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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 OSTI2021

TQEA: Temporal Quantum Error Analysis

For the last few years quantum computers have captured researchers’ interest in solving complicated problems in finance, chemistry, machine learning, and many other NP problems. Quantum computing benefits from parallel computation, entanglement, and calculation speedup compared to classical computing. Even though the operations and number of qubits in quantum computers are limited, previous research showed that using quantum computers can be beneficial. These benefits gained researchers’ interest to work on the improvement of quantum computers and overcome the limitations by building more advanced quantum computers with fault tolerance capability, more physical qubits, and better operational gates. In practice, Quantum applications would be translated into Quantum Circuits and each circuit can contain one or many entanglements (s), single qubits operations, and readouts. The importance of running Quantum applications with controlled errors or without errors is critical to the desired result from Quantum readout. In this paper, we study the characteristics of superconducting quantum machines along with the previously proposed methods of Quantum error detection/correction and in order to build a better error model we propose a temporal method for analyzing the the behavior of qubits errors (T1 and T2), frequency of operation, entanglement errors, and readout errors. In order to detect and predict the behavior of each machine, we use simple exponential smoothing analysis on heuristic calibration data. Finally, based on observation, we show that based on frequency, qubits, readout and single operation errors we can build a temporal based model to study and predict the outcome of runs on each Quantum machine.

Baheri, Betis↗
DOE OSTI2016

WE-AB-209-10: Optimizing the Delivery of Sequential Fluence Maps for Efficient VMAT Delivery

Purpose: To develop an optimization model and solution approach for computing MLC leaf trajectories and dose rates for high quality matching of a set of optimized fluence maps to be delivered sequentially around a patient in a VMAT treatment. Methods: We formulate the fluence map matching problem as a nonlinear optimization problem where time is discretized but dose rates and leaf positions are continuous variables. For a given allotted time, which is allocated across the fluence maps based on the complexity of each fluence map, the optimization problem searches for the best leaf trajectories and dose rates such that the original fluence maps are closely recreated. Constraints include maximum leaf speed, maximum dose rate, and leaf collision avoidance, as well as the constraint that the ending leaf positions for one map are the starting leaf positions for the next map. The resulting model is non-convex but smooth, and therefore we solve it by local searches from a variety of starting positions. We improve solution time by a custom decomposition approach which allows us to decouple the rows of the fluence maps and solve each leaf pair individually. This decomposition also makes the problem easily parallelized. Results: We demonstrate method on a prostate case and a head-and-neck case and show that one can recreate fluence maps to high degree of fidelity in modest total delivery time (minutes). Conclusion: We present a VMAT sequencing method that reproduces optimal fluence maps by searching over a vast number of possible leaf trajectories. By varying the total allotted time given, this approach is the first of its kind to allow users to produce VMAT solutions that span the range of wide-field coarse VMAT deliveries to narrow-field high-MU sliding window-like approaches.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Local element operations for curved simplex meshes

Summary Mesh optimization procedures are generally a combination of node smoothing and discrete operations which affect a small number of elements to improve the quality of the overall mesh. These procedures are useful as a post‐processing step in mesh generation procedures and in applications such as fluid simulations with severely deforming domains. In order to perform high‐order mesh optimization, these ingredients must also be extended to high‐order (curved) meshes. In this work, we present a method to perform local element operations on curved meshes. The mesh operations discussed in this work are edge/face swaps, edge collapses, and edge splitting (more generally refinement) for triangular and tetrahedral meshes. These local operations are performed by first identifying the patch of elements which contain the edge/face being acted on, performing the operation as a “straight‐sided one" by placing the high‐order nodes via an isoparametric mapping from the master element, and smoothing the high‐order nodes on the elements in the patch by minimizing a Jacobian‐based high‐order mesh distortion measure. Since the initial “straight‐sided guess” from the placement of the nodes via the isoparametric mapping frequently results in invalid elements, the distortion measure must be regularized which allows for mesh untangling for the optimization to succeed. We present several examples in 2D and 3D to demonstrate these local operations and how they can be combined with a high‐order node smoothing procedure to maintain mesh quality when faced with severe deformations.

Shi, A.↗
DOE OSTI2014

A numerical method for the quasi-incompressible Cahn–Hilliard–Navier–Stokes equations for variable density flows with a discrete energy law

In this paper, we investigate numerically a diffuse interface model for the Navier–Stokes equation with fluid–fluid interface when the fluids have different densities [48]. Under minor reformulation of the system, we show that there is a continuous energy law underlying the system, assuming that all variables have reasonable regularities. It is shown in the literature that an energy law preserving method will perform better for multiphase problems. Thus for the reformulated system, we design a C{sup 0} finite element method and a special temporal scheme where the energy law is preserved at the discrete level. Such a discrete energy law (almost the same as the continuous energy law) for this variable density two-phase flow model has never been established before with C{sup 0} finite element. A Newton method is introduced to linearise the highly non-linear system of our discretization scheme. Some numerical experiments are carried out using the adaptive mesh to investigate the scenario of coalescing and rising drops with differing density ratio. The snapshots for the evolution of the interface together with the adaptive mesh at different times are presented to show that the evolution, including the break-up/pinch-off of the drop, can be handled smoothly by our numerical scheme. The discrete energy functional for the system is examined to show that the energy law at the discrete level is preserved by our scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Adjoint methods for aerodynamic wing design

A model inverse design problem is used to investigate the effect of flow discontinuities on the optimization process. The optimization involves finding the cross-sectional area distribution of a duct that produces velocities that closely match a targeted velocity distribution. Quasi-one-dimensional flow theory is used, and the target is chosen to have a shock wave in its distribution. The objective function which quantifies the difference between the targeted and calculated velocity distributions may become non-smooth due to the interaction between the shock and the discretization of the flowfield. This paper offers two techniques to resolve the resulting problems for the optimization algorithms. The first, shock-fitting, involves careful integration of the objective function through the shock wave. The second, coordinate straining with shock penalty, uses a coordinate transformation to align the calculated shock with the target and then adds a penalty proportional to the square of the distance between the shocks. The techniques are tested using several popular sensitivity and optimization methods, including finite-differences, and direct and adjoint discrete sensitivity methods. Two optimization strategies, Gauss-Newton and sequential quadratic programming (SQP), are used to drive the objective function to a minimum.

Grossman, Bernard↗
DOE OSTI2020

Multi‐hypothesis comparison of Farquhar and Collatz photosynthesis models reveals the unexpected influence of empirical assumptions at leaf and global scales

Abstract Mechanistic photosynthesis models are at the heart of terrestrial biosphere models (TBMs) simulating the daily, monthly, annual and decadal rhythms of carbon assimilation ( A ). These models are founded on robust mathematical hypotheses that describe how A responds to changes in light and atmospheric CO 2 concentration. Two predominant photosynthesis models are in common usage: Farquhar (FvCB) and Collatz (CBGB). However, a detailed quantitative comparison of these two models has never been undertaken. In this study, we unify the FvCB and CBGB models to a common parameter set and use novel multi‐hypothesis methods (that account for both hypothesis and parameter variability) for process‐level sensitivity analysis. These models represent three key biological processes: carboxylation, electron transport, triose phosphate use (TPU) and an additional model process: limiting‐rate selection. Each of the four processes comprises 1–3 alternative hypotheses giving 12 possible individual models with a total of 14 parameters. To broaden inference, TBM simulations were run and novel, high‐resolution photosynthesis measurements were made. We show that parameters associated with carboxylation are the most influential parameters but also reveal the surprising and marked dominance of the limiting‐rate selection process (accounting for 57% of the variation in A vs. 22% for carboxylation). The limiting‐rate selection assumption proposed by CBGB smooths the transition between limiting rates and always reduces A below the minimum of all potentially limiting rates, by up to 25%, effectively imposing a fourth limitation on A . Evaluation of the CBGB smoothing function in three TBMs demonstrated a reduction in global A by 4%–10%, equivalent to 50%–160% of current annual fossil fuel emissions. This analysis reveals a surprising and previously unquantified influence of a process that has been integral to many TBMs for decades, highlighting the value of multi‐hypothesis methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Laser welding and post weld treatment of modified 9Cr-1MoVNb steel

Laser welding and post weld laser treatment of modified 9Cr-1MoVNb steels (Grade P91) were performed in this preliminary study to investigate the feasibility of using laser welding process as a potential alternative to arc welding methods for solving the Type IV cracking problem in P91 steel welds. The mechanical and metallurgical testing of the pulsed Nd:YAG laser-welded samples shows the following conclusions: (1) both bead-on-plate and circumferential butt welds made by a pulsed Nd:YAG laser show good welds that are free of microcracks and porosity. The narrow heat affected zone has a homogeneous grain structure without conventional soft hardness zone where the Type IV cracking occurs in conventional arc welds. (2) The laser weld tests also show that the same laser welder has the potential to be used as a multi-function tool for weld surface remelting, glazing or post weld tempering to reduce the weld surface defects and to increase the cracking resistance and toughness of the welds. (3) The Vicker hardness of laser welds in the weld and heat affected zone was 420-500 HV with peak hardness in the HAZ compared to 240 HV of base metal. Post weld laser treatment was able to slightly reduce the peak hardness and smooth the hardness profile, but failed to bring the hardness down to below 300 HV due to insufficient time at temperature and too fast cooling rate after the time. Though optimal hardness of weld made by laser is to be determined for best weld strength, methods to achieve the post weld laser treatment temperature, time at the temperature and slow cooling rate need to be developed. (4) Mechanical testing of the laser weld and post weld laser treated samples need to be performed to evaluate the effects of laser post treatments such as surface remelting, glazing, re-hardening, or tempering on the strength of the welds.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-J-182: A Feasibility Study Evaluating Automatic Identification of Gross Tumor Volume for Breast Cancer Radiotherapy Using Dynamic Contrast-Enhanced MR Imaging

Purpose: To develop a computerized pharmacokinetic model-free Gross Tumor Volume (GTV) segmentation method based on dynamic contrastenhanced MRI (DCE-MRI) data that can improve physician GTV contouring efficiency. Methods: 12 patients with biopsy-proven early stage breast cancer with post-contrast enhanced DCE-MRI images were analyzed in this study. A fuzzy c-means (FCM) clustering-based method was applied to segment 3D GTV from pre-operative DCE-MRI data. A region of interest (ROI) is selected by a clinician/physicist, and the normalized signal evolution curves were calculated by dividing the signal intensity enhancement value at each voxel by the pre-contrast signal intensity value at the corresponding voxel. Three semi-quantitative metrics were analyzed based on normalized signal evolution curves: initial Area Under signal evolution Curve (iAUC), Immediate Enhancement Ratio (IER), and Variance of Enhancement Slope (VES). The FCM algorithm wass applied to partition ROI voxels into GTV voxels and non-GTV voxels by using three analyzed metrics. The partition map for the smaller cluster is then generated and binarized with an automatically calculated threshold. To reduce spurious structures resulting from background, a labeling operation was performed to keep the largest three-dimensional connected component as the identified target. Basic morphological operations including hole-filling and spur removal were useutilized to improve the target smoothness. Each segmented GTV was compared to that drawn by experienced radiation oncologists. An agreement index was proposed to quantify the overlap between the GTVs identified using two approaches and a thershold value of 0.4 is regarded as acceptable. Results: The GTVs identified by the proposed method were overlapped with the ones drawn by radiation oncologists in all cases, and in 10 out of 12 cases, the agreement indices were above the threshold of 0.4. Conclusion: The proposed automatic segmentation method was shown to be promising and might be used to improve physician contouring efficiency. J Horton receives grant from NIH and Varian Medical Systems; F-F Yin receives grant from Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Biases in southern hemisphere climate trends induced by coarsely specifying the temporal resolution of stratospheric ozone

Abstract Global climate models that do not include interactive middle atmosphere chemistry, such as most of those contributing to the Coupled Model Intercomparison Project Phase 5, typically specify stratospheric ozone using monthly mean, zonal mean values and linearly interpolate to the time resolution of the model. We show that this method leads to significant biases in the simulated climate of the southern hemisphere (SH) over the late twentieth century. Previous studies have attributed similar biases in simulated SH climate change to the effect of the spatial smoothing of the specified ozone, i.e., to using zonal mean concentrations. We here show that the bias in climate trends due to undersampling of the rapid temporal changes in ozone during the seasonal evolution of the Antarctic ozone hole is considerable and reaches all the way into the troposphere. Our results suggest that the bias can be substantially reduced by specifying daily ozone concentrations.

Neely, III, R. R.↗
DOE OSTI2023

A Minkowski difference-based advancing front packing technique for generating convex noncircular particles in complex domains

In this work, a Minkowski difference-based advancing front approach is proposed to generate convex and non-circular particles in a predefined computational domain. Two specific algorithms are developed to handle the contact conformity of generated particles with the boundaries of the computational domain. The first, called the open form, is used to handle the smooth contact of generated particles with (external) boundaries, while the other, called the closed form, is proposed to handle the internal boundaries of a computational domain with a complex cavity. The Gilbert-Johnson-Keerthi (GJK) method is used to efficiently solve the contact detection between the newly generated particle at the front and existing particles. Furthermore, the problem of one-sided particle lifting, which can cause some defects in the packing structure in existing advancing front methods during packing generation, is highlighted and an effective solution is developed. Several examples of increasing complexity are used to demonstrate the efficiency and applicability of the proposed packing generation approach. The numerical results show that the generated packing is not only more uniform, but also achieves a higher packing density than existing advancing front methods.

42 ENGINEERING↗
DOE OSTI2023

Efficient Multigrid Reduction-in-Time for Method-of-Lines Discretizations of Linear Advection

Parallel-in-time methods for partial differential equations (PDEs) have been the subject of intense development over recent decades, particularly for diffusion-dominated problems. It has been widely reported in the literature, however, that many of these methods perform quite poorly for advection-dominated problems. In this report we analyze the particular iterative parallel-in-time algorithm of multigrid reduction-in-time (MGRIT) for discretizations of constant-wave-speed linear advection problems. We focus on common method-of-lines discretizations that employ upwind finite differences in space and Runge-Kutta methods in time. Using a convergence framework we developed in previous work, we prove for a subclass of these discretizations that, if using the standard approach of rediscretizing the fine-grid problem on the coarse grid, robust MGRIT convergence with respect to CFL number and coarsening factor is not possible. This poor convergence and non-robustness is caused, at least in part, by an inadequate coarse-grid correction for smooth Fourier modes in space-time known as characteristic components. We propose an alternative coarse-grid operator that provides a better correction of these modes. This coarse-grid operator is related to previous work and uses a semi-Lagrangian discretization combined with an implicitly treated truncation error correction. Theory and numerical experiments show the proposed coarse-grid operator yields fast MGRIT convergence for many of the method-of-lines discretizations considered, including for both implicit and explicit discretizations of high order. Parallel results demonstrate speed-up over sequential time-stepping.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Singularities, swallowtails and Dirac points. An analysis for families of Hamiltonians and applications to wire networks, especially the Gyroid

Motivated by the Double Gyroid nanowire network we develop methods to detect Dirac points and classify level crossings, aka. singularities in the spectrum of a family of Hamiltonians. The approach we use is singularity theory. Using this language, we obtain a characterization of Dirac points and also show that the branching behavior of the level crossings is given by an unfolding of A{sub n} type singularities. Which type of singularity occurs can be read off a characteristic region inside the miniversal unfolding of an A{sub k} singularity. We then apply these methods in the setting of families of graph Hamiltonians, such as those for wire networks. In the particular case of the Double Gyroid we analytically classify its singularities and show that it has Dirac points. This indicates that nanowire systems of this type should have very special physical properties. - Highlights: Black-Right-Pointing-Pointer New method for analytically finding Dirac points. Black-Right-Pointing-Pointer Novel relation of level crossings to singularity theory. Black-Right-Pointing-Pointer More precise version of the von-Neumann-Wigner theorem for arbitrary smooth families of Hamiltonians of fixed size. Black-Right-Pointing-Pointer Analytical proof of the existence of Dirac points for the Gyroid wire network.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Planck intermediate results. XII: Diffuse Galactic components in the Gould Belt system

We perform here an analysis of the diffuse low-frequency Galactic components in the southern part of the Gould Belt system (130° ≤ l ≤ 230° and -50° ≤ b ≤ -10°). Strong ultra-violet flux coming from the Gould Belt super-association is responsible for bright diffuse foregrounds that we observe from our position inside the system and that can help us improve our knowledge of the Galactic emission. Free-free emission and anomalous microwave emission (AME) are the dominant components at low frequencies (ν < 40 GHz), while synchrotron emission is very smooth and faint. We separated diffuse free-free emission and AME from synchrotron emission and thermal dust emission by using Planck data, complemented by ancillary data, using the correlated component analysis (CCA) component-separation method and we compared our results with the results of cross-correlation of foreground templates with the frequency maps. We estimated the electron temperature T e from Hα and free-free emission using two methods (temperature-temperature plot and cross-correlation) and obtained T e ranging from 3100 to 5200K for an effective fraction of absorbing dust along the line of sight of 30% (f d = 0.3). We estimated the frequency spectrum of the diffuse AME and recovered a peak frequency (in flux density units) of 25.5 ± 1.5 GHz. We verified the reliability of this result with realistic simulations that include biases in the spectral model for the AME and in the free-free template. By combining physical models for vibrational and rotational dust emission and adding the constraints from the thermal dust spectrum from Planck and IRAS, we are able to present a good description of the AME frequency spectrum for plausible values of the local density and radiation field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

QCD Phase Diagram According to the Center Group

We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem is absent and the model becomes accessible to Monte Carlo techniques also at finite chemical potential. We simulate the system by using a generalized Prokof'ev-Svistunov worm algorithm and compare the results to a low temperature expansion. The phase diagram is determined as a function of temperature, chemical potential, and quark mass. The shape and quark mass dependence of the phase boundaries are as expected for QCD. The transition into the deconfined phase is smooth throughout, without any discontinuities or critical points.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Reproducing heavy-ion fusion cross sections at extreme sub-barrier energies with a simple formula: Analysis of fusion hindrance with a Gaussian barrier distribution

Heavy-ion fusion hindrance occurs at extreme sub-barrier energies. This behavior is well reproduced with a simple cross section formula, which was developed by Siwek-Wilczynska et al., based on a single-Gaussian distribution of fusion barrier heights, before the discovery of the hindrance phenomenon. This expression has not yet been widely used and referenced in the literature. An analysis by using this simple formula is presented for 29 systems, from 16 O + 18 O to 64 Ni + 124 Sn , all being measured down to less than 10μb. The agreement with the data is even better than the ones from sophisticated Coupled-channels calculations. This simple expression also applies to fusion reactions in lighter systems. Here, the three parameters contained in this formula vary in a relatively smooth fashion over the whole mass range, and can be used to extrapolate cross sections or to obtain an estimate of the excitation function for systems which have not been measured. Extensions and restrictions of this method are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

SCEC/USGS Community Stress-Drop Validation Study: How Spectral Fitting Approaches Influence Measured Source Parameters

Spectral source parameters used to estimate an earthquake’s stress drop (⁠Δσ⁠) can vary significantly across measurement approaches. The Statewide California Earthquake Center/U.S. Geological Survey Community Stress‐Drop Validation Study was initiated to compare source parameter estimates, focusing initially on a dataset from the 2019 Ridgecrest earthquake sequence. As part of that validation effort, here we focus on one potential source of uncertainty: whether spectral fitting approaches alone, applied to a common set of spectra from the 2019 Ridgecrest sequence result in different source parameter estimates. By using a common set of benchmark spectra analyzed across a consistent frequency band of 1–40 Hz, we eliminate many sources of variability. A subgroup of validation study participants volunteered to estimate the low‐frequency displacement (⁠Ω 0 ⁠) and corner frequency (⁠ƒ c ⁠) by fitting a smooth function to benchmark displacement spectra. Participants used linear‐ or log‐sampled spectra, assumed a Brune or Boatwright spectral model, and applied different misfit criteria. We compare 17 approaches used to estimate ⁠Ω 0 ⁠, ƒ c ⁠, and Δσ for 54 earthquake spectra. Our results reveal that 35% of events have Δσ estimates within a factor of two, whereas others exhibit variations exceeding an order of magnitude. The variability in and can largely be attributed to whether a spectrum is consistent with the smooth function of an idealized simple crack model. The trade‐off between Ω 0 and ƒ c may be more pronounced when using linearly sampled spectra, as higher frequency spectral bumps control the fits. As expected, methods that assumed a Boatwright model tended to have lower Ω 0 and somewhat higher ƒ c compared to those assuming a Brune model, although resulting Δσ estimates are similar. Finally, when compared to the overall validation study results, the fitting approach alone may account for between 5% and 90% (25% on average) of the total variability in spectral Δσ⁠.

58 GEOSCIENCES↗
DOE OSTI2019

Pore Formation in the Laminar Structure of Wear-Resistant Modified Powder Coatings

The open porosity of wear-resistant modified coatings is investigated, and their macrostructure is analyzed. A statistical method is proposed for describing the formation of porosity in the laminar structure of a powder coating. The matrix of transition probabilities is determined for a uniform Markov chain. The porosity of a coating on a smooth substrate is calculated.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Effects of turbulence in a planetary atmosphere on radio occultation

A formulation is given for the correlation functions for the log-amplitude and phase fluctuations of both spherical and plane waves propagating in a turbulent medium whose correlation function for refractive index fluctuations is described by the product of a function of the average coordinate and a function of the difference coordinate. The results are applied to radio occultation of a flyby space probe by the atmosphere of Venus, assuming that the turbulence in the atmosphere exists as a layer, that it is localized, isotropic, and smoothly varying, and that the localized turbulence is described by the Kolmogorov spectrum. Closed-form solutions for both variances and frequency spectra of the log-amplitude and phase fluctuations are obtained using Rytov's method, and it is seen that the shape of the frequency spectra depends greatly on the characteristics and extent of the turbulence.

Woo, R.↗