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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 1,531 records · Page 85
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DOE OSTI2022

Pulse-level noisy quantum circuits with QuTiP

The study of the impact of noise on quantum circuits is especially relevant to guide the progress of Noisy Intermediate-Scale Quantum (NISQ) computing. In this paper, we address the pulse-level simulation of noisy quantum circuits with the Quantum Toolbox in Python (QuTiP). We introduce new tools in qutip-qip, QuTiP's quantum information processing package. These tools simulate quantum circuits at the pulse level, leveraging QuTiP's quantum dynamics solvers and control optimization features. We show how quantum circuits can be compiled on simulated processors, with control pulses acting on a target Hamiltonian that describes the unitary evolution of the physical qubits. Various types of noise can be introduced based on the physical model, e.g., by simulating the Lindblad density-matrix dynamics or Monte Carlo quantum trajectories. In particular, the user can define environment-induced decoherence at the processor level and include noise simulation at the level of control pulses. We illustrate how the Deutsch-Jozsa algorithm is compiled and executed on a superconducting-qubit-based processor, on a spin-chain-based processor and using control optimization algorithms. We also show how to easily reproduce experimental results on cross-talk noise in an ion-based processor, and how a Ramsey experiment can be modeled with Lindblad dynamics. Finally, we illustrate how to integrate these features with other software frameworks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Real-Time Feedback-Based Optimization of Distribution Grids: A Unified Approach

This paper develops an algorithmic framework for real-time optimization of distribution-level distributed energy resources (DERs). The framework optimizes the operation of both DERs that are individually controllable and groups of DERs (i.e., aggregations) that are jointly controlled at an electrical point of connection. From an electrical standpoint, wye and delta single- and multi-phase connections are accounted for. The algorithm enables (groups of) DERs to pursue given performance objectives, while adjusting their (aggregate) powers to respond to services requested by grid operators and to maintain electrical quantities within engineering limits. The design of the algorithm leverages a time-varying bi-level problem formulation capturing various performance objectives and engineering constraints, and an online implementation of primal-dual projected-gradient methods. The gradient steps are suitably modified to accommodate appropriate measurements from the distribution network and the DERs. Stability and convergence claims are established in terms of tracking of the solution of the time-varying optimization problem. Finally, the method is tested in a realistic distribution.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Safety-assured, real-time neural active fault management for resilient microgrids integration

Federated-learning-based active fault management (AFM) is devised to achieve real-time safety assurance for microgrids and the main grid during faults. AFM was originally formulated as a distributed optimization problem. Here, federated learning is used to train each microgrid's network with training data achieved from distributed optimization. The main contribution of this work is to replace the optimization-based AFM control algorithm with a learning-based AFM control algorithm. The replacement transfers computation from online to offline. With this replacement, the control algorithm can meet real-time requirements for a system with dozens of microgrids. By contrast, distributed-optimization-based fault management can output reference values fast enough for a system with several microgrids. More microgrids, however, lead to more computation time with optimization-based method. Distributed-optimization-based fault management would fail real-time requirements for a system with dozens of microgrids. Controller hardware-in-the-loop real-time simulations demonstrate that learning-based AFM can output reference values within 10 ms irrespective of the number of microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Optimization under uncertainty of a hybrid waste tire and natural gas feedstock flexible polygeneration system using a decomposition algorithm

Market uncertainties motivate the development of flexible polygeneration systems that are able to adjust operating conditions to favor production of the most profitable product portfolio. However, this operational flexibility comes at the cost of higher capital expenditure. A scenario-based two-stage stochastic nonconvex Mixed-Integer Nonlinear Programming (MINLP) approach lends itself naturally to optimizing these trade-offs. This work studies the optimal design and operation under uncertainty of a hybrid feedstock flexible polygeneration system producing electricity, methanol, dimethyl ether, olefins or liquefied (synthetic) natural gas. A recently developed C++ based software framework (named GOSSIP) is used for modeling the optimization problem as well as its efficient solution using the Nonconvex Generalized Benders Decomposition (NGBD) algorithm. Two different cases are studied: The first uses estimates of the means and variances of the uncertain parameters from historical data, whereas the second assesses the impact of increased uncertain parameter volatility. The value of implementing flexible designs characterized by the value of the stochastic solution (VSS) is in the range of 260–405 M$ for a scale of approximately 893 MW of thermal input. Increased price volatility around the same mean results in higher expected net present value and VSS as operational flexibility allows for asymmetric exploitation of price peaks.

42 ENGINEERING↗
DOE OSTI2022

Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process

Abstract Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of interest in the image space or parameter space of computational models. The direct grid search of the parameter space tends to be extremely time-consuming, leading to the development of strategies balancing exploration of unknown parameter spaces and exploitation towards required performance metrics. However, classical Bayesian optimization (BO) strategies based on the Gaussian process (GP) do not readily allow for the incorporation of the known physical behaviors or past knowledge. Here we explore a hybrid optimization/exploration algorithm created by augmenting the standard GP with a structured probabilistic model of the expected system’s behavior. This approach balances the flexibility of the non-parametric GP approach with a rigid structure of physical knowledge encoded into the parametric model. The fully Bayesian treatment of the latter allows additional control over the optimization via the selection of priors for the model parameters. The method is demonstrated for a noisy version of a standard univariate test function used to evaluate optimization algorithms and further extended to physical lattice models. This methodology is expected to be universally suitable for injecting prior knowledge in the form of physical models and past data in the BO framework.

42 ENGINEERING↗
DOE OSTI2022

An Evolutionary Algorithm to Personalize Stool-Based Colorectal Cancer Screening

Fecal immunochemical testing (FIT) is an established method for colorectal cancer (CRC) screening. Measured FIT-concentrations are associated with both present and future risk of CRC, and may be used for personalized screening. However, evaluation of personalized screening is computationally challenging. In this study, a broadly applicable algorithm is presented to efficiently optimize personalized screening policies that prescribe screening intervals and FIT-cutoffs, based on age and FIT-history. We present a mathematical framework for personalized screening policies and a bi-objective evolutionary algorithm that identifies policies with minimal costs and maximal health benefits. The algorithm is combined with an established microsimulation model (MISCAN-Colon), to accurately estimate the costs and benefits of generated policies, without restrictive Markov assumptions. The performance of the algorithm is demonstrated in three experiments. In Experiment 1, a relatively small benchmark problem, the optimal policies were known. The algorithm approached the maximum feasible benefits with a relative difference of 0.007%. Experiment 2 optimized both intervals and cutoffs, Experiment 3 optimized cutoffs only. Optimal policies in both experiments are unknown. Compared to policies recently evaluated for the USPSTF, personalized screening increased health benefits up to 14 and 4.3%, for Experiments 2 and 3, respectively, without adding costs. Generated policies have several features concordant with current screening recommendations. The method presented in this paper is flexible and capable of optimizing personalized screening policies evaluated with computationally-intensive but established simulation models. It can be used to inform screening policies for CRC or other diseases. For CRC, more debate is needed on what features a policy needs to exhibit to make it suitable for implementation in practice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Optimal design of chemoepitaxial guideposts for the directed self-assembly of block copolymer systems using an inexact Newton algorithm

Directed self-assembly (DSA) of block copolymers (BCPs) is one of the most promising developments in the cost-effective production of nanoscale devices. The process makes use of the natural tendency for BCP melts to form nanoscale structures upon phase separation. The phase separation can be directed through the use of chemically patterned substrates to promote the formation of morphologies that are essential to the production of semiconductor devices. Moreover, the design of substrate pattern can be formulated as an optimization problem for which we seek optimal substrate designs that effectively produce given target morphologies. In this paper, we adopt a phase field model given by a nonlocal Cahn–Hilliard partial differential equation (PDE) based on the minimization of the Ohta–Kawasaki free energy, and present an efficient PDE-constrained optimization framework for the optimal design problem. The design variables are the locations of circular- or strip-shaped guiding posts that are used to model the substrate chemical pattern. To solve the ensuing optimization problem, we propose a variant of an inexact Newton conjugate gradient algorithm tailored to this problem. Additionally, we demonstrate the effectiveness of our computational strategy on numerical examples that span a range of target morphologies. Owing to our second-order optimizer and fast state solver, the numerical results demonstrate five orders of magnitude reduction in computational cost over previous work. The efficiency of our framework and the fast convergence of our optimization algorithm enable us to rapidly solve the optimal design problem in not only two, but also three spatial dimensions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Data-driven optimal charging decision making for connected and automated electric vehicles: A personal usage scenario

This study introduces an optimal charging decision making framework for connected and automated electric vehicles under a personal usage scenario. This framework aims to provide charging strategies, i.e. the choice of charging station and the amount of charged energy, by considering constraints from personal daily itineraries and existing charging infrastructure. A data-driven method is introduced to establish a stochastic energy consumption prediction model with consideration of realistic uncertainties. This is performed by analyzing a large scale electric vehicle data set. A real-time updating method is designed to construct this prediction model from new consecutive data points in an adaptive way for real-world applications. Based on this energy cost prediction framework from real electric vehicle data, multistage optimal charging decision making models are introduced, including a deterministic model for average outcome decision making and a robust model for safest charging strategies. A dynamic programming algorithm is proposed to find the optimal charging strategies. Detailed simulations and case studies demonstrate the performance of the proposed algorithms to find optimal charging strategies. They also show the potential capability of connected and automated electric vehicles to reduce the range anxiety and charging infrastructure dependency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Including operational aspects in the planning of power systems with large amounts of variable generation: A review of modeling approaches

In the past, power system planning was based on meeting the load duration curve at minimum cost. The increasing share of variable generation (VG) makes operational constraints more important in the planning problem, and there is more and more interest in considering aspects such as sufficient ramping capability, sufficient reserve procurement, power system stability, storage behavior, and the integration of other energy sectors often through demand response assets. In VG integration studies, several methods have been applied to combine the planning and operational timescales. We present a four-level categorization for the modeling methods, in order of increasing complexity: (1a) investment model only, (1b) operational model only, (2) unidirectionally soft-linked investment and operational models, (3a) bidirectionally soft-linked investment and operational models, (3b) operational model with an investment update algorithm, and (4) co-optimization of investments and operation. The review shows that using a low temporal resolution or only few representative days will not suffice in order to determine the optimal generation portfolio. In addition, considering operational effects proves to be important in order to get a more optimal generation portfolio and more realistic estimations of system costs. However, operational details appear to be less significant than the temporal representation. Furthermore, the benefits and impacts of more advanced modeling techniques on the resulting generation capacity mix significantly depend on the system properties. Thus, the choice of the model should depend on the purpose of the study as well as on system characteristics.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Thermal energy storage to minimize cost and improve efficiency of a polygeneration district energy system in a real-time electricity market

District energy systems can produce low-cost utilities for large energy networks, but can also be a resource for the electric grid by their ability to ramp production or to store thermal energy by responding to real-time market signals. In this work, dynamic optimization exploits the flexibility of thermal energy storage by determining optimal times to store and extract excess energy. This concept is applied to a polygeneration distributed energy system with combined heat and power, district heating, district cooling, and chilled water thermal energy storage. The system is a university campus responsible for meeting the energy needs of tens of thousands of people. The objective for the dynamic optimization problem is to minimize cost over a 24-h period while meeting multiple loads in real time. The paper presents a novel algorithm to solve this dynamic optimization problem with energy storage by decomposing the problem into multiple static mixed-integer nonlinear programming (MINLP) problems. Another innovative feature of this work is the study of a large, complex energy network which includes the interrelations of a wide variety of energy technologies. Results indicate that a cost savings of 16.5% is realized when the system can participate in the wholesale electricity market.

25 ENERGY STORAGE↗
DOE OSTI2024

Improving ADAM through an implicit-explicit (IMEX) time-stepping approach

The ADAM optimizer, often used in machine learning for neural network training, corresponds to an underlying ordinary differential equation (ODE) in the limit of very small learning rates. Here, this work shows that the classical ADAM algorithm is a first-order implicit-explicit (IMEX) Euler discretization of the underlying ODE. Employing the time discretization point of view, we propose new extensions of the ADAM scheme obtained by using higher-order IMEX methods to solve the ODE. Based on this approach, we derive a new optimization algorithm for neural network training that performs better than classical ADAM on several regression and classification problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Assessment of Model-Based Schemes for Accelerating Optimization by RAVEN

Nuclear-Renewable Hybrid Energy Systems (N-R HES) combine different energy technologies in a synergistic way with the objective of achieving a more economical energy production. In this report the particular hybrid system dealt with includes a PWR nuclear reactor, the associated Rankine-based energy conversion cycle (Balance of Plant, BOP), an Industrial Process (IP) for hydrogen production, a gas turbine (Second Energy Source, SES), and a battery (Energy Storage, ES). The RAVEN-based HYBRID framework is used to find the optimal installed capacity and the optimal economical dispatch of each component of the N-R HES. HYBRID solves the coupled capacity planning-economic and dispatch optimization problem with the objective of minimizing the Levelized Cost of Electricity (LCOE). In the optimization of the power dispatch strategy, the HYBRID framework takes into account the time-dependent dynamics of each subsystem by including a Dymola object-oriented model of the process dynamics. To ease the computational burden of the optimization process, an initial guess for the dispatch optimization problem is provided by a preconditioner. The solution guess is calculated by means of a least-marginal cost approach which applies the same criterion behind the screening curve method. Though this algorithm allows evaluating an economically adapted generation mix for a target load duration curve within a few seconds, it neglects the constraints due to the single component dynamics, and it is not able to adequately represent the ES. An improved treatment of the pre-conditioner problem was addressed by introducing a Monte Carlo based optimization algorithm. The new approach takes into account limits on power rates for the system subcomponents, which was not previously done. Additionally, this new Monte-Carlo based preconditioner addresses the problem with the ES component through improved modeling of that component. The new algorithm has been implemented in the HYBRID framework and tested to assess its performance. The results obtained with the new Monte Carlobased preconditioner were benchmarked against those obtained through the reference deterministic approach. The comparison shows that the Monte-Carlo based approach provides improved solution accuracy to the power dispatch optimization problem. Also in this report, the treatment of the penalty function on LCOE is discussed, and an improved penalty function for missed demand is suggested and tested.

Maronati, Giovanni↗
DOE OSTI2021

Techno-economic Analysis of Novel PV Plant Designs for Extreme Cost Reductions

A techno-economic analysis is underway examining the cost and performance of future large-scale photovoltaic (PV) plant components, including bifacial modules, tandem modules, increased plant voltage architectures, and module-level power electronics. Integration of these components into PV plant designs is compared with current PV technologies based on levelized cost of electricity (LCOE). Baseline models are developed and validated against recorded PV plant performance data. Expected cost and performance data of future PV technologies are incorporated into the baseline models. An evolutionary algorithm is utilized to optimize PV plant configuration, technology combination, and LCOE. This paper focuses on the bifacial module analysis.

14 SOLAR ENERGY↗
DOE OSTI2018

Hybridization of IMC and PID control structures based on filtered GPC using genetic algorithm

Classical and advanced hybridization methods are employed in the control literature to calibrate the tuning parameters of internal model control (IMC) and proportional-integral-derivative (PID) controllers. This paper presents an alternative tuning design for the generalized predictive controller (GPC) that is based on both the positional process model and cost function. The proposed method involves the selection of an integral polynomial weighting filter for reference and output signals to deal with reference tracking, disturbance rejection, model-plant mismatch (MPM), minimum control energy and closed-loop robustness. The filter positional GPC (FP-GPC) obtained is transformed into a two-degree-of-freedom polynomial filtered RST structure and then into filtered internal model control (F-IMC) and PID controllers. Also, a multi-objective optimization based on genetic algorithm is applied to tune the filter parameters. Numerical and experimental essays show the effectiveness of the proposed control methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Model predictive control and optimization for battery charging and discharging

An apparatus for model predictive control (“MPC”) is disclosed. A method and system also perform the functions of the apparatus. The apparatus includes a measurement module that receives battery status information from one or more sensors receiving information from a battery cell, and a Kalman filter module that uses a Kalman filter and the battery status information to provide a state estimate vector. The apparatus includes a battery model module that inputs the state estimate vector and battery status information into a battery model and calculates a battery model output, the battery model representing the battery cell, and an MPC optimization module that inputs one or more battery model outputs and an error signal in a model predictive control algorithm to calculate an optimal response. The optimal response includes a modification of the error signal.

Trimboli, Michael Scott↗
DOE OSTI2025

Quantum Algorithm for Linear Non-unitary Dynamics with Near-Optimal Dependence on All Parameters

We introduce a family of identities that express general linear non-unitary evolution operators as a linear combination of unitary evolution operators, each solving a Hamiltonian simulation problem. This formulation can exponentially enhance the accuracy of the recently introduced linear combination of Hamiltonian simulation (LCHS) method [An, Liu, and Lin, Physical Review Letters, 2023]. For the first time, this approach enables quantum algorithms to solve linear differential equations with both optimal state preparation cost and near-optimal scaling in matrix queries on all parameters.

Applied Dynamical Systems↗
DOE OSTI2020

Quantum computing based hybrid solution strategies for large-scale discrete-continuous optimization problems

Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that effectively leverage the complementary strengths of deterministic algorithms and QC techniques to overcome combinatorial complexity for solving large-scale mixed-integer programming problems. Four applications, namely the molecular conformation problem, job-shop scheduling problem, manufacturing cell formation problem, and the vehicle routing problem, are specifically addressed. Large-scale instances of these application problems across multiple scales ranging from molecular design to logistics optimization are computationally challenging for deterministic optimization algorithms on classical computers. To address the computational challenges, hybrid QC-based algorithms are proposed and extensive computational experimental results are presented to demonstrate their applicability and efficiency. The proposed QC-based solution strategies enjoy high computational efficiency in terms of solution quality and computation time, by utilizing the unique features of both classical and quantum computers.

97 MATHEMATICS AND COMPUTING↗