TATB Thermal Decomposition: An Improved Kinetic Model for Explosive Safety Analysis
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Materials science, Chemistry - Chemical explosives↗
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Results for “algorithmic differentiation”
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Bayesian sparse learning with preconditioned stochastic gradient MCMC and its applications
Deep neural networks have been successfully employed in an extensive variety of research areas, including solving partial differential equations. Despite its significant success, there are some challenges in effectively training DNN, such as avoiding overfitting in over-parameterized DNNs and accelerating the optimization in DNNs with pathological curvature. Here, we propose a Bayesian type sparse deep learning algorithm. The algorithm utilizes a set of spike-and-slab priors for the parameters in the deep neural network. The hierarchical Bayesian mixture will be trained using an adaptive empirical method. That is, one will alternatively sample from the posterior using preconditioned stochastic gradient Langevin Dynamics (PSGLD), and optimize the latent variables via stochastic approximation. The sparsity of the network is achieved while optimizing the hyperparameters with adaptive searching and penalizing. A popular SG-MCMC approach is Stochastic gradient Langevin dynamics (SGLD). However, considering the complex geometry in the model parameter space in nonconvex learning, updating parameters using a universal step size in each component as in SGLD may cause slow mixing. To address this issue, we apply a computationally manageable preconditioner in the updating rule, which provides a step-size parameter to adapt to local geometric properties. Moreover, by smoothly optimizing the hyperparameter in the preconditioning matrix, our proposed algorithm ensures a decreasing bias, which is introduced by ignoring the correction term in the preconditioned SGLD. According to the existing theoretical framework, we show that the proposed algorithm can asymptotically converge to the correct distribution with a controllable bias under mild conditions. Numerical tests are performed on both synthetic regression problems and learning solutions of elliptic PDE, which demonstrate the accuracy and efficiency of the present work.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Fluctuating hydrodynamics and the Rayleigh–Plateau instability
The Rayleigh–Plateau instability occurs when surface tension makes a fluid column become unstable to small perturbations. At nanometer scales, thermal fluctuations are comparable to interfacial energy densities. Consequently, at these scales, thermal fluctuations play a significant role in the dynamics of the instability. These microscopic effects have previously been investigated numerically using particle-based simulations, such as molecular dynamics (MD), and stochastic partial differential equation–based hydrodynamic models, such as stochastic lubrication theory. In this paper, we present an incompressible fluctuating hydrodynamics model with a diffuse-interface formulation for binary fluid mixtures designed for the study of stochastic interfacial phenomena. An efficient numerical algorithm is outlined and validated in numerical simulations of stable equilibrium interfaces. We present results from simulations of the Rayleigh–Plateau instability for long cylinders pinching into droplets for Ohnesorge numbers of Oh = 0.5 and 5.0. Both stochastic and perturbed deterministic simulations are analyzed and ensemble results show significant differences in the temporal evolution of the minimum radius near pinching. Short cylinders, with lengths less than their circumference, were also investigated. As previously observed in MD simulations, we find that thermal fluctuations cause these to pinch in cases where a perturbed cylinder would be stable deterministically. Finally, we show that the fluctuating hydrodynamics model can be applied to study a broader range of surface tension–driven phenomena.
97 MATHEMATICS AND COMPUTING↗
Super-Resolution Ptychography with Small Segmented Detectors
To overcome the spatial resolution limit set by aperture-limited diffraction in traditional scanning transmission electron microscopy, microscopists have developed ptychography enabled by iterative phase retrieval algorithms and high-dynamic-range pixel array detectors. Current detector designs are limited by the data rate off chip, so a high-pixel-count detector has a proportionally lower frame rate than the few-segment detectors used for differential phase contrast (DPC) imaging. This slower acquisition speed leads to heightened vulnerability to scan noise, drift, and potential sample damage. This creates opportunities for repurposing fast segmented detectors for ptychography by trading a reduction in reciprocal space pixels for an increase in real space pixels. Here, we explore a strategy of oversampling in real space and instead apply detector pixel upsampling during the reconstruction process. Further, we demonstrate the viability of achieving super-resolution ptychography on thin objects using only 2 × 2 detector pixels, surpassing the resolution of integrated DPC (iDPC) imaging. With optimization using simulated datasets and experiments on MoTe 2 /WSe 2 bilayer moiré superlattices, we achieved super-resolution ptychography reconstructions under rapid acquisition conditions (37.5 pA, 1 μs dwell time), yielding over 50% improvements in contrast and information limit compared to annular dark field and iDPC imaging on the same detectors.
2D materials↗
Generic Discretization Library
The GenDiL library is a collection of C++ software abstractions designed to discretize and solve partial differential equations (PDEs) for high-performance computing (HPC) applications. Its primary focus is on modern C++ generic programming, which helps ensure portability across various hardware architectures. The central idea behind the library is to provide building blocks for numerical algorithms-such as discretization methods and iteration patterns-so that domain experts can focus on the math, rather than the low-level details of hardware or implementation. By defining abstractions for data types, iteration over computational grids, and scheduling of operations, the library isolates the high-level PDE algorithms from the platform-specific optimizations needed to achieve efficient performance.
Dudouit, Yohann [Lawrence Livermore National Labor↗
Multistep integration formulas for the numerical integration of the satellite problem
The use of two Class 2/fixed mesh/fixed order/multistep integration packages of the PECE type for the numerical integration of the second order, nonlinear, ordinary differential equation of the satellite orbit problem. These two methods are referred to as the general and the second sum formulations. The derivation of the basic equations which characterize each formulation and the role of the basic equations in the PECE algorithm are discussed. Possible starting procedures are examined which may be used to supply the initial set of values required by the fixed mesh/multistep integrators. The results of the general and second sum integrators are compared to the results of various fixed step and variable step integrators.
Lundberg, J. B.↗
An innovative air data system for the Space Shuttle Orbiter - Data analysis techniques
The Shuttle Entry Air Data System (SEADS) is an experimental system designed to supply research quality air data and to meet Orbiter operational air data requirements throughout entry. SEADS incorporates no mechanical devices but is based on the concept that the fuselage proper, whether symmetrical or not, can be instrumented so as to function both as a pitot-static probe and as a differential pressure flow direction sensor. Specifically SEADS consists of 20 flush orifices, each routed to a pair of absolute pressure transducers. A computational technique has been developed capable of extracting air data parameters solely from surface pressure measurements. The digital filtering algorithm implemented in SEADS is the natural adaptation to air data sensing of a technology widely used in navigation, guidance, and control systems.
Pruett, C. D.↗
Efficient parallel architecture for highly coupled real-time linear system applications
A systematic procedure is developed for exploiting the parallel constructs of computation in a highly coupled, linear system application. An overall top-down design approach is adopted. Differential equations governing the application under consideration are partitioned into subtasks on the basis of a data flow analysis. The interconnected task units constitute a task graph which has to be computed in every update interval. Multiprocessing concepts utilizing parallel integration algorithms are then applied for efficient task graph execution. A simple scheduling routine is developed to handle task allocation while in the multiprocessor mode. Results of simulation and scheduling are compared on the basis of standard performance indices. Processor timing diagrams are developed on the basis of program output accruing to an optimal set of processors. Basic architectural attributes for implementing the system are discussed together with suggestions for processing element design. Emphasis is placed on flexible architectures capable of accommodating widely varying application specifics.
Carroll, Chester C.↗
Modeling flow at the nozzle of a solid rocket motor
The mechanical behavior of a rocket motor internal flow field results in a system of nonlinear partial differential equations which can be solved numerically. The accuracy and the convergence of the solution of the system of equations depends largely on how precisely the sharp gradients can be resolved. An adaptive grid generation scheme is incorporated into the computer algorithm to enhance the capability of numerical modeling. With this scheme, the grid is refined as the solution evolves. This scheme significantly improves the methodology of solving flow problems in rocket nozzle by putting the refinement part of grid generation into the computer algorithm.
Chow, Alan S.↗
Algorithms for onboard orbit estimation with Tracking and Data Relay Satellite System data
An investigation is carried out to determine an appropriate estimation technique for onboard orbit determination using simulated Tracking and Data Relay Satellite System (TDRSS) data. Results are presented from studies done using three estimation techniques: an extended Kalman filter, a consider filter, and a sliding batch differential corrector. These estimators are evaluated when used with both baseline and worst-case TDRSS measurement errors and with tracking configurations for two types of orbits: a high-inclination, near-circular orbit with an altitude of 700 km and a moderately inclined, lower altitude orbit. Each estimation result is evaluated by comparing the true with the estimated ephemeris.
Dunham, J. B.↗
Remote Sensing of In-Flight Icing Conditions: Operational, Meteorological, and Technological Considerations
Remote-sensing systems that map aircraft icing conditions in the flight path from airports or aircraft would allow icing to be avoided and exited. Icing remote-sensing system development requires consideration of the operational environment, the meteorological environment, and the technology available. Operationally, pilots need unambiguous cockpit icing displays for risk management decision-making. Human factors, aircraft integration, integration of remotely sensed icing information into the weather system infrastructures, and avoid-and-exit issues need resolution. Cost, maintenance, power, weight, and space concern manufacturers, operators, and regulators. An icing remote-sensing system detects cloud and precipitation liquid water, drop size, and temperature. An algorithm is needed to convert these conditions into icing potential estimates for cockpit display. Specification development requires that magnitudes of cloud microphysical conditions and their spatial and temporal variability be understood at multiple scales. The core of an icing remote-sensing system is the technology that senses icing microphysical conditions. Radar and microwave radiometers penetrate clouds and can estimate liquid water and drop size. Retrieval development is needed; differential attenuation and neural network assessment of multiple-band radar returns are most promising to date. Airport-based radar or radiometers are the most viable near-term technologies. A radiometer that profiles cloud liquid water, and experimental techniques to use radiometers horizontally, are promising. The most critical operational research needs are to assess cockpit and aircraft system integration, develop avoid-and-exit protocols, assess human factors, and integrate remote-sensing information into weather and air traffic control infrastructures. Improved spatial characterization of cloud and precipitation liquid-water content, drop-size spectra, and temperature are needed, as well as an algorithm to convert sensed conditions into a measure of icing potential. Technology development also requires refinement of inversion techniques. These goals can be accomplished with collaboration among federal agencies including NASA, the FAA, the National Center for Atmospheric Research, NOAA, and the Department of Defense. This report reviews operational, meteorological, and technological considerations in developing the capability to remotely map in-flight icing conditions from the ground and from the air.
Ryerson, Charles C.↗
On-Orbit Lunar Modulation Transfer Function Measurements for the Moderate Resolution Imaging Spectroradiometer
Spatial quality of an imaging sensor can be estimated by evaluating its modulation transfer function (MTF) from many different sources such as a sharp edge, a pulse target, or bar patterns with different spatial frequencies. These well-defined targets are frequently used for prelaunch laboratory tests, providing very reliable and accurate MTF measurements. A laboratory-quality edge input source was included in the spatial-mode operation of the Spectroradiometric Calibration Assembly (SRCA), which is one of the onboard calibrators of the Moderate Resolution Imaging Spectroradiometer (MODIS). Since not all imaging satellites have such an instrument, SRCA MTF estimations can be used as a reference for an on-orbit lunar MTF algorithm and results. In this paper, the prelaunch spatial quality characterization process from the Integrated Alignment Collimator and SRCA is briefly discussed. Based on prelaunch MTF calibration using the SRCA, a lunar MTF algorithm is developed and applied to the lifetime on-orbit Terra and Aqua MODIS lunar collections. In each lunar collection, multiple scan-directionMoon-to-background transition profiles are aligned by the subpixel edge locations from a parametric Fermi function fit. Corresponding accumulated edge profiles are filtered and interpolated to obtain the edge spread function (ESF). The MTF is calculated by applying a Fourier transformation on the line spread function through a simple differentiation of the ESF. The lifetime lunar MTF results are analyzed and filtered by a relationship with the Sun-Earth-MODIS angle. Finally, the filtered lunarMTF values are compared to the SRCA MTF results. This comparison provides the level of accuracy for on-orbit MTF estimations validated through prelaunch SRCA measurements. The lunar MTF values had larger uncertainty than the SRCA MTF results; however, the ratio mean of lunarMTF fit and SRCA MTF values is within 2% in the 250- and 500-m bands. Based on the MTF measurement uncertainty range, the suggested lunar MTF algorithm can be applied to any on-orbit imaging sensor with lunar calibration capability.
Choi, Taeyong↗
Landau discriminants
Scattering amplitudes in quantum field theories have intricate analytic properties as functions of the energies and momenta of the scattered particles. In perturbation theory, their singularities are governed by a set of nonlinear polynomial equations, known as Landau equations, for each individual Feynman diagram. The singularity locus of the associated Feynman integral is made precise with the notion of the Landau discriminant, which characterizes when the Landau equations admit a solution. In order to compute this discriminant, we present approaches from classical elimination theory, as well as a numerical algorithm based on homotopy continuation. These methods allow us to compute Landau discriminants of various Feynman diagrams up to 3 loops, which were previously out of reach. For instance, the Landau discriminant of the envelope diagram is a reducible surface of degree 45 in the three-dimensional space of kinematic invariants. We investigate geometric properties of the Landau discriminant, such as irreducibility, dimension and degree. In particular, we find simple examples in which the Landau discriminant has codimension greater than one. Furthermore, we describe a numerical procedure for determining which parts of the Landau discriminant lie in the physical regions. In order to study degenerate limits of Landau equations and bounds on the degree of the Landau discriminant, we introduce Landau polytopes and study their facet structure. Finally, we provide an efficient numerical algorithm for the computation of the number of master integrals based on the connection to algebraic statistics.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
MrHyDE v.1.0
SAND2024-01324O MrHyDE, which stands for Multi-resolution Hybridized Differential Equations, is a general-purpose C++ package for the solution of coupled multiphysics and multiscale systems on massively parallel computing systems. MrHyDE is designed to enable moving beyond forward simulation for multiscale applications which includes optimization, control, uncertainty quantification, and stochastic inversion. The framework provides interfaces to several packages within the Trilinos framework and leverages automatic differentiation to enable adjoint capabilities for large-scale, gradient-based optimization. MrHyDE provides automated multiscale capabilities through a subgrid model interface and multiscale Dirichlet-to-Neumann maps. For extreme-scale applications, MrHyDE provides in situ data-compression algorithms to reduce memory requirements while maintaining performance. MrHyDE is a general-purpose, computational framework for the solution of multiscale and multiphysics applications. It uses a combination of structure-preserving, physics-compatible discretizations, fully implicit methods, multi-resolution schemes, or fully explicit methods. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
SciDAC↗
COMOC: Thermal analysis variant. User's manual
The Thermal Analysis Variant of the COMOC (computational continuum mechanics) computer system solves problems involving transient heat conduction and convection in stationary continua spanning arbitrarily irregular two-dimensional and axisymmetric solution domains. COMOC is based upon a finite element solution algorithm for the energy equation, and solves for the transient nodal temperature distribution using a highly stable and automatic explicit integration procedure. COMOC is extensively user-oriented, requires minimal input, and no a priori knowledge concerning the stability character of the differential equation system. It can readily output computed data in user-specified format fields, that geometrically resemble the solution domain discretization (for rapid engineering evaluation). Complete information is provided for applying COMOC to a specific problem.
Bauer, A. M.↗
Development and application of the GIM code for the Cyber 203 computer
The GIM computer code for fluid dynamics research was developed. Enhancement of the computer code, implicit algorithm development, turbulence model implementation, chemistry model development, interactive input module coding and wing/body flowfield computation are described. The GIM quasi-parabolic code development was completed, and the code used to compute a number of example cases. Turbulence models, algebraic and differential equations, were added to the basic viscous code. An equilibrium reacting chemistry model and implicit finite difference scheme were also added. Development was completed on the interactive module for generating the input data for GIM. Solutions for inviscid hypersonic flow over a wing/body configuration are also presented.
Stainaker, J. F.↗
Microwave and optical remote sensing of forest vegetation
The objectives and anticipated results of a study to define the strengths and limitations of microwave (SIR-B) and optical (thematic Mapper) data, singly and in combination, for the purpose of characterizing forest cover types and condition classes are described. Other specific objectives include: (1) the assessment of the effectiveness of a contextual classification algorithm (SECHO); (2) evaluation of the utility of different look angles of SAR data in determining differences in stand density of commercial forests; and (3) the determination of the effectiveness of the L-band HH polarized SIR-B data in differentiating forest-stand densities.
Hoffer, R. M.↗
Analysis of some fully-discrete algorithms for the one-dimensional heat equation
The present investigation is concerned with a fully discrete accuracy and stability analysis of the one-dimensional heat equation, taking into account the evaluation of two-pass explicit schemes which simultaneously employ lumped and coupled capacity matrices. Schemes of the considered characteristics are not amenable to uncoupled semidiscrete and ordinary differential equation analyses. The obtained results illustrate that superior behavior may be achieved by schemes of the employed type when compared with the performance of the standard one-pass explicit schemes. The key idea in the considered approach is related to the utilization of a reduced-quadrature capacity matrix in the evaluation of the right-hand-side residual.
Hughes, T. J. R.↗