1X less two-qubit gates for 90 qubit quantum circuits. These methods enable programmable, complex quantum circuits with neutral atom quantum computers, as well as informing both future compilers and future hardware choices.

Physics↗

DOE OSTI2023

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Preliminary data on the optical properties of solid ammonia and scattering parameters for ammonia cloud particles.

The infrared absorption spectrum of solid ammonia is obtained from 2 to 125 microns as a composite of the published measurements. From this, the absorption coefficient and the complex refractive index are calculated as a function of frequency by integration of the Kramers-Kroenig dispersion relations. These data are used in a Mie theory analysis to obtain the basic parameters for scattering of long wavelength radiation by solid ammonia particles; this is believed to be an important process in radiative transfer within the atmospheres of the giant planets.

Taylor, F. W.↗

NASA NTRS1973

A note on the unsteady cavity flow in a tunnel

The unsteady internal cavitating flow such as the one observed in a pump or a turbine is studied for a simple two-dimensional model of a base-cavitating wedge in an infinite tunnel and it is shown how the cavitation compliance can be calculated using the linearized free streamline theory. Numerical values are obtained for the limiting case of a free jet. Two important features are: First, the cavitation compliance is found to be of complex form, having additional resistive and reactive terms beyond the purely inertial oscillation of the whole channel in 'slug flow.' Second, the compliance has a strong dependence on frequency.

Kim, J. H.↗

NASA NTRS1980

Unsteady aerodynamics of conventional and supercritical airfoils

The unsteady aerodynamics of a conventional and a supercritical airfoil are compared by examining measured chordwise unsteady pressure time-histories from four selected flow conditions. Although an oscillating supercritical airfoil excites more harmonics, the strength of the airfoil's shock wave is the more important parameter governing the complexity of the unsteady flow. Whether they are conventional or supercritical, airfoils that support weak shock waves induce unsteady loads that are qualitatively predictable with classical theories; flows with strong shock waves are sensitive to details of the shock-wave and boundary-layer interaction and cannot be adequately predicted.

Davis, S. S.↗

NASA NTRS1990

Particle simulations in magnetospheric plasmas

In view of the recent remarkable advancement of computer technology and simulation software, simulation studies are one of the most powerful academic tools for establishment of quantitative space physics and modelling of our space environment. The complex nature encountered in space plasma physics has motivated considerable development in computer simulations, which have played an essential role in the development of space plasma theory. This report describes research undertaken to understand physical processes involved in plasma waves observed in the magnetospheric plasmas, and associated nonlinear phenomena such as heating, diffusion, and acceleration of particles due to excited waves. The research explains and clarifies the observational data both qualitatively and quantitatively.

Nishikawa, Ken-Ichi↗

NASA NTRS1989

Image wavelet decomposition and applications

The general problem of computer vision has been investigated for more that 20 years and is still one of the most challenging fields in artificial intelligence. Indeed, taking a look at the human visual system can give us an idea of the complexity of any solution to the problem of visual recognition. This general task can be decomposed into a whole hierarchy of problems ranging from pixel processing to high level segmentation and complex objects recognition. Contrasting an image at different representations provides useful information such as edges. An example of low level signal and image processing using the theory of wavelets is introduced which provides the basis for multiresolution representation. Like the human brain, we use a multiorientation process which detects features independently in different orientation sectors. So, images of the same orientation but of different resolutions are contrasted to gather information about an image. An interesting image representation using energy zero crossings is developed. This representation is shown to be experimentally complete and leads to some higher level applications such as edge and corner finding, which in turn provides two basic steps to image segmentation. The possibilities of feedback between different levels of processing are also discussed.

Treil, N.↗

NASA NTRS1991

Light scattering by lunar-like particle size distributions

A fundamental input to models of light scattering from planetary regoliths is the mean phase function of the regolith particles. Using the known size distribution for typical lunar soils, the mean phase function and mean linear polarization for a regolith volume element of spherical particles of any composition were calculated from Mie theory. The two contour plots given here summarize the changes in the mean phase function and linear polarization with changes in the real part of the complex index of refraction, n - ik, for k equals 0.01, the visible wavelength 0.55 micrometers, and the particle size distribution of the typical mature lunar soil 72141. A second figure is a similar index-phase surface, except with k equals 0.1. The index-phase surfaces from this survey are a first order description of scattering by lunar-like regoliths of spherical particles of arbitrary composition. They form the basis of functions that span a large range of parameter-space.

Goguen, Jay D.↗

NASA NTRS1990

PAYCOS: A new multidisciplinary analysis program for hypersonic vehicle design

The Payload Conceptual Sizing Code (PAYCOS), a new multidisciplinary computer program for use in the conceptual development phase of hypersonic lifting vehicles (HV's), is described. The program allows engineers to rapidly determine the feasibility of an HV concept and then improve upon the concept by means of optimization theory. The code contains analysis modules for aerodynamics, thermodynamics, mass properties, flight stability, controls, loads, structures, and packaging. Motivation for the code lies with the increased complexity of HV's over their body-of-revolution ballistic predecessors. With these new shapes, the need to rapidly screen out poor concepts and actively develop new and better concepts is an even more crucial part of the early design process. Preliminary results are given which demonstrate the optimization capabilities of the code.

Stubbe, J. R.↗

NASA NTRS1994

A linguistic geometry for space applications

We develop a formal theory, the so-called Linguistic Geometry, in order to discover the inner properties of human expert heuristics, which were successful in a certain class of complex control systems, and apply them to different systems. This research relies on the formalization of search heuristics of high-skilled human experts which allow for the decomposition of complex system into the hierarchy of subsystems, and thus solve intractable problems reducing the search. The hierarchy of subsystems is represented as a hierarchy of formal attribute languages. This paper includes a formal survey of the Linguistic Geometry, and new example of a solution of optimization problem for the space robotic vehicles. This example includes actual generation of the hierarchy of languages, some details of trajectory generation and demonstrates the drastic reduction of search in comparison with conventional search algorithms.

Stilman, Boris↗

NASA NTRS1995

Thermal emission from particulate surfaces: A comparison of scattering models with measured spectra

Emissivity spectra of particulate mineral samples are highly dependent on particle size when that size is comparable to the wavelength of light emitted (5-50 micrometers for the midinfrared). Proper geologic interpretation of data from planetary infrared spectrometers will require that these particle size effects be well understood. To address this issue, samples of quartz powders were produced with narrow, well-characterized particle size distributions. Mean particle diameters in these samples ranged from 15 to 227 micrometers. Emission spectra of these powders allow the first detailed comparison of the complex spectral variations with particle size observed in laboratory data with the predictions of radiative transfer models. Four such models are considered here. Hapke's relectance theory (converted to emissivity via Kirchoff's law) is the first model tested. Hapke's more recently published emission theory is also employed. The third model, the 'Mie/Conel' model, uses Mie single scattering with a two-stream approximation for multiple scattering. This model, like the first, is a converted reflec- tance model. Mie scattering assumes particles are both spherical and well separated, which is not true for the quartz powders, but includes diffraction effects. The fourth model uses the Mie solution for single scattering by spheres and inputs those results into the multiple scattering formalism of Hapke's emission theory. The results of the four models are considered in relation to the values of the optical constants n and k. We have grouped these as class 1 (k large), class 2 (k moderate, n is approximately 2), class 3 (k small, n is approximately 2), and class 4 (k small, n is approximately 1). In general, the Mie/Hapke hybrid model does best at predicting variations with grain size. In particular, it predicts changes of the correct pattern, although incorrect magnitude, for class 1 bands, where large increases in emissivity with decreasing grain size are observed. This model also does an excellent job on moderate (class 2) and very weak and intraband (class 3) regions, and correctly predicts the emission maximum and its invariance with grain size near the Christiansen frequency (class 4). The Mie/Hapke hybrid model also has the fewest free parameters of the four models examined, while maintaining the most physical treatment of the radiative transfer. The Mie/Conel model performs as well as the Mie/Hapke hybrid model in strong bands (class 1) but does not accurately model the behavior of moderate (class 2) and very weak (class 3) bands.

Moersch, J. E.↗

NASA NTRS1995

The Ozonide Anion: A Theoretical Study

Complete active space self-consistent field (CASSCF) and CASSCF second order perturbation theory (CASPT2) methods have been used for the geometry optimization and calculation of harmonic and fundamental frequencies of the ozonide ion O3(-) and the ozonide lithium complex Li(+)O3(-). For O3(-) harmonic frequencies have also been obtained using the coupled-cluster method, CCSD(T). Infrared intensities are computed from dipole moment derivatives at the CASSCF level. The predicted equilibrium geometry for O3(-) is: Roo = 1.361 Angstroms and angle ooo = 115.4 degrees, and the fundamental frequencies are: nu(sub 1) = 989 per centimeter, nu(sub 2) 556 per centimeter, nu(sub 3) = 870 per centimeter (experimental values are: Roo =1.36 plus or minus 0.02 Angstroms, angle (ooo) = 111.8 plus or minus 2.0 degrees, nu(sub 1) = 975(50) per centimeter, nu(sub 2) = 550(50) per centimeter, nu(sub 3) = 880(50) per centimeter). Corresponding data for the lithium ozonide complex have also been obtained. The presented data contradict the previous interpretation of the IR and Raman spectrum obtained after deposition of ozone in N2, argon, or neon matrices with atomic beams of alkali metals. The presence of the lithium cation raises the asymmetric stretch frequency to about 940 per centimeter, which is contradictory to assumptions made in the assignments of the matrix spectra. Calculations made in a dielectric medium strongly suggest that the effect of the matrix on the IR spectrum is small for O3(-) itself. The dissociation and atomization energies of O3(-) are found to be in agreement with experiment.

Borowski, Poitr↗

NASA NTRS2004

Control of Initialized Fractional-Order Systems

Fractional-Order systems, or systems containing fractional derivatives and integrals, have been studied by many in the engineering area. Additionally, very readable discussions, devoted specifically to the subject, are presented by Oldham and Spanier, Miller and Ross, and Pudlubny (1999a). It should be noted that there are a growing number of physical systems whose behavior can be compactly described using fractional system theory. Of specific interest to electrical engineers are long lines, electrochemical processes, dielectric polarization, colored noise, viscoelastic materials, and chaos. With the growing number of applications, it is important to establish a theory of control for these fractional-order systems, and for the potential use of fractional-order systems as feedback compensators. This topic is addressed in this paper. The first section discusses the control of fractional-order systems using a vector space representation, where initialization is included in the discussion. It should be noted that Bagley and Calico and Padovan and Sawicki both present a fractional state-space representation, which do not include the important historic effects. Incorporation of these effects based on the initialized fractional calculus is presented . The control methods presented in this paper are based on the initialized fractional order system theory. The second section presents an input-output approach. Some of the problems encountered in these sections are: a) the need to introduce a new complex plane to study the dynamics of fractional-order systems, b) the need to properly define the Laplace transform of the fractional derivative, and c) the proper inclusion of the initialization response in the system and control formulation. Following this, the next section generalizes the proportional-plus-integral-control (PI-control) and PID-control (PI-plus- derivative) concepts using fractional integrals. This is then further generalized using general fractional- order compensators. Finally the compensator concept is generalized by the use of a continuum of fractions in the compensator via the concept of order-distributions. The last section introduces fractional feedback in discrete-time.

Hartley, Tom T.↗