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All sources NASA NTRS DOE OSTI

DOE OSTI2023

An implicit particle code with exact energy and charge conservation for electromagnetic studies of dense plasmas

A collisional particle code based on implicit energy- and charge-conserving methods is presented. A modified version of the particle-suppressed Jacobian-Free Newton-Krylov method that can enhance the solver efficiency is introduced. Mathematically, it is shown that this new approach can be viewed as a fixed-point iteration method for the particle positions. The model can exactly conserve global energy and local charge and can efficiently use time steps larger than the plasma period. In conclusion, the algorithm's ability to simulate dense plasmas accurately and efficiently is quantified by simulating the dynamic compression of a plasma slab via a magnetic piston in 1D planar geometry.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Convergence of Spectral Discretizations of the Vlasov--Poisson System

Here we prove the convergence of a spectral discretization of the Vlasov-Poisson system. The velocity term of the Vlasov equation is discretized using either Hermite functions on the infinite domain or Legendre polynomials on a bounded domain. The spatial term of the Vlasov and Poisson equations is discretized using periodic Fourier expansions. Boundary conditions are treated in weak form through a penalty type term that can be applied also in the Hermite case. As a matter of fact, stability properties of the approximated scheme descend from this added term. The convergence analysis is carried out in detail for the 1D-1V case, but results can be generalized to multidimensional domains, obtained as Cartesian product, in both space and velocity. The error estimates show the spectral convergence under suitable regularity assumptions on the exact solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Model certainty in cellular network-driven processes with missing data

Mathematical models are often used to explore network-driven cellular processes from a systems perspective. However, a dearth of quantitative data suitable for model calibration leads to models with parameter unidentifiability and questionable predictive power. Here we introduce a combined Bayesian and Machine Learning Measurement Model approach to explore how quantitative and non-quantitative data constrain models of apoptosis execution within a missing data context. We find model prediction accuracy and certainty strongly depend on rigorous data-driven formulations of the measurement, and the size and make-up of the datasets. For instance, two orders of magnitude more ordinal (e.g., immunoblot) data are necessary to achieve accuracy comparable to quantitative (e.g., fluorescence) data for calibration of an apoptosis execution model. Notably, ordinal and nominal (e.g., cell fate observations) non-quantitative data synergize to reduce model uncertainty and improve accuracy. Finally, we demonstrate the potential of a data-driven Measurement Model approach to identify model features that could lead to informative experimental measurements and improve model predictive power.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1983

Planning Transport and Manufacturing for Lowest Cost

A method applicable to transportation and manufacturing. New algorithm alleviates some mathematical difficulties of planning segmented trajectories for lowest cost. Algorithm involves modified Newtonian iterative method in which periapse times, closest approach distances, and orientations of approach hyperbolas serves as independent variables.

Damario, L. A.↗

NASA NTRS1984

Advances in electrophoretic separations

Free fluid electrophoresis is described using laboratory and space experiments combined with extensive mathematical modeling. Buoyancy driven convective flows due to thermal and concentration gradients are absent in the reduced gravity environment of space. The elimination of convection in weightlessness offers possible improvements in electrophoresis and other separation methods which occur in fluid media. The mathematical modeling suggests new ways of doing electrophoresis in space and explains various phenomena observed during past experiments. The extent to which ground based separation techniques are limited by gravity induced convection is investigated and space experiments are designed to evaluate specific characteristics of the fluid/particle environment. A series of experiments are proposed that require weightlessness and apparatus is developed that can be used to carry out these experiments in the near future.

Snyder, R. S.↗

DOE OSTI2015

Comparison of deterministic and stochastic methods for time-dependent Wigner simulations

Recently a Monte Carlo method based on signed particles for time-dependent simulations of the Wigner equation has been proposed. While it has been thoroughly validated against physical benchmarks, no technical study about its numerical accuracy has been performed. To this end, this paper presents the first step towards the construction of firm mathematical foundations for the signed particle Wigner Monte Carlo method. An initial investigation is performed by means of comparisons with a cell average spectral element method, which is a highly accurate deterministic method and utilized to provide reference solutions. Several different numerical tests involving the time-dependent evolution of a quantum wave-packet are performed and discussed in deep details. In particular, this allows us to depict a set of crucial criteria for the signed particle Wigner Monte Carlo method to achieve a satisfactory accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

A comparison of preconditioned Krylov subspace methods for large‐scale nonsymmetric linear systems

Summary Preconditioned Krylov subspace (KSP) methods are widely used for solving large‐scale sparse linear systems arising from numerical solutions of partial differential equations (PDEs). These linear systems are often nonsymmetric due to the nature of the PDEs, boundary or jump conditions, or discretization methods. While implementations of preconditioned KSP methods are usually readily available, it is unclear to users which methods are the best for different classes of problems. In this work, we present a comparison of some KSP methods, including GMRES, TFQMR, BiCGSTAB, and QMRCGSTAB, coupled with three classes of preconditioners, namely, Gauss–Seidel, incomplete LU factorization (including ILUT, ILUTP, and multilevel ILU), and algebraic multigrid (including BoomerAMG and ML). Theoretically, we compare the mathematical formulations and operation counts of these methods. Empirically, we compare the convergence and serial performance for a range of benchmark problems from numerical PDEs in two and three dimensions with up to millions of unknowns and also assess the asymptotic complexity of the methods as the number of unknowns increases. Our results show that GMRES tends to deliver better performance when coupled with an effective multigrid preconditioner, but it is less competitive with an ineffective preconditioner due to restarts. BoomerAMG with a proper choice of coarsening and interpolation techniques typically converges faster than ML, but both may fail for ill‐conditioned or saddle‐point problems, whereas multilevel ILU tends to succeed. We also show that right preconditioning is more desirable. This study helps establish some practical guidelines for choosing preconditioned KSP methods and motivates the development of more effective preconditioners.

Ghai, Aditi↗

DOE OSTI2016

SU-F-J-96: Comparison of Frame-Based and Mutual Information Registration Techniques for CT and MR Image Sets

Purpose: To compare the accuracy of CT-MR registration using a mutual information method with registration using a frame-based localizer box. Methods: Ten patients having the Leksell head frame and scanned with a modality specific localizer box were imported into the treatment planning system. The fiducial rods of the localizer box were contoured on both the MR and CT scans. The skull was contoured on the CT images. The MR and CT images were registered by two methods. The frame-based method used the transformation that minimized the mean square distance of the centroids of the contours of the fiducial rods from a mathematical model of the localizer. The mutual information method used automated image registration tools in the TPS and was restricted to a volume-of-interest defined by the skull contours with a 5 mm margin. For each case, the two registrations were adjusted by two evaluation teams, each comprised of an experienced radiation oncologist and neurosurgeon, to optimize alignment in the region of the brainstem. The teams were blinded to the registration method. Results: The mean adjustment was 0.4 mm (range 0 to 2 mm) and 0.2 mm (range 0 to 1 mm) for the frame and mutual information methods, respectively. The median difference between the frame and mutual information registrations was 0.3 mm, but was not statistically significant using the Wilcoxon signed rank test (p=0.37). Conclusion: The difference between frame and mutual information registration techniques was neither statistically significant nor, for most applications, clinically important. These results suggest that mutual information is equivalent to frame-based image registration for radiosurgery. Work is ongoing to add additional evaluators and to assess the differences between evaluators.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

AIR Algebraic Multigrid for a Space-Time Hybridizable Discontinuous Galerkin Discretization of Advection(-Diffusion)

This article investigates the efficiency, robustness, and scalability of approximate ideal restriction (AIR) algebraic multigrid as a preconditioner in the all-at-once solution of a space-time hybridizable discontinuous Galerkin discretization of advection-dominated flows. The motivation for this study is that the time-dependent advection-diffusion equation can be seen as a “steady” advection-diffusion problem in $(d+1)$-dimensions and AIR has been shown to be a robust solver for steady advection-dominated problems. Numerical examples demonstrate the effectiveness of AIR as a preconditioner for advection-diffusion problems on fixed and time-dependent domains, using both slab-by-slab and all-at-once space-time discretizations, and in the context of uniform and space-time adaptive mesh refinement. A closer look at the geometric coarsening structure that arises in AIR also explains why AIR can provide robust, scalable, space-time convergence on advective and hyperbolic problems, while most multilevel parallel-in-time schemes struggle with such problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

nautilus : boosting Bayesian importance nested sampling with deep learning

ABSTRACT We introduce a novel approach to boost the efficiency of the importance nested sampling (INS) technique for Bayesian posterior and evidence estimation using deep learning. Unlike rejection-based sampling methods such as vanilla nested sampling (NS) or Markov chain Monte Carlo (MCMC) algorithms, importance sampling techniques can use all likelihood evaluations for posterior and evidence estimation. However, for efficient importance sampling, one needs proposal distributions that closely mimic the posterior distributions. We show how to combine INS with deep learning via neural network regression to accomplish this task. We also introduce nautilus, a reference open-source python implementation of this technique for Bayesian posterior and evidence estimation. We compare nautilus against popular NS and MCMC packages, including emcee, dynesty, ultranest, and pocomc, on a variety of challenging synthetic problems and real-world applications in exoplanet detection, galaxy SED fitting and cosmology. In all applications, the sampling efficiency of nautilus is substantially higher than that of all other samplers, often by more than an order of magnitude. Simultaneously, nautilus delivers highly accurate results and needs fewer likelihood evaluations than all other samplers tested. We also show that nautilus has good scaling with the dimensionality of the likelihood and is easily parallelizable to many CPUs.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1980

Lagrangian methods in nonlinear plasma wave interaction

Analysis of nonlinear plasma wave interactions is usually very complicated, and simplifying mathematical approaches are highly desirable. The application of averaged-Lagrangian methods offers a considerable reduction in effort, with improved insight into synchronism and conservation (Manley-Rowe) relations. This chapter indicates how suitable Lagrangian densities have been defined, expanded, and manipulated to describe nonlinear wave-wave and wave-particle interactions in the microscopic, macroscopic and cold plasma models. Recently, further simplifications have been introduced by the use of techniques derived from Lie algebra. These and likely future developments are reviewed briefly.

Crawford, F. W.↗

DOE OSTI2018

A new mathematical approach to finding global solutions of the magnetic structure determination problem

Abstract Determination of magnetic structure is an important analytical procedure utilized in various fields ranging from fundamental condensed-matter physics and chemistry to advanced manufacturing. It is typically performed using a neutron diffraction technique; however, finding global solutions of the magnetic structure optimization problem represents a significant challenge. Generally, it is not possible to mathematically prove that the obtained magnetic structure is a truly global solution and that no solution exists when no acceptable structure is found. In this study, the global optimization technique called semidefinite relaxation of quadratic optimization, which has attracted much interest in the field of applied mathematics, is proposed to use as a new analytical method for the determination of magnetic structure, followed by the application of polarized neutron diffraction data. This mathematical approach allows avoiding spurious local solutions, decreasing the amount of time required to find a tentative solution and finding multiple solutions when they exist.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

Two dimensional aerodynamic interference effects on oscillating airfoils with flaps in ventilated subsonic wind tunnels

The numerical computation of unsteady airloads acting upon thin airfoils with multiple leading and trailing-edge controls in two-dimensional ventilated subsonic wind tunnels is studied. The foundation of the computational method is strengthened with a new and more powerful mathematical existence and convergence theory for solving Cauchy singular integral equations of the first kind, and the method of convergence acceleration by extrapolation to the limit is introduced to analyze airfoils with flaps. New results are presented for steady and unsteady flow, including the effect of acoustic resonance between ventilated wind-tunnel walls and airfoils with oscillating flaps. The computer program TWODI is available for general use and a complete set of instructions is provided.

Fromme, J.↗

NASA NTRS1987

Spacelab experiments on space motion sickness

Recent research results from ground and flight experiments on motion sickness and space sickness conducted by the Man Vehicle Laboratory are reviewed. New tools developed include a mathematical model for motion sickness, a method for quantitative measurements of skin pallor and blush in ambulatory subjects, and a magnitude estimation technique for ratio scaling of nausea or discomfort. These have been used to experimentally study the time course of skin pallor and subjective symptoms in laboratory motion sickness. In prolonged sickness, subjects become hypersensitive to nauseogenic stimuli. Results of a Spacelab-1 flight experiment are described in which four observers documented the stimulus factors for and the symptoms/signs of space sickness. The clinical character of space sickness differs somewhat from acute laboratory motion sickness. However SL-1 findings support the view that space sickness is fundamentally a motion sickness. Symptoms were subjectively alleviated by head movement restriction, maintenance of a familiar orientation with respect to the visual environment, and wedging between or strapping onto surfaces which provided broad contact cues confirming the absence of body motion.

Flight Experiment↗

NASA NTRS1993

Two-Stage Reduction Of Dynamical Models

No longer necessary to solve eigenvalue problems of high order. Component-mode projection-and-assembly model-reduction (COMPARE) method provides approximation of dynamics of vibrations of complicated, multiple flexible bodies by use of mathematical models of reduced order. Incorporates component-mode synthesis (CMS) method and enhanced projection-and-assembly (EP&A) method, described in "Enhanced Method of Reduction of Dynamical Models" (NPO-18402), providing for somewhat simplified two-stage process in which order of applicable mathematical models reduced. Reduced-order models used to design algorithms of control systems to suppress vibrations or otherwise control structure.

Lee, Allan Y.↗

DOE OSTI2021

The discrete Green's function paradigm for two-way coupled Euler–Lagrange simulation

We outline a methodology for the simulation of two-way coupled particle-laden flows. The drag force that couples fluid and particle momentum depends on the undisturbed fluid velocity at the particle location, and this latter quantity requires modelling. We demonstrate that the undisturbed fluid velocity, in the low particle Reynolds number limit, can be related exactly to the discrete Green's function of the discrete Stokes equations. In addition to hydrodynamics, the method can be extended to other physics present in particle-laden flows such as heat transfer and electromagnetism. The discrete Green's functions for the Navier–Stokes equations are obtained at low particle Reynolds number in a two-plane channel geometry. We perform verification at different Reynolds numbers for a particle settling under gravity parallel to a plane wall, for different wall-normal separations. Compared with other point-particle schemes, the Stokesian discrete Green's function approach is the most robust at low particle Reynolds number, accurate at all wall-normal separations. To account for degradation in accuracy away from the wall at finite Reynolds number, we extend the present methodology to an Oseen-like discrete Green's function. The extended discrete Green's function method is found to be accurate within 6% at all wall-normal separations for particle Reynolds numbers up to 24. Furthermore, the discrete Green's function approach is well suited to dilute systems with significant mass loading and this is highlighted by comparison against other Euler–Lagrange as well as particle-resolved simulations of gas–solid turbulent channel flow. Strong particle–turbulence coupling is observed in the form of turbulence modification and turbophoresis suppression, and these observations are placed in context of the different methods.

42 ENGINEERING↗

DOE OSTI2024

Multilevel Parareal Algorithm with Averaging for Oscillatory Problems

The present study is an extension of the work done by Peddle, Haut, and Wingate and Haut and Wingate, where a two-level Parareal method with mapping and averaging is examined. The method proposed in this paper is a multilevel Parareal method with arbitrarily many levels, which is not restricted to the two-level case. We give an asymptotic error estimate which reduces to the two-level estimate for the case when only two levels are considered. Introducing more than two levels has important consequences for the averaging procedure, as we choose separate averaging windows for each of the different levels, which is an additional new feature of the present study. The different averaging windows make the proposed method especially appropriate for nonlinear multiscale problems, because we can introduce a level for each intrinsic scale of the problem and adapt the averaging procedure such that we reproduce the behavior of the model on the particular scale resolved by the level. The method is applied to nonlinear differential equations. The nonlinearities can generate a range of frequencies in the problem. The computational cost of the new method is investigated and studied on several examples.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Identification and Mitigation of Droop Mechanism in Gallium Nitride (GaN)-Based Light Emitting Diodes (LEDs) (Final Report)

Many indirect methods are currently used to understand and quantify the efficiency loss mechanisms. Typically, measurement of the amount of optical power emitted vs the electrical power consumed is recorded and analyzed. This type of method relies on the use of fitting a mathematical model to this data and attempt to determine the causes of the various efficiency deficiencies. Our project moves away from this indirect method of analysis and focuses on measuring the electrons which pass through the LED directly. By analyzing the energy distribution of these electrons, it is possible to unambiguously identify certain loss mechanisms which are occurring.

36 MATERIALS SCIENCE↗