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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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DOE OSTI2018

Coupling Exascale Multiphysics Applications: Methods and Lessons Learned

With the growing computational complexity of science and the complexity of new and emerging hardware, it is time to re-evaluate the traditional monolithic design of computational codes. One new paradigm is constructing larger scientific computational experiments from the coupling of multiple individual scientific applications, each targeting their own physics, characteristic lengths, and/or scales. We present a framework constructed by leveraging capabilities such as in-memory communications, workflow scheduling on HPC resources, and continuous performance monitoring. This code coupling capability is demonstrated by a fusion science scenario, where differences between the plasma at the edges and at the core of a device have different physical descriptions. This infrastructure not only enables the coupling of the physics components, but it also connects in situ or online analysis, compression, and visualization that accelerate the time between a run and the analysis of the science content. Results from runs on Titan and Cori are presented as a demonstration.

Choi, Jong Youl↗
DOE OSTI2022

Deep Learning for Spectral Filling in Radio Frequency Applications

Due to the Internet of Things (IoT) proliferation, Radio Frequency (RF) channels are increasingly congested with new kinds of devices, which carry unique and diverse communication needs. This poses complex challenges in modern digital communications, and calls for the development of technological innovations that (i) optimize capacity (bitrate) in limited bandwidth environments, (ii) integrate cooperatively with already-deployed RF protocols, and (iii) are adaptive to the ever-changing demands in modern digital communications. In this paper we present methods for applying deep neural networks for spectral filling. Given an RF channel transmitting digital messages with a pre-established modulation scheme, we automatically learn novel modulation schemes for sending extra information, in the form of additional messages, “around” the fixed-modulation signals (i.e., without interfering with them). In so doing, we effectively increase channel capacity without increasing bandwidth. We further demonstrate the ability to generate signals that closely resemble the original modulations, such that the presence of extra messages is undetectable to third-party listeners. We present three computational experiments demonstrating the efficacy of our methods, and conclude by discussing the implications of our results for modern RF applications.

Setzler, Matthew D.↗
DOE OSTI2020

Cooperative Routing for an Air–Ground Vehicle Team—Exact Algorithm, Transformation Method, and Heuristics

This paper considers a cooperative vehicle routing problem for an intelligence, surveillance, and reconnaissance mission in the presence of communication constraints between the vehicles. The proposed framework uses a ground vehicle and an unmanned aerial vehicle (UAV) that travel cooperatively and visit a set of targets while satisfying the communication constraints. The problem is formulated as a mixed-integer linear program, and a branch-and-cut algorithm is developed to solve the problem to optimality. Furthermore, a transformation method and a heuristic are also developed for the problem. The effectiveness of all the algorithms is corroborated through extensive computational experiments on several randomly generated instances. Furthermore, this paper is motivated by an intelligence, surveillance, and reconnaissance mission involving a single unmanned aerial vehicle (UAV) and a ground vehicle, where the vehicles must coordinate their activity in the presence of communication constraints. The combination of a small UAV and a ground vehicle is an ideal platform for such missions, since small UAVs can fly at low altitudes and can avoid obstacles or threats that would be problematic for the ground vehicle alone. This paper addresses the coordinated routing problem involving these two vehicles and presents an algorithm to obtain an optimal solution for this problem, fast heuristics to obtain good feasible solutions, and also a transformation method to transform any instance of this cooperative vehicle routing problem to an instance of the one-in-a-set traveling salesman problem.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

State and Parameter Estimation for Natural Gas Pipeline Networks Using Transient State Data

Here, we formulate two estimation problems for pipeline systems in which measurements of the compressible gas flowing through a network of pipes are affected by time-varying injections, withdrawals, and compression. We consider a state estimation problem that is then extended to a joint state and parameter estimation problem that can be used for data assimilation. In both formulations, the flow dynamics are described on each pipe by space- and time-dependent densities and mass flux which evolve according to a system of coupled partial differential equations, in which momentum dissipation is modeled using the Darcy-Wiesbach friction approximation. These dynamics are first spatially discretized to obtain a system of nonlinear ordinary differential equations on which state and parameter estimation formulations are given as nonlinear least squares problems. A rapid, scalable computational method for performing a nonlinear least squares estimation is developed. Extensive simulations and computational experiments on multiple pipeline test networks demonstrate the effectiveness of the formulations in obtaining state and parameter estimates in the presence of measurement and process noise.

03 NATURAL GAS↗
DOE OSTI2021

Operation of Natural Gas Pipeline Networks With Storage Under Transient Flow Conditions

Here, we formulate a nonlinear optimal control problem for intraday operation of a natural gas pipeline network that includes storage reservoirs. The dynamics of compressible gas flow through pipes, compressors, reservoirs, and wells are considered. In particular, a reservoir is modeled as a rigid, hollow container that stores gas under isothermal conditions and uniform density, and a well is modeled as a vertical pipe. For each pipe, flow dynamics are described by a coupled partial differential equation (PDE) system in density and mass flux variables, with momentum dissipation modeled using the Darcy–Wiesbach friction approximation. Compressors are modeled as scaling up the pressure of gas between the inlet and outlet. The governing equations for all network components are spatially discretized and assembled into a nonlinear differential-algebraic equation (DAE) system, which synthesizes above-ground pipeline and subsurface reservoir dynamics into a single reduced-order model. We seek to maximize an objective function that quantifies economic profit and network efficiency subject to the flow equations and inequalities that represent operating limitations. The problem is solved using a primal–dual interior point solver, and the solutions are validated in computational experiments and simulations on several pipeline test networks to demonstrate the effectiveness of the proposed methodology.

03 NATURAL GAS↗
DOE OSTI2026

Accelerating Bilevel Optimization With Hierarchical Many-Threaded Parallel Differential Evolution

Bilevel optimization is encountered in many relevant real-world applications. The main feature of this type of problem is that an upper-level optimization problem is constrained by a nested lower-level optimization problem. Because of this nested structure, bilevel problems (BLPs) are usually computationally expensive to solve. Differential evolution (DE) has demonstrated promising results in solving BLPs of relatively small scales. As the problem scale increases, the decision space becomes intrinsically larger, requiring a growing number of function evaluations for the method to work properly. In this context, heavy parallelization and high-performance computing techniques are indispensable to enable the resolution of more complex and challenging optimization problems. Hence, we propose a hierarchical many-threaded parallel DE approach for BLPs, where both levels are parallelized. The computational experiments demonstrate that the parallel implementation achieved runtime speeds ranging from 44 to 2559 times faster than the sequential version on a well-known scalable SMD benchmark test problem when executed on an NVIDIA A100 GPU. The findings indicate that the algorithm’s convergence is strongly influenced by the number of both upper- and lower-level generations. Moreover, the success of experiments with large-scale problems is closely linked to the choice of small population sizes.

Dufek, Amanda S↗
DOE OSTI2024

Distributionally Robust Bilevel Optimization Model for Distribution Network With Demand Response Under Uncertain Renewables Using Wasserstein Metrics

Here, we consider a distribution network integrating demand response (DR) participants in the presence of uncertain renewable suppliers and outdoor temperatures. A bilevel optimization model is proposed to capture the intricate dynamics between price-incentivized DR participants and distribution system operations, including energy procurement and active/reactive power flows. The model is formulated as a distributional robust bilevel optimization using Wasserstein metrics. We show favorable data-driven properties including out-of-sample guarantee and asymptotic consistency. Furthermore, we present a tractable mixed-integer linear programming reformulation and characterize the worst-case distribution. Computational experiments are conducted on a modified 33-bus system. Our findings underscore the efficacy of the pricing strategies derived from the proposed bilevel optimization model. These strategies not only effectively manage DR participants' behavior but also bring equity considerations among households with various characteristics to light. The results contribute to a deeper understanding of the interplay between distribution system operators and DR participants.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Coupling morphological and magnetic anisotropy for assembling tetragonal colloidal crystals

Morphological and magnetic anisotropy can be combined in colloidal assembly to create unconventional secondary structures. We show here that magnetite nanorods interact along a critical angle, depending on their aspect ratios and assemble into body-centered tetragonal colloidal crystals. Under a magnetic field, size-dependent attractive and repulsive domains develop on the ends and center of the nanorods, respectively. Our joint experiment-computational multiscale study demonstrates the presence of a critical angle in the attractive domain, which defines the equilibrium bonding states of interacting rods and leads to the formation of non–close-packed yet hard-contact tetragonal crystals. Small-angle x-ray scattering measurement attributes the perfect tetragonal phase to the slow assembly kinetics. The crystals exhibit brilliant structural colors, which can be actively tuned by changing the magnetic field direction. These highly ordered frameworks and well-defined three-dimensional nanochannels may offer new opportunities for manipulating nanoscale chemical transformation, mass transportation, and wave propagation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The Study of Magnetic Fluid Flows in a Laterally Heated Vertical Channel

Convection of a stratified magnetic fluid in a laterally heated vertical channel is investigated experimentally and theoretically. The dynamics of the behavior of convective rolls, their velocity and deformation, are investigated. It is shown that the complex inhomogeneous structure of the flow is attributed to the stratification of nanoparticles in the gravitational field. On the basis of a mathematical model of convection in the Boussinesq approximation, a large series of computational experiments are carried out for various parameters of the problem: the initial distribution of nanopartciles, the Boltzmann number, the Soret parameter, and the sedimentation length. A range of parameters is found in which the numerical and experimental results are qualitatively similar.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Navigating the maze: the impact of configurability in bioinformatics software

The bioinformatics software domain contains thousands of applications for automating tasks such as the pairwise alignment of DNA sequences, building and reasoning about metabolic models or simulating growth of an organism. Its end users range from sophisticated developers to those with little computational experience. In response to their needs, developers provide many options to customize the way their algorithms are tuned. Yet there is little or no automated help for the user in determining the consequences or impact of the options they choose. In this paper we describe our experience working with configurable bioinformatics tools. We find limited documentation and help for combining and selecting options along with variation in both functionality and performance. We also find previously undetected faults. We summarize our findings with a set of lessons learned, and present a roadmap for creating automated techniques to interact with bioinformatics software. We believe these will generalize to other types of scientific software.

McDevitt, Mikaela Cashman↗
DOE OSTI2019

DataFed

There is a need to easily and uniformly capture, access, enrich, organize, search, and collaborate on working scientific data sets across geographically distributed experiment, computation, and data analytics facilities. DataFed provides a set of services and applications enabling simple and uniform cross-facility scientific data management with federated (distributed) data repositories. This solution greatly reduces effort required by scientist to organize and/or move data between facilities/institutes, Reduces likelihood of misidentification and subsequent misuse of data, and improves scientific reproducibility through deep, domain-specific context and provenance capture.

Stansberry, DaleV.↗
DOE OSTI2023

PACE

Performance Analytics for Computational Experiments (PACE) is an end-to-end performance monitoring infrastructure to summarize performance data collected from Department of Energy’s (DOE) climate model experiments to derive insights and present them through a web portal. PACE automatically captures provenance/timing data from simulations run on DOE supercomputers.

Sreepathi, Sarat [Oak Ridge National Lab. (ORNL), ↗
DOE OSTI2023

Concordance

Dimension reduction techniques have long been an important topic in statistics, and active subspaces (AS) have received much attention this past decade in the computer experiments literature. The most common approach towards estimating the AS is to use Monte Carlo with numerical gradient evaluation. This software takes a new approach towards estimating the active subspace, in which Multivariate Adaptive Regression Splines (MARS) is used as a surrogate model, and relevant calculation are obtained analytically. Using a MARS surrogate has many advantages including improved scaling, better estimation of active subspaces in high dimensions and the ability to handle a large number of prior distributions in closed form. This software is also capable of conducting a so-called "concordance analysis", using a generalization of ASs which we refer to as "Co-Active" subspaces.

Rumsey, Kelin↗
DOE OSTI2025

Joint Contour Location

The joint contour location method is an active learning technique that identifies input configurations that return pre-specified values of multiple independent computer experiments simultaneously. This code works with both Gaussian Processes and Deep Gaussian Processes

Quinlan, KevinR [Lawrence Livermore National Labor↗
DOE OSTI2021

Subsurface Characterization and Machine Learning Predictions at Brady Hot Springs Results

Geothermal power plants typically show decreasing heat and power production rates over time. Mitigation strategies include optimizing the management of existing wells - increasing or decreasing the fluid flow rates across the wells - and drilling new wells at appropriate locations. The latter is expensive, time-consuming, and subject to many engineering constraints, but the former is a viable mechanism for periodic adjustment of the available fluid allocations. Data and supporting literature from a study describing a new approach combining reservoir modeling and machine learning to produce models that enable strategies for the mitigation of decreased heat and power production rates over time for geothermal power plants. The computational approach used enables translation of sets of potential flow rates for the active wells into reservoir-wide estimates of produced energy and discovery of optimal flow allocations among the studied sets. In our computational experiments, we utilize collections of simulations for a specific reservoir (which capture subsurface characterization and realize history matching) along with machine learning models that predict temperature and pressure timeseries for production wells. We evaluate this approach using an "open-source" reservoir we have constructed that captures many of the characteristics of Brady Hot Springs, a commercially operational geothermal field in Nevada, USA. Selected results from a reservoir model of Brady Hot Springs itself are presented to show successful application to an existing system. In both cases, energy predictions prove to be highly accurate: all observed prediction errors do not exceed 3.68% for temperatures and 4.75% for pressures. In a cumulative energy estimation, we observe prediction errors that are less than 4.04%. A typical reservoir simulation for Brady Hot Springs completes in approximately 4 hours, whereas our machine learning models yield accurate 20-year predictions for temperatures, pressures, and produced energy in 0.9 seconds. This paper aims to demonstrate how the models and techniques from our study can be applied to achieve rapid exploration of controlled parameters and optimization of other geothermal reservoirs. Includes a synthetic, yet realistic, model of a geothermal reservoir, referred to as open-source reservoir (OSR). OSR is a 10-well (4 injection wells and 6 production wells) system that resembles Brady Hot Springs (a commercially operational geothermal field in Nevada, USA) at a high level but has a number of sufficiently modified characteristics (which renders any possible similarity between specific characteristics like temperatures and pressures as purely random). We study OSR through CMG simulations with a wide range of flow allocation scenarios. Includes a dataset with 101 simulated scenarios that cover the period of time between 2020 and 2040 and a link to the published paper about this project, where we focus on the Machine Learning work for predicting OSR's energy production based on the simulation data, as well as a link to the GitHub repository where we have published the code we have developed (please refer to the repository's readme file to see instructions on how to run the code). Additional links are included to associated work led by the USGS to identify geologic factors associated with well productivity in geothermal fields. Below are the high-level steps for applying the same modeling + ML process to other geothermal reservoirs: 1. Develop a geologic model of the geothermal field. The location of faults, upflow zones, aquifers, etc. need to be accounted for as accurately as possible 2. The geologic model needs to be converted to a reservoir model that can be used in a reservoir simulator, such as, for instance, CMG STARS, TETRAD, or FALCON 3. Using native state modeling, the initial temperature and pressure distributions are evaluated, and they become the initial conditions for dynamic reservoir simulations 4....

15 GEOTHERMAL ENERGY↗
DOE OSTI2019

Stochastic Optimization for Grid Resilience. FY18 Final Technical Report

The optimal restoration problem lies at the foundation of the evaluation and improvement of resilience in power systems. In this report we present a scalable decomposition algorithm for solving this problem for realistic power systems. The algorithm has been developed in three major research threads, corresponding to the chapters in the present report. Chapter 1 studies mixed-integer programming (MIP) formulations for the requirement that each electrical island that appears after a recon guration must have at least one energized generator. We provide three alternative MIP formulations for this restriction, show their equivalence, and prove that two of them are stronger in terms of their linear programming relaxation than the formulation most commonly used in the power systems literature. Since the time to solve MIPs can vary signi cantly between equivalent formulations, we also present computational experiments on IEEE test systems for the Intentional Controlled Islanding (ICI) and the Black Start Allocation (BSA) problems. We observe that a polynomially separable, exponential in size, strong formulation yields the best performance for the BSA problem and exhibits a comparable performance to a linear in size, weak formulation for the ICI problem. Chapter 2 presents a methodology to generate mixed-integer linear approximations of the AC power ow equations governing lines, transformers (including tap regulators and phase shifters), shunt and series compensators, and consumption responsive to voltage. Our approximations are capable of capturing limitations for power grids under abnormal or uncommon operating conditions where common assumptions used in power ow relaxations may not hold. Particularly, the approximation captures overvoltages under almost no load, which is a major concern when energizing lines after a blackout. The method constructs piecewise linear approximations of the non-linear power ow equations by minimizing the squared approximation error over a subset of the feasible domain. We test the method using a realistic database for the Chilean system (1548 buses, 1114 lines, 564 transformers). The resulting approximations yield root mean square errors in the order of 0.05pu and are successfully applied to solve a transmission switching instance for the Chilean system. Chapter 3 presents our algorithm for optimal restoration. The algorithm works by partitioning the problem into a master problem and a slave problem. The master problem optimizes over energization sequences of generators, buses and branches, for the entire restoration horizon, while respecting the energization requiments studied in Chapter 1. The slave problem veri es that there exist power ow solutions supporting the energization sequences proposed by the master problem, adding cuts to the master if an infeasible sequence is detected.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Transportation Hub Infrastructure Expansion: Decision Support Under Uncertainty

The Athena project (www.athena-mobility.org) has worked to investigate the relationship between the Dallas-Fort Worth Airport (DFW) and the greater Dallas area in order to better understand and therefore better inform future decision-making regarding the critical infrastructure that influence mobility between the airport and the city. Through this work, infrastructure related to curbside pickup and drop-off, parking, public transit, and the road network congestion were identified as critical to the operation of the DFW transportation hub. The infrastructure analysis and expansion aspect of the Athena project is focused on the restructuring of the CTA curb as a hierarchical curb and the building or repurposing of parking infrastructure as the interplay between these two areas. Many sources of uncertainty exist that may impact future airport and transportation hub operations, such as passenger volume growth, population demographic changes over time, electric vehicle (EV) adoption rates, and autonomous vehicle (AV) adoption rates. Due to these sources of uncertainty, we have selected for our research a modeling framework that can capture various types of uncertainty and hedge against those uncertainties in the optimization process. We analyze road network and curb congestion, the rise of transportation networking companies, trends in parking usage, existing policies around this infrastructure, airport revenue streams, and other contributing factors to enable infrastructure decision making with less uncertainty. To accomplish this wholistic analysis, we have developed a novel multi-stage, multi-period stochastic optimization model which considers the airport's decisions from 2025-2045 under different possible future macro trajectories and day-to-day variations in operational conditions captured as "annual representation of operations" scenarios with respective probabilities. This model has also been designed to leverage the outputs of various efforts under the Athena project to create a combined decision framework for infrastructure decisions. These various efforts include the route optimization model, the ASPIRES simulation, the mode choice model, and the SUMO traffic simulation. Our computational experiments of this system at scale have resulted in a working version of our infrastructure model which enables the explicit representation and consideration of various sources of uncertainty in the decision process to enable robust, flexible decision-making. This model has been effectively run on NREL's HPC system, Eagle, with large numbers of stochastic scenarios and shows promise as a scalable tool for robust consideration of uncertainties in airport planning. We have tested our model using 30,240 operational circumstances in total, resulting in a problem with more 200 million variables. This model was solved in several different configurations, and a workflow to simulate the performance of the infrastructure model results was developed and deployed. In general, our results indicate that a combination of remote parking, remote curb infrastructure, and dynamic pricing can generate revenue, reduce emissions, accommodate emerging technologies such as AVs and EVs, and manage airport passenger growth over time. We note the success of the proposed strategy depends on the data collection and forecasting abilities of DFW. We have also seen that the AV adoption by TNCs might necessitate larger amounts of remote curb. The results of this work inform strategies for airport infrastructure decision making, as well as demonstrate the value of an adaptable model, but also indicate that there are avenues remaining where further research would be of value.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)

The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.

59 BASIC BIOLOGICAL SCIENCES↗