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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Stochastic Model Predictive Control for Demand Response in a Home Energy Management System: Preprint

This paper presents a chance constrained, model predictive control (MPC) algorithm for demand response (DR) in a home energy management system (HEMS). The HEMS optimally schedules controllable appliances given user preferences such as thermal comfort and energy cost sensitivity, and available residentially-owned power sources such as photovoltaic (PV) generation and home battery systems. The proposed control architecture ensures both the DR event and indoor thermal comfort are satisfied with a high probability given the uncertainty in available PV generation and the outdoor temperature forecast. The uncertainties are incorporated into the MPC formulation using probabilistic constraints instead of computationally limiting sampling-based approaches. Simulation results for various user preferences and probabilistic model parameters show the effectiveness of the HEMS algorithm response to DR requests.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Ensemble-type numerical uncertainty information from single model integrations

We suggest an algorithm that quantifies the discretization error of time-dependent physical quantities of interest (goals) for numerical models of geophysical fluid dynamics. The goal discretization error is estimated using a sum of weighted local discretization errors. The key feature of our algorithm is that these local discretization errors are interpreted as realizations of a random process. The random process is determined by the model and the flow state. From a class of local error random processes we select a suitable specific random process by integrating the model over a short time interval at different resolutions. The weights of the influences of the local discretization errors on the goal are modeled as goal sensitivities, which are calculated via automatic differentiation. The integration of the weighted realizations of local error random processes yields a posterior ensemble of goal approximations from a single run of the numerical model. From the posterior ensemble we derive the uncertainty information of the goal discretization error. This algorithm bypasses the requirement of detailed knowledge about the models discretization to generate numerical error estimates. The algorithm is evaluated for the spherical shallow-water equations. For two standard test cases we successfully estimate the error of regional potential energy, track its evolution, and compare it to standard ensemble techniques. The posterior ensemble shares linear-error-growth properties with ensembles of multiple model integrations when comparably perturbed. The posterior ensemble numerical error estimates are of comparable size as those of a stochastic physics ensemble.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗
DOE OSTI2015

Stochastic DG Placement for Conservation Voltage Reduction Based on Multiple Replications Procedure

Conservation voltage reduction (CVR) and distributed-generation (DG) integration are popular strategies implemented by utilities to improve energy efficiency. This paper investigates the interactions between CVR and DG placement to minimize load consumption in distribution networks, while keeping the lowest voltage level within the predefined range. The optimal placement of DG units is formulated as a stochastic optimization problem considering the uncertainty of DG outputs and load consumptions. A sample average approximation algorithm-based technique is developed to solve the formulated problem effectively. A multiple replications procedure is developed to test the stability of the solution and calculate the confidence interval of the gap between the candidate solution and optimal solution. The proposed method has been applied to the IEEE 37-bus distribution test system with different scenarios. The numerical results indicate that the implementations of CVR and DG, if combined, can achieve significant energy savings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Dakota, a multilevel parallel object-oriented framework for design optimization, parameter estimation, uncertainty quantification, and sensitivity analysis :

The Dakota (Design Analysis Kit for Optimization and Terascale Applications) toolkit provides a exible and extensible interface between simulation codes and iterative analysis methods. Dakota contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quanti cation with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the Dakota toolkit provides a exible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a user's manual for the Dakota software and provides capability overviews and procedures for software execution, as well as a variety of example studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The Future Electron-Ion Collider

Generalized Parton Distributions include rich information and became a powerful tool for studying hadron structure. Deeply Virtual Compton Scattering is the golden channel to access GPDs. The development of high luminosity and high-acceptance detectors (Electron-Ion Collider) allows physicists to overcome the difficulty of DVCS measurements. The outstanding performance of the accelerator performs the eA collisions at the center of mass energy from 20 to 140 GeV, while the luminosity at the scale of 1034 cm?2s?1. The new type of high-density crystal, PWO-II, produced by CRYTUR in 2×2×20 cm3 will be utilized in the calorimeter. The transparency of PWO-II crystals is > 70% at 620 nm, > 60% at 420 nm, and >35% at 360 nm. The crystals also show good radiation hardness under 30 Gy radiation exposure. Ten PWO-II crystals have a uniform light yield at 30 p.e./MeV, providing sufficient light yield to reduce the fluctuation of the energy measurements. Near 3000 crystals were constructed inside the 12-sided polygon supporting structure in the simulation. The island clustering algorithm was used for reconstructed the energy. The energy resolution study by the particle gun shows the stochastic term and constant term are 1.8% and 1.2%, respectively. The spatial resolution of NEEMC varies from 5% to 15% of the crystal?s width depending on the particle?s incident angle. The pion rejection of NEEMC can reach 103 with electron efficiency > 85% when the particle?s energy is larger than 1GeV. The Pi0- identified efficiency study can be interpreted as finding the local maxima in the single cluster caused by two high energy close photons. The study results show that efficiency is nearly 100% for pi0 energy is smaller than 10 GeV, and efficiency drops to 30% with 20 GeV pi0. The new type of 3x3 pixelated AC-LGAD were wire bonded to ALTIROC for performance test. The cross-talk between the adjacent channels is about 20% for VPA and 10% for TZ. A series of the TDC characteristic measurements show that the jitter for both preamplifiers is about 20 ps, and the time-walk effect is mild for inject charge > 12 pF. Furthermore, the beta source radiation results quantify the sharing scale of the 3x3 pixels AC-LGAD (? 20%). The electronics simulation study results show no significant changes in the spatial resolution, whether ADC resolution is 8, 10, or 12 bits. The 8-bit ADC is decided to use in the EICROC as it has a smaller size and power consumption than the 10-bit and 12-bit ADC. The ECCE is one of the full detector proposals for EIC. The new type of DVCS generator, called TOPEG, is used to generate the high acceptance beam configurations of 18×110 GeV2 electron and 4He. The acceptance study shows a -1.8 < ? < -1.4 gap between the BEMC and EEMC. The 10?x,y geometry cut is applied on the Roman Pots, so the acceptance of Roman Pots quickly drops to 0% when the polar angle of the recoiled 4He < 2 mrad. This primary ECCE simulation study suggests extending the acceptance of BEMC longitudinally as the structure limits the radial size of EEMC. The acceptance of the Roman Pots is still challenging. In 2023, The overall design of ePIC was finalized by merging two full detector proposals (ECCE and ATHENA) after a series of intensive simulation studies.

Wang, Pu-Kai↗
DOE OSTI2023

Finite-Time Analysis of Whittle Index based Q-Learning for Restless Multi-Armed Bandits with Neural Network Function Approximation

Whittle index policy is a heuristic to the intractable restless multi-armed bandits (RMAB) problem. Although it is provably asymptotically optimal, finding Whittle indices remains difficult. In this paper, we present Neural-Q-Whittle, a Whittle index based Q-learning algorithm for RMAB with neural network function approximation, which is an example of nonlinear two-timescale stochastic approximation with Q-function values updated on a faster timescale and Whittle indices on a slower timescale. Despite the empirical success of deep Q-learning, the non-asymptotic convergence rate of Neural-Q-Whittle, which couples neural networks with two-timescale Q-learning largely remains unclear. This paper provides a finite-time analysis of Neural-Q-Whittle, where data are generated from a Markov chain, and Q-function is approximated by a ReLU neural network. Our analysis leverages a Lyapunov drift approach to capture the evolution of two coupled parameters, and the nonlinearity in value function approximation further requires us to characterize the approximation error. Combing these provide Neural-Q-Whittle with convergence rate, where is the number of iterations.

reinforcement learning, structured learning, conve↗
DOE OSTI2016

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Simulating pitch angle scattering using an explicitly solvable energy-conserving algorithm

Particle distribution functions evolving under the Lorentz operator can be simulated with the Langevin equation for pitch angle scattering. This approach is frequently used in particle based Monte-Carlo simulations of plasma collisions, among others. However, most numerical treatments do not guarantee energy conservation, which may lead to unphysical artifacts such as numerical heating and spectra distortions. In this paper, we present a novel structure-preserving numerical algorithm for the Langevin equation for pitch angle scattering. Similar to the well-known Boris algorithm, the proposed numerical scheme takes advantage of the structure-preserving properties of the Cayley transform when calculating the velocity-space rotations. The resulting algorithm is explicitly solvable, while preserving the norm of velocities down to machine precision. We demonstrate that the method has the same order of numerical convergence as the traditional stochastic Euler-Maruyama method. The numerical scheme is benchmarked by simulating the pitch angle scattering of a particle beam, and comparing with the analytical solution. Benchmark results show excellent agreement with theoretical predictions, showcasing the remarkable long time accuracy of the proposed algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

BBPH: Using progressive hedging within branch and bound to solve multi-stage stochastic mixed integer programs

Progressive hedging, though an effective heuristic for solving stochastic mixed integer programs (SMIPs), is not guaranteed to converge in this case. Here, we describe BBPH, a branch and bound algorithm that uses PH at each node in the search tree such that, given sufficient time, it will always converge to a globally optimal solution. Additionally, to providing a theoretically convergent “wrapper” for PH applied to SMIPs, computational results demonstrate that for some difficult problem instances branch and bound can find improved solutions after exploring only a few nodes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Gradient-based optimization for regression in the functional tensor-train format

Predictive analysis of complex computational models, such as uncertainty quantification (UQ), must often rely on using an existing database of simulation runs. In this paper we consider the task of performing low-multilinear-rank regression on such a database. Specifically we develop and analyze an efficient gradient computation that enables gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT). We compare our algorithms with 22 other nonparametric and parametric regression methods on 10 real-world data sets and show that for many physical systems, exploiting low-rank structure facilitates efficient construction of surrogate models. Here, we use a number of synthetic functions to build insight into behavior of our algorithms, including the rank adaptation and group-sparsity regularization procedures that we developed to reduce overfitting. Finally we conclude the paper by building a surrogate of a physical model of a propulsion plant on a naval vessel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗
DOE OSTI2015

A Multiobjective Optimization Framework for Online Stochastic Optimal Control in Hybrid Electric Vehicles

The increasing urgency to extract additional efficiency from hybrid propulsion systems has led to the development of advanced power management control algorithms. In this paper we address the problem of online optimization of the supervisory power management control in parallel hybrid electric vehicles (HEVs). We model HEV operation as a controlled Markov chain and we show that the control policy yielding the Pareto optimal solution minimizes online the long-run expected average cost per unit time criterion. The effectiveness of the proposed solution is validated through simulation and compared to the solution derived with dynamic programming using the average cost criterion. Both solutions achieved the same cumulative fuel consumption demonstrating that the online Pareto control policy is an optimal control policy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Data-Consistent Inversion for Stochastic Input-to-Output Maps

Data-consistent inversion is a recently developed measure-theoretic framework for solving a stochastic inverse problem involving models of physical systems. The goal is to construct a probability measure on model inputs (i.e., parameters of interest) whose associated push-forward measure matches (i.e., is consistent with) a probability measure on the observable outputs of the model (i.e., quantities of interest). Previous implementations required the map from parameters of interest to quantities of interest to be deterministic. This work generalizes this framework for maps that are stochastic, i.e., contain uncertainties and variation not explainable by variations in uncertain parameters of interest. Generalizations of previous theorems of existence, uniqueness, and stability of the data-consistent solution are provided while new theoretical results address the stability of marginals on parameters of interest. A notable aspect of the algorithmic generalization is the ability to query the solution to generate independent identically distributed samples of the parameters of interest without requiring knowledge of the so-called stochastic parameters. This work therefore extends the applicability of the data-consistent inversion framework to a much wider class of problems. This includes those based on purely experimental and field data where only a subset of conditions are either controllable or can be documented between experiments while the underlying physics, measurement errors, and any additional covariates are either uncertain or not accounted for by the researcher. Finally, numerical examples demonstrate application of this approach to systems with stochastic sources of uncertainties embedded within the modeling of a system and a numerical diagnostic is summarized that is useful for determining if a key assumption is verified among competing choices of stochastic maps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Benchmarking ADMM in Nonconvex NLPs

Here, we study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies.

42 ENGINEERING↗
DOE OSTI2020

Reliable photometric membership (RPM) of galaxies in clusters – I. A machine learning method and its performance in the local universe

ABSTRACT We introduce a new method to determine galaxy cluster membership based solely on photometric properties. We adopt a machine learning approach to recover a cluster membership probability from galaxy photometric parameters and finally derive a membership classification. After testing several machine learning techniques (such as stochastic gradient boosting, model averaged neural network and k-nearest neighbours), we found the support vector machine algorithm to perform better when applied to our data. Our training and validation data are from the Sloan Digital Sky Survey main sample. Hence, to be complete to $M_r^* + 3$, we limit our work to 30 clusters with $z$phot-cl ≤ 0.045. Masses (M200) are larger than $\sim 0.6\times 10^{14} \, \mathrm{M}_{\odot }$ (most above $3\times 10^{14} \, \mathrm{M}_{\odot }$). Our results are derived taking in account all galaxies in the line of sight of each cluster, with no photometric redshift cuts or background corrections. Our method is non-parametric, making no assumptions on the number density or luminosity profiles of galaxies in clusters. Our approach delivers extremely accurate results (completeness, C $\sim 92{\rm{ per\ cent}}$ and purity, P $\sim 87{\rm{ per\ cent}}$) within R200, so that we named our code reliable photometric membership. We discuss possible dependencies on magnitude, colour, and cluster mass. Finally, we present some applications of our method, stressing its impact to galaxy evolution and cosmological studies based on future large-scale surveys, such as eROSITA, EUCLID, and LSST.

Lopes, Paulo A. A.↗
DOE OSTI2019

Measuring, Quantifying, and Predicting the Cost-Accuracy Tradeoff

Exponentially increasing data volumes, coupled with new modes of analysis have created significant new opportunities for data scientists. However, the stochastic nature of many data science techniques results in tradeoffs between costs and accuracy. For example, machine learning algorithms can be trained iteratively and indefinitely with diminishing returns in terms of accuracy. In this paper we explore the cost-accuracy tradeoff through three representative examples: we vary the number of models in an ensemble, the number of epochs used to train a machine learning model, and the amount of data used to train a machine learning model. We highlight the feasibility and benefits of being able to measure, quantify, and predict cost-accuracy tradeoffs by demonstrating the presence and usability of these tradeoffs in two different case studies.

big data analytics↗
DOE OSTI2013

A dynamically bi-orthogonal method for time-dependent stochastic partial differential equations II: Adaptivity and generalizations

This is part II of our paper in which we propose and develop a dynamically bi-orthogonal method (DyBO) to study a class of time-dependent stochastic partial differential equations (SPDEs) whose solutions enjoy a low-dimensional structure. In part I of our paper [9], we derived the DyBO formulation and proposed numerical algorithms based on this formulation. Some important theoretical results regarding consistency and bi-orthogonality preservation were also established in the first part along with a range of numerical examples to illustrate the effectiveness of the DyBO method. In this paper, we focus on the computational complexity analysis and develop an effective adaptivity strategy to add or remove modes dynamically. Our complexity analysis shows that the ratio of computational complexities between the DyBO method and a generalized polynomial chaos method (gPC) is roughly of order O((m/N{sub p}){sup 3}) for a quadratic nonlinear SPDE, where m is the number of mode pairs used in the DyBO method and N{sub p} is the number of elements in the polynomial basis in gPC. The effective dimensions of the stochastic solutions have been found to be small in many applications, so we can expect m is much smaller than N{sub p} and computational savings of our DyBO method against gPC are dramatic. The adaptive strategy plays an essential role for the DyBO method to be effective in solving some challenging problems. Another important contribution of this paper is the generalization of the DyBO formulation for a system of time-dependent SPDEs. Several numerical examples are provided to demonstrate the effectiveness of our method, including the Navier–Stokes equations and the Boussinesq approximation with Brownian forcing.

97 MATHEMATICS AND COMPUTING↗