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At least 811 records · Page 45

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DOE OSTI2021

Tutorial: Langevin Dynamics methods for aerosol particle trajectory simulations and collision rate constant modeling

The Langevin Dynamics (LD) method (also known in the literature as Brownian Dynamics) is routinely used to simulate aerosol particle trajectories for transport rate constant calculations as well as to understand aerosol particle transport in internal and external fluid flows. This tutorial intends to explain the methodological details of setting up a LD simulation of a population of aerosol particles and to deduce rate constants from an ensemble of classical trajectories. We discuss the applicability and limitations of the translational Langevin equation to model the combined stochastic and deterministic motion of particles in fields of force or fluid flow. The drag force and stochastic “diffusion” force terms that appear in the Langevin equation are discussed elaborately, along with a summary of common forces relevant to aerosol systems (electrostatic, gravity, van der Waals, …); a commonly used first order and a fourth order Runge-Kutta time stepping schemes for linear stochastic ordinary differential equations are presented. A MATLAB® implementation of a LD code for simulating particle settling under gravity using the first order scheme is included for illustration. Scaling analysis of aerosol transport processes and the selection of timestep and domain size for trajectory simulations are demonstrated through two specific aerosol processes: particle diffusion charging and coagulation. Fortran® implementations of the first order and fourth order time-stepping schemes are included for simulating the 3D motion of a particle in a periodic domain. Lastly, potential applications and caveats to the usage of LD are included as a summary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Federated Deep Reinforcement Learning for Decentralized VVO of BTM DERs

The future of grid control requires a hybrid approach combining centralized and decentralized methods to fully utilize the potential of smart edge devices with artificial intelligence (AI) capabilities. This paper aims to develop and evaluate a federated deep reinforcement learning (FDRL) framework for decentralized adaptive volt-var optimization (VVO) of behind-the-meter (BTM) distributed energy resources (DERs). First, this paper models a single deep reinforcement learning (DRL) agent using the Markov Decision Process (MDP) framework for decentralized adaptive VVO of BTM DERs. Two DRL algorithms, soft actor-critic (SAC) and twin-delayed deep deterministic policy gradient (TD3), are compared for their effectiveness in optimizing VVO. Results show that TD3 outperforms SAC, achieving a 71.3% improvement in mean reward. Finally, the DRL agent is deployed within the FDRL framework, using the Flower platform, to enhance learning, provide adaptive control, and ensure data privacy for BTM DERs.

Ravi, Abhijith↗

DOE OSTI2017

Towards Improved Understanding of the Applicability of Uncertainty Forecasts in the Electric Power Industry

Around the world wind energy is starting to become a major energy provider in electricity markets, as well as participating in ancillary services markets to help maintain grid stability. The reliability of system operations and smooth integration of wind energy into electricity markets has been strongly supported by years of improvement in weather and wind power forecasting systems. Deterministic forecasts are still predominant in utility practice although truly optimal decisions and risk hedging are only possible with the adoption of uncertainty forecasts. One of the main barriers for the industrial adoption of uncertainty forecasts is the lack of understanding of its information content (e.g., its physical and statistical modeling) and standardization of uncertainty forecast products, which frequently leads to mistrust towards uncertainty forecasts and their applicability in practice. Our paper aims at improving this understanding by establishing a common terminology and reviewing the methods to determine, estimate, and communicate the uncertainty in weather and wind power forecasts. This conceptual analysis of the state of the art highlights that: (i) end-users should start to look at the forecast's properties in order to map different uncertainty representations to specific wind energy-related user requirements; (ii) a multidisciplinary team is required to foster the integration of stochastic methods in the industry sector. Furthermore, a set of recommendations for standardization and improved training of operators are provided along with examples of best practices.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1987

Exact state reconstruction in deterministic digital control systems

A state reconstructor for deterministic digital systems is presented which is ideal in the following sense: if the plant parameters are known exactly, the output of the state reconstructor will exactly equal the true state of the plant, not just approximate it. Furthermore, this ideal state reconstructor adds no additional states or eigenvalues to the system. Nor does it affect the plant equation for the system in any way; it affects only the measurement equation. While there are countless ways of choosing the ideal state reconstructor parameters, two distinct methods are described here. An example is presented which illustrates the procedures to completely design the ideal state reconstructor using both methods.

Polites, Michael E.↗

NASA NTRS1987

Analysis of relativistic nucleus-nucleus interactions in emulsion chambers

The development of a computer-assisted method is reported for the determination of the angular distribution data for secondary particles produced in relativistic nucleus-nucleus collisions in emulsions. The method is applied to emulsion detectors that were placed in a constant, uniform magnetic field and exposed to beams of 60 and 200 GeV/nucleon O-16 ions at the Super Proton Synchrotron (SPS) of the European Center for Nuclear Research (CERN). Linear regression analysis is used to determine the azimuthal and polar emission angles from measured track coordinate data. The software, written in BASIC, is designed to be machine independent, and adaptable to an automated system for acquiring the track coordinates. The fitting algorithm is deterministic, and takes into account the experimental uncertainty in the measured points. Further, a procedure for using the track data to estimate the linear momenta of the charged particles observed in the detectors is included.

Mcguire, Stephen C.↗

NASA NTRS1989

Ideal state reconstructor for deterministic digital control systems

Polites, Michael E.↗

DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Binary pseudo-random array standards for calibration of 3D optical surface profilers used for metrology with significantly curved x-ray optics

High-accuracy metrology is vitally important in manufacturing ultra-high-quality free-form mirrors designed to manipulate X-ray light with nanometer-scale wavelengths. The current capabilities and possibility for improvements in X-ray mirror manufacturing are limited by inherent imperfections of the integrated metrology tools. In the case of Fizeau interferometry, metrology tools are currently calibrated with super-polished flat test-standard/reference mirrors. This is acceptable for measuring slightly curved X-ray optics. However, for even moderately curved aspherical X-ray mirrors the flat-reference calibration is not sufficiently accurate and stitching Fizeau interferometer-based surface metrology is used to mitigate the problem. But still, the retrace and aberration errors, as well as the limited spatial resolution, described with the instrument transfer function (ITF), can be transferred into the optical surface topography of X-ray mirrors obtained in stitching metrology. For ITF calibration, we have developed an original technique, based on test standards structured as two-dimensional (2D) highly-randomized (HR) binary pseudo-random arrays (BPRAs). The technique employs the unique properties of the HR BPRA patterns in the spatial frequency domain., i.e. the inherent 2D power spectral density of the HR BPRA pattern has a deterministic white-noise-like character that allows direct determination of the ITF with uniform sensitivity over the entire spatial frequency range and field-of-view of an instrument. Here, we explore technological, metrological, and analytical aspects essential for calibration of the retrace and aberration errors of Fizeau interferometers using different types of tilted test samples, including a super-polished reference mirror for the re-trace calibration and the uniformly redundant array (URA) BPRA standards for the geometrical distortion (aberration) calibration. While the first method was previously demonstrated by researchers at DIAMOND Light Source, a method based on the URA BPRA is described and demonstrated here for the first time. We outline the design and fabrication process used in fabrication of URA BPRA test standards, and present the results of application of the URA BPRA standards demonstrating the high efficacy of our approach to geometrical distortion calibration of Fizeau interferometers. We also discuss the possible sources of unexpected peculiarities of the systematic errors, including an astigmatic character of the retrace error, observed with Fizeau interferometers at the Advanced Light Source X-Ray Optics Laboratory.

Munechika, Keiko↗

NASA NTRS1986

Predictive momentum management for the Space Station

Space station control moment gyro momentum management is addressed by posing a deterministic optimization problem with a performance index that includes station external torque loading, gyro control torque demand, and excursions from desired reference attitudes. It is shown that a simple analytic desired attitude solution exists for all axes with pitch prescription decoupled, but roll and yaw coupled. Continuous gyro desaturation is shown to fit neatly into the scheme. Example results for pitch axis control of the NASA power tower Space Station are shown based on predictive attitude prescription. Control effector loading is shown to be reduced by this method when compared to more conventional momentum management techniques.

Hatis, P. D.↗

DOE OSTI2022

Constellation's best estimate alternate source term methodology overview

Safety analyses for a nuclear power plants need to consider postulated accidents that results in at risk of accidental release of radiation. The regulations require plant specific safety analysis reports to include an evaluation of the requirements of 10CFR50.67. Such a safety analysis report mandates limits such that calculated radiological consequences relative to certain dose locations do not exceed a total effective dose equivalent (TEDE) limits following a postulated release of radioactivity. Calculations are performed to estimate the radiological consequences, in terms of dose, to people and equipment to ensure the estimated doses are within the prescribed limits. Analysis should demonstrate, with reasonable assurance, that these prescribed limits are complied with. Conventional methodologies utilize conservative approaches to address lack of uncertainty quantification in the utilized approaches, methods, and/or inputs. These built-in excess conservatisms often result in compounding effects and hence overly conservative results in the estimated radiological consequences, which leads to inaccurate margin evaluation for operation and accident mitigation. Therefore, evaluating accurate dose consequences is needed for both operational and safety reasons. The research documented in this paper provides an overview of Constellation's Best Estimate Alternate Source Term (BEAST) Methodology. BEAST methodology relies upon the use of realistic yet bounding input distributions for key analysis parameters, which replaces use of conservative deterministic singular inputs that bound overall analysis domain. This approach enables evaluating a more accurate accident analysis response, while enabling a bounding licensing basis envelope via more accurate quantification of uncertainty in the application. Therefore, built-in margin for a given scenario is more accurately evaluated.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Microstructure Clones

Background: A material’s microstructure drives its material performance. Contemporary crystal plasticity experiments compare full-field strain measurements of polycrystal specimens to models. Because each specimen is unique, it is impossible to know which features of the observed deformation are deterministic vs statistical; thus, differences between model and experiment may or may not be significant. Objective: This paper introduces the invention of microstructure clones. Microstructure clones are 2D oligocrystal specimens that have nearly identical microstructures to remedy the aforementioned experimental limitations. Having specimens with nearly identical microstructures will allow for multiple destructive tests of a microstructure (either as repeats or intentionally different experiments), an ability to “see the future” by providing insight into how a specimen will deform, variability quantification, and experimental investigations of response to small microstructural changes. Methods: This work introduces microstructure clones. Repeatability of these clones is demonstrated in tensile bars of pure nickel. Local strain measurements from digital image correlation are compared between clone specimens and compared to results from a crystal plasticity finite element model. Results: Two sets of microstructure clones were tested in this study and displayed very consistent deformation responses within each clone set. Small observed differences in deformation invite investigation into microstructure stochasticity and the effect of small microstructural and loading differences. Conclusions: Microstructure clones represent a significant shift in understanding structure–property relationships. This work reshapes experimental crystal plasticity to allow for experiments that control for specific variables, quantification of microstructural stochasticity (and other sources of stochasticity), and opportunities for replicating experiments.

Crystal Plasticity↗

DOE OSTI2019

Physics-Informed CoKriging: A Gaussian-Process-Regression-Based Multifidelity Method for Data-Model Convergence

In this work, we propose a new Gaussian process regression (GPR)-based multifidelity method: physics-informed CoKriging (CoPhIK). In CoKriging-based multifidelity methods, the quantities of interest are modeled as linear combinations of multiple parameterized stationary Gaussian processes (GPs), and the hyperparameters of these GPs are estimated from data via optimization. In CoPhIK, we construct a GP representing low-fidelity data using physics-informed Kriging (PhIK), and model the discrepancy between low- and highfidelity data using a parameterized GP with hyperparameters identified via optimization. Our approach reduces the cost of optimization for inferring hyperparameters by incorporating partial physical knowledge. We prove that the physical constraints in the form of deterministic linear operators are satisfied up to an error bound. Furthermore, we combine CoPhIK with a greedy active learning algorithm for guiding the selection of additional observation locations. The eciency and accuracy of CoPhIK are demonstrated for reconstructing the partially observed modified Branin function, reconstructing the sparsely observed state of a steady state heat transport problem, and learning a conservative tracer distribution from sparse tracer concentration measurements.

Yang, Xiu↗

NASA NTRS1992

Combustion noise and combustion instabilities in propulsion systems

This paper is concerned with some aspects of non-linear behavior of unsteady motions in combustion chambers. The emphasis is on conditions under which organized oscillations having discrete frequencies may exist in the presence of random motions. In order to treat the two types of motions together, and particularly to investigate coupling between noise and combustion instabilities, the unsteady field is represented as a synthesis of acoustic modes having time-varying amplitudes. Each of the amplitudes are written as the sum of two parts, one associated with the random field and the remainder representing the organized oscillations. After spatial averaging, the general problem is reduced to solution of a set of second-order ordinary differential equations whose structure depends on the sorts of nonlinear processes accounted for. This formulation accommodates any physical process; in particular, terms are included to represent noise sources, although only limited modeling is discussed. Our results suggest that random sources of noise have only small effects on combustion instabilities and seem not to be a cause of unstable motions. However, the coupling between the two sorts of unsteady motions may be important as an essential process in a proposed scheme for noise control. It is now a familiar observation that many nonlinear deterministic systems are capable of exhibiting apparently random motions called 'chaos.' This is a particularly interesting possibility for systems which also executed non-deterministic random motions. In combustion chambers, a nonlinear deterministic system (acoustical motions) exists in the presence of noise produced by flow separation, turbulent motions, and energy released by combustion processes. The last part of the paper is directed to the matter of discovering whether or not chaotic motions exist in combustion systems. Analysis has not progressed sufficiently far to answer the question. We report here recent results of processing data taken in one combustor to determine the dimensions of any attractors in the motions. No evidence has been found for chaos in the strict sense, but the method seems to be an important means of investigating the nonlinear behavior of combustion systems.

F. E. C. Culick↗

DOE OSTI2022

Photon detector response function methodology using MCNP and shift hybrid radiation transport code for wide-area contamination assay applications

Here, radiation transport modeling using the Monte Carlo N-Particle (MCNP) radiation transport code and Monte Carlo code, Shift, were employed to model detector responses for a variety of wide-area photon contamination scenarios. In this study, 2" × 2" and 3" × 3" cylindrical NaI(Tl) scintillation detector configurations at source detector-distances of 0.5 cm, 1 cm, 2.54 cm, 10 cm, and 30 cm were modeled. Media of soil, concrete, and steel were evaluated for contamination depths ranging from surface to a depth of an infinite thickness in each medium for photon energies ranging from 20 keV to 3 MeV, which correspond to the energies that current detectors can discern. Monoenergetic photon surface contamination detector responses for each of the media, source–detector distances, and detectors were estimated using MCNP v6.2. Shift was harnessed for improved variance reduction of particle transport in highly attenuating media to obtain average cell fluxes in the two MCNP NaI(Tl) scintillation detector configurations. Average cell flux values in Shift were coupled with detector responses from MCNP to convert average cell flux in a void to energy distribution of pulses in the NaI(Tl) scintillation detector crystal of interest. An optimized detector response function methodology was developed by coupling the MCNP radiation transport method with the Consistent Adjoint Driven Importance Sampling (CADIS) hybrid radiation transport method built into Shift to significantly decrease the runtime of thousands of MCNP pulse height simulations. The methodology may be utilized to quickly and accurately facilitate the assessment of a broad range of wide-area environmental contamination assay and decommissioning cleanup applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2014

Rewriting Modulo SMT and Open System Analysis

This paper proposes rewriting modulo SMT, a new technique that combines the power of SMT solving, rewriting modulo theories, and model checking. Rewriting modulo SMT is ideally suited to model and analyze infinite-state open systems, i.e., systems that interact with a non-deterministic environment. Such systems exhibit both internal non-determinism, which is proper to the system, and external non-determinism, which is due to the environment. In a reflective formalism, such as rewriting logic, rewriting modulo SMT can be reduced to standard rewriting. Hence, rewriting modulo SMT naturally extends rewriting-based reachability analysis techniques, which are available for closed systems, to open systems. The proposed technique is illustrated with the formal analysis of: (i) a real-time system that is beyond the scope of timed-automata methods and (ii) automatic detection of reachability violations in a synchronous language developed to support autonomous spacecraft operations.

Rocha, Camilo↗

DOE OSTI2023

Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures

We present a real-time second-order Green’s function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of O(N e 3 ), where N e is the number of electrons. The cubic scaling is achieved by adopting the stochastic resolution of the identity to decouple the 4-index electron repulsion integrals. To improve the time propagation and the spectral resolution, we adopt the dynamic mode decomposition technique and assess the accuracy and efficiency of the combined approach for a chain of hydrogen dimer molecules of different lengths. We find that the stochastic implementation accurately reproduces the deterministic results for the electronic dynamics and excitation energies. Furthermore, we provide a detailed analysis of the statistical errors, bias, and long-time extrapolation. Overall, the approach offers an efficient route to investigate excited states in extended systems with open or closed boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Targeted Particle Fractionation Technologies: Proof of Concept

Most methods of particle-size analysis involve particle fractionation which, is often done by filtration or the use of screens. This paper provides proof of concept testing for new in-pipe particle fractionation technologies that can be used at laboratory to industrial scales. These technologies are extensions of recent advancements in bump arrays as well as testing of new inline angled-to-the-flow slats, and advanced boycott-based Avalanche separation technologies. Experiments were conducted for three targeted particle fractionation technologies to evaluate the in-pipe removal of oversized sands in Newtonian slurries prior to the introduction of bump arrays. The mesofluidic system uses an array of staggered posts as configured in a bump array for Newtonian slurry conditions. The methods and results of these experiments are described in this paper. This information could be applied in most industrial and laboratory systems to rapidly remove oversized particles from a flowing slurry.

slurry, solids removal, particle fractionation, bu↗

NASA NTRS1972

An input adaptive, pursuit tracking model of the human opertor

Developed and evaluated is a simple model of the input adaptive behavior of the human operator (HO) in a pursuit tracking task in which the plant controlled consists of a pure gain. If it is assumed that the HO is approximately an optimal predictor using only position and velocity information, then there is a simple method of computing the values of the model parameters in terms of the autocorrelation function of the input signal. Experimental evidence indicates that the ability of the HO to use velocity information decreases with increasing signal velocity indicating that a biased estimator of the velocity weighting should be used. A suitable approximation is derived which has rapid convergence and low variance. The model thus derived is compared to actual subject transfer functions and is found to be in close agreement. In addition to tracking random processes the model can adapt to and track deterministic signals, such as sine waves, up to approximately the frequency at which human operators begin to track precognitively.

Ware, J. R.↗