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At least 865 records · Page 48

The Schwinger-Keldysh coset construction

The coset construction is a tool for systematically building low energy effective actions for Nambu-Goldstone modes. This technique is typically used to compute time-ordered correlators appropriate for S-matrix computations for systems in their ground state. In this paper, we extend this technique to the Schwinger-Keldysh formalism, which enables one to calculate a wider variety of correlators and applies also to systems in a mixed state. We focus our attention on internal symmetries and demonstrate that, after identifying the appropriate symmetry breaking pattern, Schwinger-Keldysh effective actions for Nambu-Goldstone modes can be constructed using the standard rules of the coset construction. Particular emphasis is placed on the thermal state and ensuring that correlators satisfy the KMS relation. We also discuss explicitly the power counting scheme underlying our effective actions. We comment on the similarities and differences between our approach and others that have previously appeared in the literature. In particular, our prescription does not require the introduction of additional “diffusive” symmetries and retains the full non-linear structure generated by the coset construction. We conclude with a series of explicit examples, including a computation of the finite-temperature two-point functions of conserved spin currents in non-relativistic paramagnets, antiferromagnets, and ferromagnets. Along the way, we also clarify the discrete symmetries that set antiferromagnets apart from ferromagnets, and point out that the dynamical KMS symmetry must be implemented in different ways in these two systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Linear in temperature resistivity in the limit of zero temperature from the time reparameterization soft mode

The most puzzling aspect of the ‘strange metal’ behavior of correlated electron compounds is that the linear in temperature resistivity often extends down to low temperatures, lower than natural microscopic energy scales. We consider recently proposed deconfined critical points (or phases) in models of electrons in large dimension lattices with random nearest-neighbor exchange interactions. The criticality is in the class of Sachdev–Ye–Kitaev models, and exhibits a time reparameterization soft mode representing gravity in dual holographic theories. We compute the low temperature resistivity in a large M limit of models with SU(M) spin symmetry, and find that the dominant temperature dependence arises from this soft mode. The resistivity is linear in temperature down to zero temperature at the critical point, with a co-efficient universally proportional to the product of the residual resistivity and the co-efficient of the linear in temperature specific heat. We argue that the time reparameterization soft mode offers a promising and generic mechanism for resolving the strange metal puzzle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NIMROD modeling of quiescent H-mode: Reconstruction considerations and saturation mechanism

The extended-MHD NIMROD code (Sovinec and King 2010 J. Comput. Phys. 229 5803) models broadband-MHD activity from a reconstruction of a quiescent H-mode shot on the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614). Computations with the reconstructed toroidal and poloidal ion flows exhibit low-n Φ perturbations (n Φ ≃1–5) that grow and saturate into a turbulent-like MHD state. The workflow used to project the reconstructed state onto the NIMROD basis functions re-solves the Grad–Shafranov equation and extrapolates profiles to include scrape-off-layer currents. In conclusion, evaluation of the transport from the turbulent-like MHD state leads to a relaxation of the density and temperature profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Forced response of mistuned bladed disk assemblies

A complete analytic model of mistuned bladed disk assemblies, designed to simulate the dynamical behavior of these systems, is analyzed. The model incorporates a generalized method for describing the mistuning of the assembly through the introduction of specific mistuning modes. The model is used to develop a computational bladed disk assembly model for a series of parametric studies. Results are presented demonstrating that the response amplitudes of bladed disk assemblies depend both on the excitation mode and on the mistune mode.

Watson, Brian C.↗

Dynamically Reconfigurable Data Readout of Pixel Detectors for Automatic Synchronization with Data Acquisition Systems

Reconfigurable detectors with dynamically selectable sensing and readout modes are highly desirable for implementing edge computing as well as enabling advanced imaging techniques such as foveation. The concept of a camera system capable of simultaneous passive imaging and dynamic ranging in different regions of the detector is presented. Such an adaptive-autonomous detector with both spatial and temporal control requires programmable window of exposure (time frames), ability to switch between readout modes such as full-frame imaging and zero-suppressed data, modification of the number of pixel data bits and independent programmability for distinct detector regions. In this work, a method is presented for seamlessly changing time frames and readout modes without data corruption while still ensuring that the data acquisition system (DAQ) does not need to stop and resynchronize at each change of setting, thus avoiding significant dead time. Data throughput is maximized by using a minimum unique data format, rather than lengthy frame headers, to differentiate between consecutive frames. A data control and transmitter (DCT) synchronizes data transfer from the pixel to the periphery, reconfigures the data to transmit it serially off-chip, while providing optimized decision support based on a DAQ definable mode. Measurements on a test structure demonstrate that the DCT can operate at 1 GHz in a 65 nm LP CMOS process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset

Over the past two decades, the use of fragment-based lead generation has become a common, mature approach to identify tractable starting points in chemical space for the drug discovery process. This approach naturally involves the study of the binding properties of highly heterogeneous ligands. Such datasets challenge computational techniques to provide comparable binding free energy estimates from different binding modes. The performance of a range of statistically robust ensemble-based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent), is evaluated. Ligands designed to target two binding pockets in the lactate dehydogenase, a target protein, which vary in size, charge, and binding mode, are studied. When compared to experimental results, excellent statistical rankings are obtained across this highly diverse set of ligands. In addition, three approaches to account for entropic contributions are investigated: 1) normal mode analysis, 2) weighted solvent accessible surface area (WSAS), and 3) variational entropy. Normal mode analysis and WSAS correlate strongly with each other—although the latter is computationally far cheaper—but do not improve rankings. Variational entropy corrects exaggerated discrimination of ligands bound in different pockets but creates three outliers which reduce the quality of the overall ranking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Aeroelastic Calculations of Quiet High- Speed Fan Performed

An advanced high-speed fan was recently designed under a cooperative effort between the NASA Glenn Research Center and Honeywell Engines & Systems. The principal design goals were to improve performance and to reduce fan noise at takeoff. Scale models of the Quiet High-Speed Fan were tested for operability, performance, and acoustics. During testing, the fan showed significantly improved noise characteristics, but a self-excited aeroelastic vibration known as flutter was encountered in the operating range. Flutter calculations were carried out for the Quiet High-Speed Fan using a three-dimensional, unsteady aerodynamic, Reynolds-averaged Navier-Stokes turbomachinery code named "TURBO." The TURBO code can accurately model the viscous flow effects that can play an important role in various aeroelastic problems such as flutter with flow separation, flutter at high loading conditions near the stall line (stall flutter), and flutter in the presence of shock and boundary-layer interaction. Initially, calculations were performed with no blade vibrations. These calculations were at a constant rotational speed and a varying mass flow rate. The mass flow rate was varied by changing the backpressure at the exit boundary of the computational domain. These initial steady calculations were followed by aeroelastic calculations in which the blades were prescribed to vibrate harmonically in a natural mode, at a natural frequency, and with a fixed interblade phase angle between adjacent blades. The AE-prep preprocessor was used to interpolate the in-vacuum mode shapes from the structural dynamics mesh onto the computational fluid dynamics mesh and to smoothly propagate the grid deformations from the blade surface to the interior points of the grid. The aeroelastic calculations provided the unsteady aerodynamic forces on the blade surface due to blade vibrations. These forces were vector multiplied with the structural dynamic mode shape to calculate the work done on the blade during one vibration period, then this result was converted to an aerodynamic damping. Flutter occurs when the aerodynamic damping becomes negative, if structural damping is ignored. The results of these aeroelastic calculations are summarized in this plot of aerodynamic damping versus mass flow rate at a constant rotational speed. As the backpressure is increased, the mass flow rate through the fan decreases and the fan operating point moves towards the stall line. The aeroelastic calculations showed that the aerodynamic damping decreases as the stall line is approached, as observed during testing. In addition, the aeroelastic calculations with the TURBO code correctly predicted the aeroelastic parameters: the most unstable vibration mode and interblade phase angle, as observed during testing. The Quiet High-Speed Fan demonstrated significant noise reductions during testing, but flutter imposed limits on its operating range. The accurate calculation of the aeroelastic characteristics using the TURBO code is a significant step toward eliminating flutter from the operating range and toward realizing the benefits of reduced fan noise. The aeroelastic calculations described here were performed under a grant by University of Toledo researchers in collaboration with Glenn's researchers.

Bakhle, Milind A.↗

Laboratory demonstration of the prediction of wind-blown turbulence by adaptive optics at 8 kHz with use of LQG control

The low-latency adaptive optical mirror system (LLAMAS) is designed to push the limits on achievable latencies and frame rates. It has 21 subapertures across its pupil. Here, a reformulated version of the linear quadratic Gaussian (LQG) method predictive Fourier control is implemented in LLAMAS; for all modes, it takes just 30 µs to compute. In the testbed, a turbulator mixes hot and ambient air to produce wind-blown turbulence. Wind prediction clearly improves correction when compared to an integral controller. Closed-loop telemetry shows that wind-predictive LQG removes the characteristic “butterfly” and reduces temporal error power by up to a factor of three for mid-spatial frequency modes. Strehl changes seen in focal plane images are consistent with telemetry and the system error budget.

47 OTHER INSTRUMENTATION↗

Computational Investigation of a Semi-Span Flap

The current study computationally examines one of the principle three-dimensional features of the flow over a high-lift system, the flow associated with a flap edge. Structured, overset grids were used in conjunction with an incompressible Navier-Stokes solver to compute the flow over a two-element high-lift configuration. The computations were run in a fully turbulent mode using the one-equation Baldwin-Barth model. Specific interest was given to the details of the flow in the vicinity of the flap edge, so the geometry was simplified to isolate this region. The geometry consisted of an unswept wing, which spanned a wind tunnel test section, equipped with a single element flap. Two flap configurations were computed; a full-span and a half-span Fowler flap. The chord based Reynolds number was 3.7 million for all cases. The results for the full-span flap agreed with two-dimensional experimental results and verified the method. Grid topologies and related issues for the half-span flap geometry are discussed. Results of the half-span flap case are presented with emphasis on the flow features associated with the flap edge.

Mathias, Donovan, L.↗

Improvements to a method for the geometrically nonlinear analysis of compressively loaded stiffened composite panels

The NLPAN computer code uses a finite-strip approach to the analysis of thin-walled prismatic composite structures such as stiffened panels. The code can model in-plane axial loading, transverse pressure loading, and constant through-the-thickness thermal loading, and can account for shape imperfections. The NLPAN code represents an attempt to extend the buckling analysis of the VIPASA computer code into the geometrically nonlinear regime. Buckling mode shapes generated using VIPASA are used in NLPAN as global functions for representing displacements in the nonlinear regime. While the NLPAN analysis is approximate in nature, it is computationally economical in comparison with finite-element analysis, and is thus suitable for use in preliminary design and design optimization. A comprehensive description of the theoretical approach of NLPAN is provided. A discussion of some operational considerations for the NLPAN code is included. NLPAN is applied to several test problems in order to demonstrate new program capabilities, and to assess the accuracy of the code in modeling various types of loading and response. User instructions for the NLPAN computer program are provided, including a detailed description of the input requirements and example input files for two stiffened-panel configurations.

Stoll, Frederick↗

TU-FG-201-12: Designing a Risk-Based Quality Assurance Program for a Newly Implemented Y-90 Microspheres Procedure

Purpose: To create a quality assurance program based upon a risk-based assessment of a newly implemented SirSpheres Y-90 procedure. Methods: A process map was created for a newly implemented SirSpheres procedure at a community hospital. The process map documented each step of this collaborative procedure, as well as the roles and responsibilities of each member. From the process map, different potential failure modes were determined as well as any current controls in place. From this list, a full failure mode and effects analysis (FMEA) was performed by grading each failure mode’s likelihood of occurrence, likelihood of detection, and potential severity. These numbers were then multiplied to compute the risk priority number (RPN) for each potential failure mode. Failure modes were then ranked based on their RPN. Additional controls were then added, with failure modes corresponding to the highest RPNs taking priority. Results: A process map was created that succinctly outlined each step in the SirSpheres procedure in its current implementation. From this, 72 potential failure modes were identified and ranked according to their associated RPN. Quality assurance controls and safety barriers were then added for failure modes associated with the highest risk being addressed first. Conclusion: A quality assurance program was created from a risk-based assessment of the SirSpheres process. Process mapping and FMEA were effective in identifying potential high-risk failure modes for this new procedure, which were prioritized for new quality assurance controls. TG 100 recommends the fault tree analysis methodology to design a comprehensive and effective QC/QM program, yet we found that by simply introducing additional safety barriers to address high RPN failure modes makes the whole process simpler and safer.

60 APPLIED LIFE SCIENCES↗

Towards reverse mode automatic differentiation of Kokkos-based codes

Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and the solving of nonlinear problems. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years, has been integrated into programming environments such as Jax, PyTorch, and TensorFlow to support derivative computations needed for training of machine learning models, facilitating wide-spread use of these technologies. The C++ language has become the de facto standard for scientific computing due to numerous factors, yet language complexity has made the wide-spread adoption of AD technologies for C++ difficult, hampering the incorporation of powerful differentiable programming approaches into C++ scientific simulations. This is exacerbated by the increasing emergence of architectures, such as GPUs, with limited memory capabilities and requiring massive thread-level concurrency. C++ AD tools must effectively use these environments to bring novel scientific simulations to next-generation DOE experimental and observational facilities. In this project, we investigated source transformation-based automatic differentiation using LLVM compiler infrastructure to automatically generate portable and efficient gradient computations of Kokkos-based code. We have demonstrated that our proposed strategy is feasible by investigating the usage of a prototype LLVM-based source transformation tool to generate gradients of simple functions made of sequences of simple Kokkos parallel regions. Speedups of up to 500x compared to Sacado were observed on NVIDIA V100 GPU.

97 MATHEMATICS AND COMPUTING↗

Scattering matrix for the interaction between solar acoustic waves and sunspots. I. Measurements

Assessing the interaction between solar acoustic waves and sunspots is a scattering problem. The scattering matrix elements are the most commonly used measured quantities to describe scattering problems. We use the wavefunctions of scattered waves of NOAAs 11084 and 11092 measured in the previous study to compute the scattering matrix elements, with plane waves as the basis. The measured scattered wavefunction is from the incident wave of radial order n to the wave of another radial order n′, for n=0--5. For a time-independent sunspot, there is no mode mixing between different frequencies. An incident mode is scattered into various modes with different wavenumbers but the same frequency. Working in the frequency domain, we have the individual incident plane-wave mode, which is scattered into various plane-wave modes with the same frequency. This allows us to compute the scattering matrix element between two plane-wave modes for each frequency. Each scattering matrix element is a complex number, representing the transition from the incident mode to another mode. The amplitudes of diagonal elements are larger than those of the off-diagonal elements. The amplitude and phase of the off-diagonal elements are detectable only for n−1⩽n{sup ′}⩽n+1 and −3Δk⩽δk{sub x}⩽3Δk, where δk{sub x} is the change in the transverse component of the wavenumber and Δk = 0.035 rad Mm{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗

Comparative study of water reactivity with Mo{sub 2}O{sub y}{sup −} and W{sub 2}O{sub y}{sup −} clusters: A combined experimental and theoretical investigation

A computational investigation of the Mo{sub 2}O{sub y}{sup −} + H{sub 2}O (y = 4, 5) reactions as well as a photoelectron spectroscopic probe of the deuterated Mo{sub 2}O{sub 6}D{sub 2}{sup −} product have been carried out to understand a puzzling question from a previous study: Why is the rate constant determined for the Mo{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O reaction, the terminal reaction in the sequential oxidation of Mo{sub 2}O{sub y}{sup −} by water, higher than the W{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O reaction? This disparity was intriguing because W{sub 3}O{sub y}{sup −} clusters were found to be more reactive toward water than their Mo{sub 3}O{sub y}{sup −} analogs. A comparison of molecular structures reveals that the lowest energy structure of Mo{sub 2}O{sub 5}{sup −} provides a less hindered water addition site than the W{sub 2}O{sub 5}{sup −} ground state structure. Several modes of water addition to the most stable molecular and electronic structures of Mo{sub 2}O{sub 4}{sup −} and Mo{sub 2}O{sub 5}{sup −} were explored computationally. The various modes are discussed and compared with previous computational studies on W{sub 2}O{sub y}{sup −} + H{sub 2}O reactions. Calculated free energy reaction profiles show lower barriers for the initial Mo{sub 2}O{sub y}{sup −} + H{sub 2}O addition, consistent with the higher observed rate constant. The terminal Mo{sub 2}O{sub y}{sup −} sequential oxidation product predicted computationally was verified by the anion photoelectron spectrum of Mo{sub 2}O{sub 6}D{sub 2}{sup −}. Based on the computational results, this anion is a trapped dihydroxide intermediate in the Mo{sub 2}O{sub 5}{sup −} + H{sub 2}O/D{sub 2}O → Mo{sub 2}O{sub 6}{sup −} + H{sub 2}/D{sub 2} reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Effective Field Theory of Large Scale Structures at two loops

Here, large scale structure surveys promise to be the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime of dark matter, where correlation functions are computed in an expansion of the wavenumber k of a mode over the wavenumber associated with the non-linear scale k NL . Since most of the information is contained at high wavenumbers, it is necessary to compute higher order corrections to correlation functions. After the one-loop correction to the matter power spectrum, we estimate that the next leading one is the two-loop contribution, which we compute here. At this order in k/k NL , there is only one counterterm in the EFTofLSS that must be included, though this term contributes both at tree-level and in several one-loop diagrams. We also discuss correlation functions involving the velocity and momentum fields. We find that the EFTofLSS prediction at two loops matches to percent accuracy the non-linear matter power spectrum at redshift zero up to k~ 0.6 h Mpc –1 , requiring just one unknown coefficient that needs to be fit to observations. Given that Standard Perturbation Theory stops converging at redshift zero at k~ 0.1 h Mpc –1 , our results demonstrate the possibility of accessing a factor of order 200 more dark matter quasi-linear modes than naively expected. If the remaining observational challenges to accessing these modes can be addressed with similar success, our results show that there is tremendous potential for large scale structure surveys to explore the primordial universe.

79 ASTRONOMY AND ASTROPHYSICS↗

Ray tracing survey of Z mode emissions from source regions in the high-altitude auroral zone

The ray tracing computer program described by Menietti and Lin (1985) was used to investigate the propagation of Z mode emissions from sources in the auroral zone. The calculation results indicate that the propagation is primarily perpendicular to the magnetic field line (horizontal propagation) for almost all sources considered, except when the wave source is assumed to be unrestricted by the cyclotron maser mechanism. While the propagation is initially downward, refraction rapidly increases the wave normal angle, and only propagation at near-constant altitude occurs. The frequency bandwidth estimated from the ray paths was found to be less than that observed by the DE 1 satellite. Large horizontal magnetic field gradients associated with field-aligned currents produce downward propagation but are still not sufficient to produce the observed bandwidths. The results suggest that wave growth may be due to mechanisms in addition to cyclotron maser resonance.

Menietti, J. D.↗

System for analysis of LANDSAT agricultural data: Automatic computer-assisted proportion estimation of local areas

The author has identified the following significant results. A conceptual man machine system framework was created for a large scale agricultural remote sensing system. The system is based on and can grow out of the local recognition mode of LACIE, through a gradual transition wherein computer support functions supplement and replace AI functions. Local proportion estimation functions are broken into two broad classes: (1) organization of the data within the sample segment; and (2) identification of the fields or groups of fields in the sample segment.

Nalepka, R. F.↗

Quasi photonic crystal fiber for chemical sensing purpose in the terahertz regime: design and analysis

In this work, a novel quasi-photonic crystal fiber has been proposed, for the first time, in the chemical sensing purpose in the terahertz (THz) regime. Along with the sensing response, power fraction, scattering loss, effective mode area, and V parameter have been numerically computed by the full-vector finite element method with anisotropic circular perfect matched layers. Numerically computed results show that the proposed sensor offers 70.94%, 71.06%, and 72.19% sensing responses for targeted analytes water, ethanol, and benzene respectively at the optical frequency f = 1 THz. Besides, effective mode area of 1.43 × 10{sup 5} µm{sup 2}, 1.48 × 10{sup 5} µm{sup 2} and 1.55 × 10{sup 5} µm{sup 2} have found at the same time for the same analytes. The Q-PCF model proposed in this paper have bright aspects for practical applications in clinical and diagnostic sensing, medical imaging, environmental monitoring purpose and many other fields related to it.

36 MATERIALS SCIENCE↗