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DOE OSTI2020

Decentralized Schemes with Overlap for Solving Graph-Structured Optimization Problems

We present a new algorithmic paradigm for the decentralized solution of graph-structured optimization problems that arise in the estimation and control of network systems. A key and novel design concept of the proposed approach is that it uses overlapping subdomains to promote and accelerate convergence. We show that the algorithm converges if the size of the overlap is sufficiently large and that the convergence rate improves exponentially with the size of the overlap. The proposed approach provides a bridge between fully decentralized and centralized architectures and is flexible in that it enables the implementation of asynchronous schemes, handling of constraints, and balancing of computing, communication, and data privacy needs. The proposed scheme is tested in an estimation problem for a 9241-node power network and we show that it outperforms the alternating direction method of multipliers.

asynchronous↗

DOE OSTI2016

Ensuring Profitability of Energy Storage

Energy storage (ES) is a pivotal technology for dealing with the challenges caused by the integration of renewable energy sources. It is expected that a decrease in the capital cost of storage will eventually spur the deployment of large amounts of ES. These devices will provide transmission services, such as spatiotemporal energy arbitrage, i.e., storing surplus energy from intermittent renewable sources for later use by loads while reducing the congestion in the transmission network. This paper proposes a bilevel program that determines the optimal location and size of storage devices to perform this spatiotemporal energy arbitrage. This method aims to simultaneously reduce the system-wide operating cost and the cost of investments in ES while ensuring that merchant storage devices collect sufficient profits to fully recover their investment cost. Finally, the usefulness of the proposed method is illustrated using a representative case study of the ISO New England system with a prospective wind generation portfolio.

25 ENERGY STORAGE↗

DOE OSTI2024

On the Training and Generalization of Deep Operator Networks

Here, we present a novel training method for deep operator networks (DeepONets), one of the most popular neural network models for operators. DeepONets are constructed by two subnetworks, namely the branch and trunk networks. Typically, the two subnetworks are trained simultaneously, which amounts to solving a complex optimization problem in a high dimensional space. In addition, the nonconvex and nonlinear nature makes training very challenging. To tackle such a challenge, we propose a two-step training method that trains the trunk network first and then sequentially trains the branch network. The core mechanism is motivated by the divide-and-conquer paradigm and is the decomposition of the entire complex training task into two subtasks with reduced complexity. Therein the Gram–Schmidt orthonormalization process is introduced which significantly improves stability and generalization ability. On the theoretical side, we establish a generalization error estimate in terms of the number of training data, the width of DeepONets, and the number of input and output sensors. Numerical examples are presented to demonstrate the effectiveness of the two-step training method, including Darcy flow in heterogeneous porous media.

deep operator networks↗

DOE OSTI2016

PcapDB: Search Optimized Packet Capture, Version 0.1.0.0

PcapDB is a packet capture system designed to optimize the captured data for fast search in the typical (network incident response) use case. The technology involved in this software has been submitted via the IDEAS system and has been filed as a provisional patent. It includes the following primary components: capture: The capture component utilizes existing capture libraries to retrieve packets from network interfaces. Once retrieved the packets are passed to additional threads for sorting into flows and indexing. The sorted flows and indexes are passed to other threads so that they can be written to disk. These components are written in the C programming language. search: The search components provide a means to find relevant flows and the associated packets. A search query is parsed and represented as a search tree. Various search commands, written in C, are then used resolve this tree into a set of search results. The tree generation and search execution management components are written in python. interface: The PcapDB web interface is written in Python on the Django framework. It provides a series of pages, API's, and asynchronous tasks that allow the user to manage the capture system, perform searches, and retrieve results. Web page components are written in HTML,CSS and Javascript.

Ferrell, Paul↗

DOE OSTI2017

Water Quality Projects Summary for the Mid-Columbia and Cumberland River Systems

Scheduling and operational control of hydropower systems is accompanied with a keen awareness of the management of water use, environmental effects, and policy, especially within the context of strict water rights policy and generation maximization. This is a multi-objective problem for many hydropower systems, including the Cumberland and Mid-Columbia river systems. Though each of these two systems have distinct operational philosophies, hydrologic characteristics, and system dynamics, they both share a responsibility to effectively manage hydropower and the environment, which requires state-of-the art improvements in the approaches and applications for water quality modeling. The Department of Energy and Oak Ridge National Laboratory have developed tools for total dissolved gas (TDG) prediction on the Mid-Columbia River and a decision-support system used for hydropower generation and environmental optimization on the Cumberland River. In conjunction with IIHR - Hydroscience & Engineering, The University of Iowa and University of Colorado s Center for Advanced Decision Support for Water and Environmental Systems (CADSWES), ORNL has managed the development of a TDG predictive methodology at seven dams along the Mid-Columbia River and has enabled the ability to utilize this methodology for optimization of operations at these projects with the commercially available software package Riverware. ORNL has also managed the collaboration with Vanderbilt University and Lipscomb University to develop a state-of-the art method for reducing high-fidelity water quality modeling results into surrogate models which can be used effectively within the context of optimization efforts to maximize generation for a reservoir system based on environmental and policy constraints. The novel contribution of these efforts is the ability to predict water quality conditions with simplified methodologies at the same level of accuracy as more complex and resource intensive computing methods. These efforts were designed to incorporate well into existing hydropower and reservoir system scheduling models, with runtimes that are comparable to existing software tools. In addition, the transferability of these tools to assess other systems is enhanced due the use of simplistic and easily attainable values for inputs, straight-forward calibration of predictive equation coefficients, and standardized comparison of traditionally familiar outputs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Evaluating Utility Costs Savings and Resilience: A Case Study in Port Arthur, Texas

This study evaluates the techno-economic feasibility of integrating solar photovoltaics (PV), battery energy storage systems (BESS), and generators to enhance both cost savings and resilience in critical community facilities in Port Arthur, Texas. Using NREL's REopt model, we analyze four facilities: the Golden Triangle Empowerment Center (GTEC), Lamar State College (LSC), Port Arthur Independent School District (PAISD), and Port Arthur Transit (PAT). A key aspect of the analysis is the incorporation of the Value of Lost Load (VoLL) and microgrid upgrade costs to assess the hidden value of resilience during grid outages. While standalone PV scenarios show moderate cost reductions and a 10-15% decrease in CO2 emissions, the inclusion of resilience measures with BESS and generators significantly increases system costs. However, the hidden value of resilience - quantified through avoided outage costs - leads to a substantial improvement in financial outcomes, resulting in positive Net Present Value (NPV) at many sites. The study demonstrates that resilient solar and storage systems offer both economic and resilience benefits, particularly for underserved communities, by balancing energy savings and enhanced operational continuity during outages.

14 SOLAR ENERGY↗

DOE OSTI2016

PcapDB: Search Optimized Packet Capture, Version 0.1.0.0

Ferrell, Paul↗

DOE OSTI2018

Developing a Bubble Chamber Particle Discriminator Using Semi-Supervised Learning

The identification of non-signal events is a major hurdle to overcome for bubble chamber dark matter experiments such as PICO-60. The current practice of manually developing a discriminator function to eliminate background events is difficult when available calibration data is frequently impure and present only in small quantities. In this study, several different discriminator input/preprocessing formats and neural network architectures are applied to the task. First, they are optimized in a supervised learning context. Next, two novel semi-supervised learning algorithms are trained, and found to replicate the Acoustic Parameter (AP) discriminator previously used in PICO-60 with a mean of 97% accuracy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Machine learning based rate optimization under geologic uncertainty

We propose a novel approach for rate optimization during a waterflood under geologic uncertainty in reservoir properties such as permeability and porosity. The traditional approach typically involves several runs of the forward simulator. This may not scale well when the optimization is to be performed at the full field-level and over multiple geologic realizations. A machine-learning (ML) based approach which is quick and scalable for rate optimization over multiple geologic realizations is proposed instead. The training data for the model is generated by running the forward simulator with randomly assigned well rates using multiple geologic realizations. A reduced order representation of the permeability heterogeneity in each of the realizations is derived using a grid connectivity transformation (GCT). This step involves finding basis functions corresponding to the different modal frequencies of the grid connectivity represented by the grid Laplacian. The projection of the heterogeneous property field along these basis functions gives the basis coefficients that form the reduced order representation. Subsequently, for each training datapoint, streamlines are traced and the minimum time of flight (TOF) representing the tracer breakthrough time at each producer is recorded. The basis coefficients and well rates are fed to a machine learning model as input and the minimum TOF at the producers forms the output of the model. This trained model can then be used along with an optimizer for computing the optimal injection rates to maximize the injection sweep efficiency. This corresponds to minimizing the variance in the minimum TOF within each well group. Different architectures of neural network are tested using 5-fold cross validation to decide the best ML model to compute the streamline time of flight. The trained model is used to perform well rate optimization over multiple realizations of geology by using a risk tolerance penalty. The optimal well rates thus obtained are compared with two cases: a) equal well rates assigned to all injectors and producers and b) well rates obtained by optimizing over a single realization without considering the uncertainty in geology. The optimal well rates are seen to offer better oil recovery and sweep efficiency than both cases.

02 PETROLEUM↗

DOE OSTI2023

CommAwareNet: Towards Communication‐Aware Smart Facilities: Designing an Energy‐Efficient High‐Data‐Rate and Reliable Hybrid THz/VLC Comm. Arch. Reinforced with Intelligent Surfaces for Future Network

This project will develop foundations for energy-efficient, high-data-rate, and reliable communication links for next-generation advanced wireless technologies. The Internet of Everything is emerging as a major technology that can establish a massively connected network among both human-type users and machine-type devices. Particularly, massive machine-type communication is becoming the dominant communication paradigm for numerous emerging areas, including data center networking and wireless backhaul, healthcare (e-health), manufacturing (industry 4.0), utilities, transportation (connected cars and public safety), and virtual or augmented reality for human-machine interaction applications. The rising demand for high data rates, especially in indoor scenarios and densely populated outdoor environments, will eventually overload conventional RF-based technologies. This project aims to conduct fundamental research to design, optimize, and validate a communication-aware, energy-efficient, and reliable network (CommAwareNet) architecture for future smart facilities and environments that require unprecedented high throughput needs for massive numbers of the machine- and human-type users. The scientific and technical merit of this work lies in the research required to bring the proposed transformative CommAwareNet solution into fully functional and practical architecture.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

An Efficient Annual-Performance Model of a Geothermal Network for Improved System Design, Operation, and Control: Preprint

Geothermal district energy systems (DES), and specifically geothermal networks, provide a viable solution for decarbonizing residential and commercial heating and cooling loads. District energy systems of all kinds enable a thermal resource with a relatively high capital cost (such as a geothermal borehole field) to be shared among a large number of users. While district heating and cooling has been studied for many years, geothermal networks, fifth generation DES that utilize water-source heat pumps and an ambient temperature loop to meet heating and cooling loads, have not been implemented extensively and thus require additional technical and economic optimization to obtain maximum benefits. This paper presents a newly developed reduced-order model that captures the flow of energy within the network, including the commercial and residential users' electrical usage, at an hourly rate over a year. The model includes building loads, heat pumps, borehole fields, and auxiliary heat/cool input, all connected with an ambient-temperature thermal loop model. In the model, operational control is possible for the borehole fields, circulation pump, and auxiliary system. For a given system, the model can output the complete state parameters for each component, the thermal loop, and the collective system, such as flow rate over time, average thermal loop temperature over time, and total electricity usage. The model can also be used to optimize the system control for maximizing system efficiency or minimizing system operational cost. For example, one initial assessment of the borehole controller for an example system showed that a controller with on/off operation of the borehole field reduces annual electrical usage by 33%, compared with continuous operation mode. Hence, the model can assist in optimizing a given system's operation to get the most value out of a geothermal network installation. Future work will consider the model's application to a demonstration project, including the model validation against operational data and system operation optimization.

ambient-temperature loop↗

DOE OSTI2023

Networked Microgrids for Improved Resilient Operation: A Case Study in Adjuntas Puerto Rico

This paper presents a case study of a network microgrid orchestrator designed to allow coordinated operation of microgrids. Through Control Hardware in the Loop (CHIL), the proposed microgrid orchestrator was validated using, as case study two community-owned microgrids in Adjuntas, Puerto Rico. These two microgrids in Adjuntas were designed to provide affordable and reliable access to electricity to 14 businesses located in the town square. In its current design, these two microgrids operate independently from each other. This paper studies how networking them would increase their resiliency metrics while operating as an island. A distributed optimization is implemented in the microgrid orchestrator due to its superior scalability compared to centralized approach as well as to maintain data privacy. Two operational modes are considered in this study to showcase the advantages of networking microgrids: a) normal island, and b) degraded island. CHIL simulations are performed to validate the proposed microgrid orchestrator. CHIL results show meaningful resiliency improvements obtained by networking microgrids during contingencies such as loss of PV generation.

Ferrari Maglia, Max↗

DOE OSTI2024

Identifying Bayesian optimal experiments for uncertain biochemical pathway models

Abstract Pharmacodynamic (PD) models are mathematical models of cellular reaction networks that include drug mechanisms of action. These models are useful for studying predictive therapeutic outcomes of novel drug therapies in silico. However, PD models are known to possess significant uncertainty with respect to constituent parameter data, leading to uncertainty in the model predictions. Furthermore, experimental data to calibrate these models is often limited or unavailable for novel pathways. In this study, we present a Bayesian optimal experimental design approach for improving PD model prediction accuracy. We then apply our method using simulated experimental data to account for uncertainty in hypothetical laboratory measurements. This leads to a probabilistic prediction of drug performance and a quantitative measure of which prospective laboratory experiment will optimally reduce prediction uncertainty in the PD model. The methods proposed here provide a way forward for uncertainty quantification and guided experimental design for models of novel biological pathways.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Techno-economic implications and cost of forecasting errors in solar PV power production using optimized deep learning models

Accurate solar Photovoltaic (PV) power forecasting is important for enhancing both the performance and economic feasibility of PV systems. This study evaluates several deep learning models, including Dense Neural Networks (DNN), Long Short-Term Memory (LSTM), Convolutional Neural Networks (CNN), and a hybrid LSTMCNN model, for predicting PV power production one day in advance. Prior to optimization, the models exhibited relatively high errors, with the best model (DNN) achieving a Root Mean Square Error (RMSE) of 31.13 kW and a coefficient of determination (R 2 ) of 62.15 %. After employing Bayesian optimization, the LSTM-CNN model demonstrated the best performance, with the RMSE reduced to 9.79 kW and R 2 improved to 97.62 %, showcasing significant enhancement in predictive accuracy. Here, the economic evaluation considered three cases: rewards for underestimation (0.08 USD/kWh), no rewards, and penalties for both over-and underestimation (120 % of the utility tariff). In the rewards scenario, the LSTM-CNN model reduced the Levelized Cost of Electricity (LCOE) by 4 %, while in the penalty scenario, a backup diesel generator would have increased the LCOE by 49 %. Additionally, the LSTM-CNN model minimized financial losses, achieving the lowest penalties and maximizing net cash flow compared to other models, demonstrating its overall technical and economic superiority.

Deep learning↗

DOE OSTI2023

Joint optimization of electric bus charging infrastructure, vehicle scheduling, and charging management

High upfront costs of vehicles and charging infrastructure as well as the lack of knowledge related to infrastructure planning and electric bus system operation are major obstacles to the implementation of battery electric buses (BEBs). To tackle the obstacles and promote BEB adoption, a comprehensive optimization framework was developed to address the combined charging infrastructure planning, vehicle scheduling, and charging management problem for BEB systems, with the goal to minimize the total cost of ownership. The problem was formulated as a mixed-integer non-linear problem. A genetic algorithm-based approach was then proposed to solve the problem. Last, three alternative scenarios based on a sub-transit network in Salt Lake City, Utah, were analyzed and compared with the optimal scenario results in the numerical experiments. Our comparison results demonstrate the effectiveness of the proposed model and solution algorithm in determining a cost-efficient planning strategy for BEB systems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Tandem synthesis of tetrahydroquinolines and identification of the reaction network by operando NMR

The study of the reaction mechanism and complex network for heterogeneously catalyzed tandem reactions is challenging but can guide reaction design and optimization. Here, we describe a case study using bifunctional metal–organic framework supported Pd nanoparticles (Pd/UiO-66(HCl)) for the one-pot tandem synthesis of substituted tetrahydroquinolines via the Claisen–Schmidt condensation and reductive intramolecular cyclization. The directly observed evolution of intermediates and products, including reactive species containing hydroxylamine group and unstable intermediate 2-phenyl-3,4-dihydroquinoline, was enabled by operando magic angle spinning nuclear magnetic resonance studies under 50 bar H 2 . The reaction network of the tandem reaction is deduced based on reaction kinetic information obtained from the operando study. The optimized procedure was applied to various acetophenone and nitrobenzaldehyde derivatives carrying different functional groups, and eight valuable substituted tetrahydroquinolines were obtained in moderate to good yields. This work provides a molecular-level understanding of the catalytic system and brings up new opportunities for efficient and sustainable synthesis of medicinally relevant building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Climate Resilience and the Design of Smart Buildings

How will buildings of the future achieve increased climate resilience while operating at low energy utilization indices? Could smart buildings be networked and designed to foresee energy consumption variations and change their performance in real-time? This chapter will attempt to answer these questions by a) reviewing existing literature on expected climate change impacts to cities and buildings, b) reviewing of existing climate change action plans and initiatives for cities, c) discussing current efforts in designing smart, climate resilient buildings and d) discussing building design strategies for optimizing energy use and addressing future climate change in a smart city network. The objective of this chapter is to provide readers with state of the art knowledge and actionable approaches to addressing climate change, in the context of future city developments, and its impact on building energy consumption and resilience.

smart buildings, climate change, greenhouse gas em↗