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DOE OSTI2012

Basic analysis of reflectometry data software package for the analysis of multilayered structures according to reflectometry data

The main principles of developing the Basic Analysis of Reflectometry Data (BARD) software package, which is aimed at obtaining a unified (standardized) tool for analyzing the structure of thin multilayer films and nanostructures of different nature based on reflectometry data, are considered. This software package contains both traditionally used procedures for processing reflectometry data and the authors' original developments on the basis of new methods for carrying out and analyzing reflectometry experiments. The structure of the package, its functional possibilities, examples of application, and prospects of development are reviewed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Machine learning-assisted early ignition prediction in a complex flow

Machine learning methods are used to improve the efficiency by which turbulence-resolved simulations predict whether a hydrogen jet in air crossflow will successfully ignite. The flush-mounted jet issues perpendicularly from the wall of a low-speed wind tunnel into a turbulent boundary layer wherein a laser-induced optical breakdown (LIB) hotspot is deposited. A detailed hydrogen chemical mechanism is used to model the radicals and any subsequent chemical reactions. A dielectric-barrier discharge actuator generates body forces and hydrogen radicals near the jet orifice. Here we focus on the success or not of the ignition based on LIB location. A challenge is that definitive determination of this requires long simulations, up to 440 µs after the LIB deposition. This is particularly expensive since multiple simulations are required to find the threshold. To reduce the computational effort, three short-time (91 µs) criteria are proposed, evaluated, and compared: a constructed criterion based on detailed observations of radicals near the stoichiometric surface and two machine learning approaches, each trained on 38 realizations. The constructed criterion provides a low-cost estimate of the ignition boundary that is unambiguous in 45 of the 50 training and test trials, so only 10% of them would need to be simulated longer. The trained neural networks correctly predict outcomes in all cases evaluated, with the more automated procedure—a convolutional neural network (CNN) trained on two-dimensional images—providing the most definitive outcome prediction. From the CNN, a sensitivity analysis is used to determine which kernel features from the two-dimensional input data, as defined by intermediate-layer network weights, are important for identifying ignition.

42 ENGINEERING↗

DOE OSTI2020

Grand canonical inverse design of multicomponent colloidal crystals

Inverse design methods are powerful computational approaches for creating colloidal systems which self-assemble into a target morphology by reverse engineering the Hamiltonian of the system. Despite this, these optimization procedures tend to yield Hamiltonians which are too complex to be experimentally realized. An alternative route to complex structures involves the use of several different components, however, conventional inverse design methods do not explicitly account for the possibility of phase separation into compositionally distinct structures. We present an inverse design scheme for multicomponent colloidal systems by combining active learning with a method to directly compute their ground state phase diagrams. This explicitly accounts for phase separation and can locate stable regions of Hamiltonian parameter space which grid-based surveys are prone to miss. Using this we design low-density, binary structures with Lennard-Jones-like pairwise interactions that are simpler than in the single component case and potentially realizable in an experimental setting. This reinforces the concept that ground states of simple, multicomponent systems might be rich with previously unappreciated diversity, enabling the assembly of non-trivial structures with only few simple components instead of a single complex one.

36 MATERIALS SCIENCE↗

DOE OSTI2013

NEW SUNS IN THE COSMOS?

The present work reports on the discovery of three stars that we have identified to be rotating Sun-like stars, based on rotational modulation signatures inferred from light curves from the CoRoT mission's Public Archives. In our analysis, we performed an initial selection based on the rotation period and position in the period-T{sub eff} diagram. This revealed that the stars CoRoT IDs 100746852, 102709980, and 105693572 provide potentially good matches to the Sun with a similar rotation period. To refine our analysis, we applied a novel procedure, taking into account the fluctuations of the features associated with photometric modulation at different time intervals and the fractality traces that are present in the light curves of the Sun and of these ''New Sun'' candidates alike. In this sense, we computed the so-called Hurst exponent for the referred stars, for a sample of 14 CoRoT stars with sub- and super-solar rotational periods, and for the Sun itself in its active and quiet phases. We found that the Hurst exponent can provide a strong discriminant of Sun-like behavior, going beyond what can be achieved with solely the rotation period itself. In particular, we find that CoRoT ID 105693572 is the star that most closely matches the solar rotation properties as far as the latter's imprints on light curve behavior are concerned. The stars CoRoT IDs 100746852 and 102709980 have significant smaller Hurst exponents than the Sun, notwithstanding their similarity in rotation periods.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Accelerate microstructure evolution simulation using graph neural networks with adaptive spatiotemporal resolution

Abstract Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings in computational costs. Taking 2D and 3D grain growth simulations as an example, we present a completely overhauled computational framework based on graph neural networks with not only excellent agreement to both the ground truth phase-field methods and theoretical predictions, but enhanced accuracy and efficiency compared to previous works based on convolutional neural networks. These improvements can be attributed to the graph representation, both improved predictive power and a more flexible data structure amenable to adaptive mesh refinement. As the simulated microstructures coarsen, our method can adaptively adopt remeshed grids and larger timesteps to achieve further speedup. The data-to-model pipeline with training procedures together with the source codes are provided.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Zgoubi Users' Guide

The computer code zgoubi calculates trajectories of charged particles in magnetic and electric fields. At the origin specially adapted to the definition and adjustment of beam lines and magnetic spectrometers, it has so evolved that it allows the study of systems including complex sequences of optical elements such as dipoles, quadrupoles, arbitrary multipoles, FFAG magnets and other magnetic or electric devices, and is able as well to handle periodic structures. Compared to other codes, it presents several peculiarities, as follows - a non-exhaustive list : • a numerical method for integrating the Lorentz equation, based on Taylor series, which optimizes computing time and provides high accuracy and strong symplecticity, • spin tracking, using the same numerical method as for the Lorentz equation, • account of stochastic photon emission, and its effects on particle dynamics, • calculation of the synchrotron radiation electric field and spectra in arbitrary magnetic fields, from the ray-tracing outcomes, • the possibility of using a mesh, which allows ray-tracing from simulated or measured (1-D, 2-D or 3-D) electric and magnetic field maps, • a number Monte Carlo procedures : unlimited number of trajectories, in-flight decay, stochastic radiation, etc., • built-in fitting procedures allowing arbitrary variables and a large variety of constraints, easily expandable, • multi-turn tracking in circular accelerators including features proper to machine parameter calculation and survey, • simulation of time-varying power supplies, and • simulation of arbitrary radio-frequency programs. The initial version of zgoubi was dedicated to ray-tracing in magnetic elements, beam lines, spectrometers. It was perfected for the purpose of studying, and operating, the four spectrometers SPES I, II, III, IV at the Laboratoire National SATURNE (CEA-Saclay, France), and, later, SPEG at GANIL (Caen, France). Developments regarding spin tracking and ray-tracing in combined electric and magnetic fields were implemented, in the late 1980s and early 1990s respectively. In the mid-1990s, the computation of synchrotron radiation electromagnetic impulse and spectra was introduced, for the purpose of synchrotron radiation diagnostic R&D at LEP, and further applied to the design of the SR diagnostics installations at LHC in the early 2000s. In the mean time, several new optical elements were added, such as electro-magnetic and other electrostatic lenses. Used since several years for special studies in periodic machines (e.g., SATURNE at Saclay, COSY at Julich, LEP and LHC at CERN), zgoubi has also undergone extensive developments regarding storage ring related features. Many developments have been accomplished since the early 2000s in the frame of a number of project design and beam dynamics studies, as the neutrino factory, lepton and hadron colliders, spin studies at AGS and RHIC, etc. As a consequence the list of optical elements and the compendium of numerical methods, so-called “Glossary of Keywords” list, pp. 7 and 169, has stretched with new simulation and computing procedures, ranging from fitting (FIT2 procedure ; additional constraints) to overlapping magnetic field capabilities (DIPOLES, FFAG), spin manipulation (SPINR), optical elements (BEAMBEAM), radiation damping tools (SRLOSS) and many others (FAISTORE, MAP2D-E, OPTICS, PICKUPS, TWISS, etc.). The graphic interface to zgoubi (zpop, Part D) has undergone extensive developments, making it a convenient companion tool to the use of zgoubi.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1972

Information extraction techniques for multispectral scanner data

The applicability of recognition-processing procedures for multispectral scanner data from areas and conditions used for programming the recognition computers to other data from different areas viewed under different measurement conditions was studied. The reflective spectral region approximately 0.3 to 3.0 micrometers is considered. A potential application of such techniques is in conducting area surveys. Work in three general areas is reported: (1) Nature of sources of systematic variation in multispectral scanner radiation signals, (2) An investigation of various techniques for overcoming systematic variations in scanner data; (3) The use of decision rules based upon empirical distributions of scanner signals rather than upon the usually assumed multivariate normal (Gaussian) signal distributions.

Malila, W. A.↗

NASA NTRS1992

Development of an intelligent hypertext manual for the space shuttle hazardous gas detection system

A computer-based Integrated Knowledge System (IKS), the Intelligent Hypertext Manual (IHM), is being developed for the Space Shuttle Hazardous Gas Detection System (HGDS) at the Huntsville Operations Support Center (HOSC). The IHM stores all HGDS related knowledge and presents them in an interactive and intuitive manner. The IHM's purpose is to provide HGDS personnel with the capabilities of: enhancing the interpretation of real time data; recognizing and identifying possible faults in the Space Shuttle sub-system related to hazardous gas detections; locating applicable documentation related to procedures, constraints, and previous fault histories; and assisting in the training of personnel.

Lo, Ching F.↗

NASA NTRS2012

Alternative Modal Basis Selection Procedures For Reduced-Order Nonlinear Random Response Simulation

Three procedures to guide selection of an efficient modal basis in a nonlinear random response analysis are examined. One method is based only on proper orthogonal decomposition, while the other two additionally involve smooth orthogonal decomposition. Acoustic random response problems are employed to assess the performance of the three modal basis selection approaches. A thermally post-buckled beam exhibiting snap-through behavior, a shallowly curved arch in the auto-parametric response regime and a plate structure are used as numerical test articles. The results of a computationally taxing full-order analysis in physical degrees of freedom are taken as the benchmark for comparison with the results from the three reduced-order analyses. For the cases considered, all three methods are shown to produce modal bases resulting in accurate and computationally efficient reduced-order nonlinear simulations.

Przekop, Adam↗

DOE OSTI2017

Sensitivity and uncertainty analysis for a combined depletion and criticality calculation chain of a BWR FA

This paper examines the prerequisites and boundary conditions for extending burnup credit from pressurized water reactors to boiling water reactors with validated depletion codes by performing uncertainty and sensitivity analyses on a modern boiling water reactor fuel assembly design. We developed a computational chain consisting of an axial boiling water reactor axial irradiation model, followed by a series of depletion calculations and a three-dimensional criticality calculation. The irradiation model puts into relation the profiles of power, burnup and moderator density of the fuel assembly at 24 axial locations. In a simplified fashion it also includes the insertion of control blades. The depletion calculations of the fuel assembly were performed in axial slices with the 2D-depletion code HELIOS 1.12. The criticality calculations were done in 3D-geometry with KENO-Va from the SCALE 6.2.1 package, in which several fuel assemblies are placed into a generic transport cask. For the uncertainty and sensitivity analyses a Monte Carlo sampling based approach is used applying the GRS tool SUnCISTT. We performed several generic investigations testing the capabilities and the limitations of the whole computational chain. The impact of variations of the irradiation model on the resulting reactivity of the fuel assemblies inside a transport cask or storage pool was investigated using an uncertainty and sensitivity analysis on the whole computational chain. Geometrical uncertainties were also included in the evaluation and a parameter study on the use of control blades during irradiation was performed. The goal was to develop the procedures and tools to be able to obtain quantitative uncertainty data which can be used in the future to derive conservative irradiation profiles without unnecessary excess reactivity margins. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Diffusion of NiH on Ni(111) and of Ni with Adsorbed H on Ni(111) in the Context of Ni Coarsening in Solid Oxide Cells

In the Ni-based hydrogen electrode of a solid oxide cell (SOC), Ni coarsening is an important degradation mechanism and could be enhanced by NiH diffusing on the Ni particle surfaces. Here, in this work, the average lifetime and diffusion distance of NiH on Ni(111) are computed using density-functional theory and kinetic Monte Carlo methods. It is found that NiH is extremely short-lived and, thus, cannot promote coarsening in the SOC. Also, the diffusion of Ni on Ni(111) is shown to be at most slightly accelerated by H along NiH dissociation paths involving the movement of Ni with a nearby H. Based on this result, coarsening is not likely to be dramatically accelerated by the diffusion of Ni with H on Ni(111). However, support is provided for the experimental procedure of measuring the product of surface coverage and single-species diffusivity of Ni on Ni(111) in a hydrogen-rich atmosphere.

Ni coarsening↗

DOE OSTI2015

A servo controlled gradient loading triaxial model test system for deep-buried cavern

A servo controlled gradient loading model test system is developed to simulate the gradient geostress in deep-buried cavern. This system consists of the gradient loading apparatus, the digital servo control device, and the measurement system. Among them, the gradient loading apparatus is the main component which is used for exerting load onto the model. This loading apparatus is placed inside the counterforce wall/beam and is divided to several different loading zones, with each loading zone independently controlled. This design enables the gradient loading. Hence, the “real” geostress field surrounding the deep-buried cavern can be simulated. The loading or unloading process can be controlled by the human-computer interaction machines, i.e., the digital servo control system. It realizes the automation and visualization of model loading/unloading. In addition, this digital servo could control and regulate hydraulic loading instantaneously, which stabilizes the geostress onto the model over a long term. During the loading procedure, the collision between two adjacent loading platens is also eliminated by developing a guide frame. This collision phenomenon is induced by the volume shrinkage of the model when compressed in true 3D state. In addition, several accurate measurements, including the optical and grating-based method, are adopted to monitor the small deformation of the model. Hence, the distortion of the model could be accurately measured. In order to validate the performance of this innovative model test system, a 3D geomechanical test was conducted on a simulated deep-buried underground reservoir. The result shows that the radial convergence increases rapidly with the release of the stress in the reservoir. Moreover, the deformation increases with the increase of the gas production rate. This observation is consistence with field observation in petroleum engineering. The system is therefore capable of testing deep-buried engineering structures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1972

Automatic N(h,t) profiles of the ionosphere with a digital ionosonde

A method is described to accomplish automatic data selection and profile inversion to obtain ionospheric electron density profiles from digitized radio soundings. The profile inversion is based on a well-established formulation by which the optimum radio frequency sounding intervals can be specified from an approximate knowledge of the profile; the expected virtual height coordinates (h) at these frequencies (f) are estimated, and procedures are then used to select h(f) observations nearest the predicted coordinates from a subsequent digital ionogram. From these the next profile is obtained. The process adaptively follows the changing shape and detail of the profile. The procedure requires an average of 15 sec per profile on a standard data processing computer, and can be adapted, with benefit to online real-time use in a digital ionosonde.

Wright, J. W.↗

NASA NTRS1976

The calibration of photographic and spectrographic films

Certain techniques and procedures are developed and evaluated for the ascertainment of the relative spectral-photometric characteristics of standard and special spectroscopic films and plates in the visible and UV regions. These films are used in ground based and rocket launched instruments. Two photographic spectral sensitometers were developed. One instrument is a vacuum sensitometer covering a range of 1,000 to 3,000 Angstroms and the other sensitometer is the device this investigator used to study its spectral responses in the visible region of the spectrum through the utilization of a computer microdensitometric and photometric plot and contour routines.

Hammond, E. C., Jr.↗

NASA NTRS1985

The effect of sensor and actuator errors on static shape control for large space structures

An analytical study was performed to predict and assess the effect of actuator and sensor errors on the performance of a shape control procedure for flexible space structures using applied temperatures. Approximate formulas were derived for the expected value and variance of the rms distortion ratio (ratio of rms distortions with and without corrections) based on the assumption of zero-mean normally distributed random errors in measured distortions and actuator output temperatures. Studies were carried out for a 55-meter radiometer antenna reflector distorted from its ideal parabolic shape by nonuniform orbital heating. The first study consisted of varying the sensor and actuator errors for the case of 12 actuators and computing the distortion ratio. In the second study, sensor and actuator errors were prescribed and the effect of increasing the number of actuators was evaluated.

Haftka, R. T.↗

NASA NTRS1987

Effect of sensor and actuator errors on static shape control for large space structures

Haftka, Raphael T.↗

NASA NTRS1987

Studies of pressure-velocity coupling schemes for analysis of incompressible and compressible flows

Two pressure-velocity coupling schemes, both of which solve the fully implicit discretized equations governing the flow of fluids were examined, and the capability of performing large Reynolds number, low Mach number compressible flow calculations were assessed. The semi-implicit iterative SIMPLE algorithm is extended to handle transient compressible flow calculations. This extension takes into account a strong coupling between the pressure and temperature through a correction procedure, based on the equations of state. Results obtained from the extended SIMPLE algorithm are then compared to similar results obtained from the non-iterative PISO algorithm. Both time-dependent and steady state calculations were performed using an axisymmetric 2:1 pipe expansion geometry and laminar flow conditions corresponding to Reynolds number of 1000 and Mach number of 2.0. For calculations simulating a time-dependent compression/expansion process, both schemes exhibit transient features in excellent agreement with each other, and moreover, the PISO method shows a significant computational time reduction of 60 percent over the SIMPLE scheme, regardless of the time step size or grid size employed. The effects of numerical diffusion are shown to be significant in these calculations. For steady state compressible flows, however, the SIMPLE algorithm displays increasing computational efficiency over the PISO method as the time step sizes employed to reach steady state conditions are decreased.

Burgreen, Gregory Wayne↗