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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evaluating Gaussian process metamodels and sequential designs for noisy level set estimation

Abstract We consider the problem of learning the level set for which a noisy black-box function exceeds a given threshold. To efficiently reconstruct the level set, we investigate Gaussian process (GP) metamodels. Our focus is on strongly stochastic simulators, in particular with heavy-tailed simulation noise and low signal-to-noise ratio. To guard against noise misspecification, we assess the performance of three variants: (i) GPs with Student- t observations; (ii) Student- t processes (TPs); and (iii) classification GPs modeling the sign of the response. In conjunction with these metamodels, we analyze several acquisition functions for guiding the sequential experimental designs, extending existing stepwise uncertainty reduction criteria to the stochastic contour-finding context. This also motivates our development of (approximate) updating formulas to efficiently compute such acquisition functions. Our schemes are benchmarked by using a variety of synthetic experiments in 1–6 dimensions. We also consider an application of level set estimation for determining the optimal exercise policy of Bermudan options in finance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

pypolymix

SAND2026-16700O Pypolymix builds stochastic surrogate models using a lightweight Python library. Researchers working with large-scale scientific models can use it to enhance optimization and uncertainty quantification studies. Pypolymix enables the efficient construction of surrogate models and improves analysis and performance of complex simulations. 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↗
DOE OSTI2021

Learning Forecasts of Rare Stratospheric Transitions from Short Simulations

Abstract Rare events arising in nonlinear atmospheric dynamics remain hard to predict and attribute. We address the problem of forecasting rare events in a prototypical example, sudden stratospheric warmings (SSWs). Approximately once every other winter, the boreal stratospheric polar vortex rapidly breaks down, shifting midlatitude surface weather patterns for months. We focus on two key quantities of interest: the probability of an SSW occurring, and the expected lead time if it does occur, as functions of initial condition. These optimal forecasts concretely measure the event’s progress. Direct numerical simulation can estimate them in principle but is prohibitively expensive in practice: each rare event requires a long integration to observe, and the cost of each integration grows with model complexity. We describe an alternative approach using integrations that are short compared to the time scale of the warming event. We compute the probability and lead time efficiently by solving equations involving the transition operator, which encodes all information about the dynamics. We relate these optimal forecasts to a small number of interpretable physical variables, suggesting optimal measurements for forecasting. We illustrate the methodology on a prototype SSW model developed by Holton and Mass and modified by stochastic forcing. While highly idealized, this model captures the essential nonlinear dynamics of SSWs and exhibits the key forecasting challenge: the dramatic separation in time scales between a single event and the return time between successive events. Our methodology is designed to fully exploit high-dimensional data from models and observations, and has the potential to identify detailed predictors of many complex rare events in meteorology.

Finkel, Justin↗
DOE OSTI2024

Two-stage Stochastic Generalized Disjunctive Programming (GDP) Model for Proactive Planning and Reactive Operations of Resilient Power Systems under Disruptions

In this work, we propose a Generalized Disjunctive Programming (GDP) model that optimizes both long-term capacity planning (such as the number and size of dispatchable/renewable generators, batteries, and transmission lines) and hourly operation (such as on/off schedules of dispatchable generators, power output from each generator, and power flow) to maximize power system reliability while minimizing total cost and CO2 emissions.

Cho, Seolhee↗
DOE OSTI2023

Utah FORGE 5-2428: Fracture Permeability Impact on Reservoir Stress and Seismic Slip Behavior - Workshop Presentation

This is a presentation on the Fracture Permeability Impact on Seismic Slip Behavior project by Lawrence Livermore National Laboratory, presented by Dr. Kayla A. Kroll. The project's objective is to develop, apply and validate a holistic thermal, hydrologic, mechanical, and chemical (THMC) workflow that includes evaluation of induced seismic slip in EGS reservoirs. This presentation was featured in the Utah FORGE R&D Annual Workshop on September 8, 2023. The workshop provided a valuable opportunity to explore the progress made in each of the 17 Research and Development projects funded under Solicitation 2020-1 which aim to enhance our understanding of the crucial factors influencing the development of Enhanced Geothermal Systems (EGS) reservoirs and resources.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Nonlinear Matrix Approximation with Radial Basis Function Components

We introduce and investigate matrix approximation by decomposition into a sum of radial basis function (RBF) components. An RBF component is a generalization of the outer product between a pair of vectors, where an RBF function replaces the scalar multiplication between individual vector elements. Even though the RBF functions are positive definite, the summation across components is not restricted to convex combinations and allows us to compute the decomposition for any real matrix that is not necessarily symmetric or positive definite. We formulate the problem of seeking such a decomposition as an optimization problem with a nonlinear and non-convex loss function. Several modern versions of the gradient descent method, including their scalable stochastic counterparts, are used to solve this problem. We provide extensive empirical evidence of the effectiveness of the RBF decomposition and that of the gradient-based fitting algorithm. While being conceptually motivated by singular value decomposition (SVD), our proposed nonlinear counterpart outperforms SVD by drastically reducing the memory required to approximate a data matrix with the same L2 error for a wide range of matrix types. For example, it leads to 2 to 6 times memory save for Gaussian noise, graph adjacency matrices, and kernel matrices. Moreover, this proximity-based decomposition can offer additional interpretability in applications that involve, e.g., capturing the inner low-dimensional structure of the data, retaining graph connectivity structure, and preserving the acutance of images.

Rebrova, Elizaveta↗
DOE OSTI2024

Optimal Zeno Dragging for Quantum Control: A Shortcut to Zeno with Action-Based Scheduling Optimization

The quantum Zeno effect asserts that quantum measurements inhibit simultaneous unitary dynamics when the “collapse” events are sufficiently strong and frequent. This applies in the limit of strong continuous measurement or dissipation. It is possible to implement a dissipative control that is known as “Zeno dragging” by dynamically varying the monitored observable, and hence also the eigenstates, which are attractors under Zeno dynamics. This is similar to adiabatic processes, in that the Zeno-dragging fidelity is highest when the rate of eigenstate change is slow compared to the measurement rate. We demonstrate here two theoretical methods for using such dynamics to achieve control of quantum systems. The first, which we shall refer to as “shortcut to Zeno,” is analogous to the shortcuts to adiabaticity (counterdiabatic driving) that are frequently used to accelerate unitary adiabatic evolution. In the second approach, we apply the Chantasri-Dressel-Jordan stochastic action [PRA 88, 042110 (2013)], and demonstrate that the extremal-probability readout paths derived from this are well suited to setting up a Pontryagin-style optimization of the Zeno-dragging schedule. A fundamental contribution of the latter approach is to show that an action suitable for measurement-driven control optimization can be derived quite generally from statistical arguments. Implementing these methods on the Zeno dragging of a qubit, we find that both approaches yield the same solution, namely, that the optimal control is a unitary that matches the motion of the Zeno-monitored eigenstate. We then show that such a solution can be more robust than a unitary-only operation and we comment on solvable generalizations of our qubit example embedded in larger systems. These methods open up new pathways toward systematically developing dynamic control of Zeno subspaces to realize dissipatively stabilized quantum operations. Published by the American Physical Society 2024

Physics↗
DOE OSTI2019

Optimal Proactive Vehicle Relocation for On-Demand Mobility Service with Deep Convolution-LSTM Network

This study develops an innovative model for inferring optimal proactive relocation strategy for empty vehicles of on-demand mobility service (OMS) directly from past observations of passenger demand. The output of our model is a row stochastic relocation matrix which gives the probability that an empty vehicle should be relocated from location i to location j at any given time. The matrix itself is high-dimensional and therefore challenging to obtain accurate estimation with traditional machine learning approach. Our model proposes the low-rank approximation of the relocation matrix, and introduces the deep convolution-LSTM network which extracts low-level spatial and temporal features from past demand observations for best restoration of the actual low rank approximation vector. The model is trained by deriving the optimal matching strategies from one year of real-world trip data. The results show that our model is able to predict the low-rank approximation of the relocation matrix with 4% of mean absolute error, may reduce the relocation cost by 20%-45% as compared to the real-world observations and is 50% optimal as compared to the global optimal matching with perfect information.

Lei, Zengxiang↗
DOE OSTI2024

Parameter identification methods for low-order gray box building energy models: A critical review

The body of knowledge on gray box building energy modeling (GBBEM) has been developed over the past few decades and has undergone some important changes recently. Starting with simple methods and simple buildings, the science of GBBEM has grown to encompass complex and more computationally intensive techniques and complex commercial buildings. Numerous works including a recent review have considered model structure and inputs in a nearly systematic way, but no extant work systematically reviews the approaches for GBBEM parameter search initialization and final identification, despite this being arguably the most difficult and impactful part of the modeling process. To this end, we critically review 55 extant works describing advantages, limitations, and domain of applicability of several classes of parameter initialization and optimization techniques specifically for GBBEM. We categorize the classes of methods and analyze the evidence of their applicability for different applications within the field of GBBEM. We find an emerging consensus that initialization of parameter searches for anything other than the simplest building elements is often challenging and sometimes requires a stochastic approach to begin the parameter identification process. After this initial process, faster methods have been used in some cases but often the nature of the problem requires stochastic methods for this portion of the process as well. For less complex systems, more deterministic and efficient methods have been shown to be effective. Finally, we draw conclusions as to the domain of applicability of different classes of initialization and optimization techniques for GBBEEM and offer suggestions for research directions that are likely to prove fruitful.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

An agent-based approach to study the diffusion rate and the effect of policies on joint placement of photovoltaic panels and green roof under climate change uncertainty

As two of the highest trending green technologies, photovoltaic panels and green roofs are proven to be effective practices for energy generation and energy saving. The achievable impact from the widespread installation of such technologies is, however, not clearly established. This is mainly because the degree of this impact highly depends on the inherently uncertain environmental and climate factors, as well as the unknown adoption rates of these technologies, which in turn depend on different characteristics of decision makers and interactions among them. To that end, this study aims to investigate the diffusion rate of these green technologies under uncertainties caused by climate change, characteristics of adopters, and their interactions. An integrated framework is developed to capture the interplay between financial and attitudinal aspects, as well as the uncertainties due to both the stochastic nature of system parameters and the interactions among agents involving human beings. Specifically, this framework consists of a integer programming model to optimize the green roof and/or photovoltaic panel installation settings for a given building under climate change uncertainty, and an agent-based model to factor in the role of human behavior and interactions. A case study for the city of Knoxville, TN, is presented to evaluate the effects of different policies on the diffusion rate of the green technologies of interest. The results show that the affordability of green technologies and public awareness are the key drivers of the adoption of these technologies, which highlight the important role of the decision makers in impacting the diffusion rate.

14 SOLAR ENERGY↗
DOE OSTI2024

A New Simple-to-Configure Self-Perturbing Multivariable Extremum-Seeking Controller

This paper presents a new stochastic relay-based extremum-seeking controller (ESC) for multi-input-single-output (MISO) systems. The algorithm was developed with the goal of simplifying configuration to enable easier deployment to real-world problems. A solution is developed first for a static map and then adapted for a general class of dynamic systems. The number of configurable parameters is one per input channel for the static case and only one additional parameter is needed for the dynamic version. The problem of gradient identifiability is solved via the use of stochastic relay gains and a simple stability proof for the static case is presented. Simulation tests demonstrate the performance of the strategy for optimizing both static and dynamic systems.

Salsbury, Timothy [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2021

Mechanisms of Dynamic Near-Wake Modulation of a Utility-Scale Wind Turbine

The current study uses large eddy simulations to investigate the transient response of a utility-scale wind turbine wake to dynamic changes in atmospheric and operational conditions, as observed in previous field-scale measurements. Most wind turbine wake investigations assume quasi-steady conditions, but real wind turbines operate in a highly stochastic atmosphere, and their operation (e.g. blade pitch, yaw angle) changes constantly in response. Furthermore, dynamic control strategies have been recently proposed to optimize wind farm power generation and longevity. Therefore, improved understanding of dynamic wake behaviours is essential. First, changes in blade pitch are investigated and the wake expansion response is found to display hysteresis as a result of flow inertia. The time scales of the wake response to different pitch rates are quantified. Next, changes in wind direction with different time scales are explored. Under short time scales, the wake deflection is in the opposite direction of that observed under quasi-steady conditions. Finally, yaw changes are implemented at different rates, and the maximum inverse wake deflection and time scale are quantified, showing a clear dependence on yaw rate. To gain further physical understanding of the mechanism behind the inverse wake deflection, the streamwise vorticity in different parts of the wake is quantified. The results of this study provide guidance for the design of advanced wake flow control algorithms. The lag in wake response observed for both blade pitch and yaw changes shows that proposed dynamic control strategies must implement turbine operational changes with a time scale of the order of the rotor time scale or slower.

flow-structure interactions↗
DOE OSTI2022

Finite-volume pionless effective field theory for few-nucleon systems with differentiable programming

Finite-volume pionless effective field theory provides an efficient framework for the extrapolation of nuclear spectra and matrix elements calculated at finite volume in lattice QCD to infinite volume, and to nuclei with larger atomic number. In this work, it is demonstrated how this framework may be implemented via a set of correlated Gaussian wave functions optimized using differentiable programming and via solution of a generalized eigenvalue problem. This approach is shown to be significantly more efficient than a stochastic implementation of the variational method based on the same form of correlated Gaussian wave functions, yielding comparably accurate representations of the ground-state wave functions with an order of magnitude fewer terms. The efficiency of representation allows such calculations to be extended to larger systems than in previous work. Further, the method is demonstrated through calculations of the binding energies of nuclei with atomic number A ϵ {2,3,4} in finite volume, matched to lattice QCD calculations at quark masses corresponding to m π = 806 MeV, and infinite-volume effective field theory calculations of A ϵ {2,3,4,5,6} systems based on this matching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Communication-Constrained Expansion Planning for Resilient Distribution Systems

Distributed generation and remotely controlled switches have emerged as important technologies to improve the resiliency of distribution grids against extreme weather-related disturbances. Therefore it becomes important to study how best to place them on the grid in order to meet a resiliency criteria, while minimizing costs and capturing their dependencies on the associated communication systems that sustain their distributed operations. This paper introduces the Optimal Resilient Design Problem for Distribution and Communication Systems (ORDPDC) to address this need. The ORDPDC is formulated as a two-stage stochastic mixed-integer program that captures the physical laws of distribution systems, the communication connectivity of the smart grid components, and a set of scenarios that specifies which components are affected by potential disasters. The paper proposes an exact branch-and-price algorithm for the ORDPDC that features a strong lower bound and a variety of acceleration schemes to address degeneracy. The ORDPDC model and branch-and-price algorithm were evaluated on a variety of test cases with varying disaster intensities and network topologies. The results demonstrate the significant impact of the network topologies on the expansion plans and costs, as well as the computational benefits of the proposed approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Developing and evaluating Malliavin estimators for intrusive sensitivity analysis of Monte Carlo radiation transport

We will develop Malliavin estimators for Monte Carlo radiation transport by formulating the governing jump stochastic differential equation and deriving the applicable estimators that produce sensitivities for our equations. Efficient and effective sensitivity can be used for design optimization and uncertainty quantification with broad utilization for radiation environments. The technology demonstration will lower development risk for other particle-based simulation methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Surface Roughness Calculations of Additively Manufactured Cylinders via X-Ray Computed Tomography

X-ray Computed Tomography (X-ray CT) is an analytical technique used in materials science to non–destructively characterize features in variety of materials like polymers, metals, composites, and explosives. It also has the capability of imaging additively manufactured, machined and assembled parts and processes. The non-destructive imaging allows for the analysis of features (voids and cracks), which give a fundamental understanding of material characteristics. Additionally, X-ray CT can obtain accurate measurements of dimensional and topographic variations as a result of different stimuli, and assess accuracy of material production. This study will focus on parts manufactured via metal additive manufacturing (AM). Although, AM produces parts faster and easier, the printing process can produce defects (pores and surface roughness) that undermine the part’s mechanical properties. The analysis of 3D printed objects has a strength in analysis in that the material has an STL file from which the item was printed, which is not available in many manufactured materials (i.e. foams) due to stochastic structures. For this study, the print accuracy of several 3D printed cylinders will be assessed via X-ray CT to determine optimal printing parameters for parts with less defects and stronger mechanical properties. This will be accomplished by having the original STL file serve as the baseline surface to compute difference in the CT rendering to calculate surface roughness for each cylinders.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Computational Theory for the Emergence of Grammatical Categories in Cortical Dynamics

A general agreement in psycholinguistics claims that syntax and meaning are unified precisely and very quickly during online sentence processing. Although several theories have advanced arguments regarding the neurocomputational bases of this phenomenon, we argue that these theories could potentially benefit by including neurophysiological data concerning cortical dynamics constraints in brain tissue. In addition, some theories promote the integration of complex optimization methods in neural tissue. In this paper we attempt to fill these gaps introducing a computational model inspired in the dynamics of cortical tissue. In our modeling approach, proximal afferent dendrites produce stochastic cellular activations, while distal dendritic branches–on the other hand–contribute independently to somatic depolarization by means of dendritic spikes, and finally, prediction failures produce massive firing events preventing formation of sparse distributed representations. The model presented in this paper combines semantic and coarse-grained syntactic constraints for each word in a sentence context until grammatically related word function discrimination emerges spontaneously by the sole correlation of lexical information from different sources without applying complex optimization methods. By means of support vector machine techniques, we show that the sparse activation features returned by our approach are well suited—bootstrapping from the features returned by Word Embedding mechanisms—to accomplish grammatical function classification of individual words in a sentence. In this way we develop a biologically guided computational explanation for linguistically relevant unification processes in cortex which connects psycholinguistics to neurobiological accounts of language. We also claim that the computational hypotheses established in this research could foster future work on biologically-inspired learning algorithms for natural language processing applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Machine learning and atomic layer deposition: Predicting saturation times from reactor growth profiles using artificial neural networks

In this work, we explore the application of deep neural networks to the optimization of atomic layer deposition (ALD) processes. In particular, we focus on a one-shot optimization problem, where we try to predict the optimal dose time that leads to saturation everywhere in the reactor based on thickness values measured at different points of an ALD reactor after a single trial growth. In order to tackle this problem, we introduce a dataset designed to train neural networks to predict saturation times based on these inputs for a cross-flow ALD reactor. Here, we then explore the predictive ability of artificial neural networks of different depths and sizes using a separate testing dataset to evaluate their accuracies. The results obtained show that networks trained using stochastic gradient descent methods can accurately predict saturation times without requiring any additional information on the surface kinetics. This provides a viable approach to minimize the number of experiments required to optimize new ALD processes in a known reactor, and it highlights the way machine learning can be leveraged for thin film growth and manufacturing. While the datasets and training procedure depend on the reactor geometry, the trained neural networks provide a general surrogate model connecting thickness values and trial dose times with optimal saturation times that can be reused for different ALD processes within the same reactor.

36 MATERIALS SCIENCE↗