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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 433 records · Page 24

Energy Cost Estimate Tool v2.0: Methodology and Usage

Information about home energy costs is essential for appraisers, lenders, and buyers, but reliable data are often unavailable in real estate transactions. To fill this gap, the National Laboratory of the Rockies developed the Energy Cost Estimate (ECE) tool. The tool provides flexible, data-driven estimates of annual household energy use and costs across the contiguous United States, using only a small number of inputs typically found in mortgage appraisals. This report presents the methodology behind version 2.0 of the ECE tool, demonstrates how users can generate estimates through its interface, and discusses its applications and limitations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

BENCH-SCALE DEVELOPMENT OF A TRANSFORMATIVE MEMBRANE PROCESS FOR PRE-COMBUSTION CO 2 CAPTURE

This final technical report describes work conducted by Membrane Technology and Research, Inc. (MTR) for the Department of Energy, National Energy Technology Laboratory (DOE NETL) on development of the second generation (Gen-2) Proteus™ membrane modules and a pre-combustion membrane process for carbon dioxide (CO 2 ) capture from an Integrated Gasification Combined Cycle (IGCC) plant for power generation (award number DE-FE0031632). The work was conducted from October 1, 2018 through March 30, 2022. The overall goal of this project was to bring a Gen-2 version of the H2-selective Proteus membrane to bench-scale module (component) testing with real syngas. MTR was assisted in this project by Susteon, a technology development company with extensive experience in gasification processes, and the University of North Dakota Energy & Environmental Research Center (EERC), who provided the host site for the slipstream field testing. This report details the work conducted to optimize the Gen-2 Proteus membrane and develop modules capable of operation at 200°C; demonstrate membrane module performance processing coal-derived syngas during a field test at EERC; and optimize integration of a dual-membrane process into an IGCC with carbon capture. Work for this project included membrane optimization and scale-up, module component screening and fabrication of high-temperature lab- and bench-scale modules, design and fabrication of a bench-scale field test membrane skid, operation of the field test skid processing coal-derived syngas at EERC, and a detailed techno-economic analysis (TEA) of the MTR dual-membrane process for IGCC power plant pre-combustion CO 2 capture. This project validated recent membrane technology advancements, mitigates risk in future scale-up activities, and moved the membrane pre-combustion capture technology from TRL-4 to TRL-5. Key results for each major task are discussed in the report.

10 SYNTHETIC FUELS↗

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗

Strym: A Python Package for Real-time CAN Data Logging, Analysis and Visualization to Work with USB-CAN Interface

In this report, we describe a data analysis tool developed for decoding and analyzing vehicle data obtained from a passenger vehicle’s onboard controller area network (CAN) bus. The tool developed in this paper provides a timeseries framework to perform domain-specific analysis at scale when interpreting data from a vehicle or a collection of vehicles in light of how to design intelligent vehicle applications. The tool, called Strym, exploits the CAN bus mechanism of modern vehicles to capture data using commercially available CAN-to-USB hardware Comma.ai Panda devices, managed through open-source software Libpanda. Strym permits the decoding of vendor-specific CAN messages in a vehicle-agnostic manner. Through this, a researcher can characterize data throughput, assess data quality, and perform analyses. Such analyses are useful in a number of research such as studying human driving behavior in mixed-autonomy, new driver models, rare-event detection, traffic flow estimation, and custom control of vehicles.

Performance evaluation, Smart cities, Intelligent ↗

Integrating Flow Imaging Analysis and Single-Particle ICP-TOFMS for Comprehensive Micro- and Nanoplastic Characterization

Flow imaging analysis (FIA), provides composition-agnostic morphological characterization. These measurements of particle size and shape are valuable to mass-based analysis, such as single particle inductively coupled plasma time-of-flight mass spectrometry (sp-ICP-TOFMS), which provides quantitative data on elements within particles. Using these two methods together enables informed use of geometric assumptions required by sp-ICP-TOFMS, as particle mass is typically converted to a particle diameter using assumed-spherical geometry. To validate this concept, parallel measurements to determine particle diameters were performed by FIA and sp-ICP-TOFMS on four particle suspensions: 300 nm polystyrene Eu-doped nanoparticles, 1 μm Fe-rich beads, 3 μm four element calibration polystyrene beads and 5 μm polystyrene beads. The Fe-particles obtained the highest percent difference from the manufacturer’s nominal diameter, as the mean diameter obtained by FIA was overestimated by 21% and sp-ICP-TOFMS underestimated the mean diameter by 20.7%. Two types of particles were selected to test the effect of varying the particle number concentrations (PNC) on sizing accuracy, and both methods accurately sized each particle population at the PNC expected. Single particle analysis of carbon has continued to be a popular research topic, with direct applications to environmental pollutants in terms of nano- and micro- plastics. Real-world plastic particles were studied, and FIA’s measured circularity values demonstrated that the particles deviated from spherical geometries, therefore sp-ICP-TOFMS data should be interpreted as mass-based rather than size-based. Combining these techniques enables improved interpretation of particle populations and evaluation of particle sizes.

Szakas, Sarah [ORNL] (ORCID:0000000241332197)↗

FLAMES─Fast, Low-Storage, Accurate, and Memory-Efficient Adaptive Sampling─Approach to Resolve Spatially Dependent Dynamics of Molecular Liquids

Many critical phenomena in soft matter occur at large length scales, necessitating the resolution of their structure and dynamics at low wavenumbers. However, resolving wavenumber-dependent dynamics computationally via molecular dynamics simulations presents significant challenges, as these phenomena span several orders of magnitude in both time and length scales, resulting in high computational costs and memory demands. Here, this work highlights the computational and memory challenges associated with analyzing molecular trajectories in reciprocal space and demonstrates a method to address them. We introduce FLAMESFast, Low-storage, Accurate, and Memory-Efficient adaptive Sampling, which is a direct method for calculation of structure factors, allowing us to select only the required number of wavevectors for binning. We also use wavenumber-dependent time steps to extract dynamics. Our FLAMES approach effectively mitigates computational and memory/storage bottlenecks. We demonstrate the method using simulations of a model system, liquid octane, at various temperatures. Comparisons with experimental data and real space computation show that the FLAMES technique achieves high accuracy in resolving temperature- and spatially dependent dynamics while being significantly more computationally efficient and requiring less memory and storage than methods based on a uniform wavevector grid and fixed temporal spacing.

Chen, Guang [Argonne National Laboratory (ANL), Ar↗

𝜂 and 𝜂′ Production in 𝐽/𝜓 Radiative Decays from Quantum Chromodynamics

We present a first principles calculation within quantum chromodynamics (QCD) of the radiative decays of the 𝐽/𝜓 into the light pseudoscalar mesons 𝜂 and 𝜂′. Within a lattice computation we obtain the transition form factors as a function of photon virtuality from the timelike region, accessible experimentally via the “Dalitz” decay 𝐽/𝜓 →𝑒 + ⁢𝑒 − ⁢𝜂 (′) , through to the real photon point corresponding to 𝐽/𝜓 →𝛾⁢𝜂 (′) . This is the first calculation in lattice QCD with two (heavier than physical) degenerate flavors of light quark and a heavier strange quark, in which the 𝜂′ appears as the first excited state with pseudoscalar isoscalar quantum numbers. We access it reliably by using variationally optimized operators , the use of which also improves the purity of the 𝐽/𝜓 and 𝜂 signals, reducing systematic uncertainties. High quality results at a large number of kinematic points are obtained in a typically noisy disconnected process by using a novel correlator averaging procedure. Our results show the expected enhanced production of the 𝜂′ over the 𝜂 in this process, and suggest that the demonstrated lattice technology is suitable for future calculations considering processes in which light meson resonances are produced.

form factors↗

HighDimMixedModels.jl: Robust high-dimensional mixed-effects models across omics data

High-dimensional mixed-effects models are an increasingly important form of regression in which the number of covariates rivals or exceeds the number of samples, which are collected in groups or clusters. The penalized likelihood approach to fitting these models relies on a coordinate descent algorithm that lacks guarantees of convergence to a global optimum. Here, we empirically study the behavior of this algorithm on simulated and real examples of three types of data that are common in modern biology: transcriptome, genome-wide association, and microbiome data. Our simulations provide new insights into the algorithm’s behavior in these settings, and, comparing the performance of two popular penalties, we demonstrate that the smoothly clipped absolute deviation (SCAD) penalty consistently outperforms the least absolute shrinkage and selection operator (LASSO) penalty in terms of both variable selection and estimation accuracy across omics data. To empower researchers in biology and other fields to fit models with the SCAD penalty, we implement the algorithm in a Julia package, HighDimMixedModels.jl .

Gorstein, Evan↗

GT Flex: A Coordinated Multi-Building Pilot Study

Buildings are a significant and untapped resource for providing utility electric grid services. Recent studies have estimated that buildings could reduce the peak demand on the electric grid in the U.S. by almost 25% through effective combinations of energy efficiency (EE) measures and load flexibility strategies (Langevin et al. 2021). The U.S. Department of Energy (DOE) has established a goal to triple energy efficiency and demand flexibility in both residential and commercial sections by 2030 compared to 2020 levels (Satchwell et al. 2021). Such findings place buildings alongside electric vehicles, photovoltaics, electric batteries, and other distributed energy resources (DERs) as primary technologies needed for supporting high renewable energy generation grids. Coordinating and optimizing multiple buildings and other DERs is more beneficial and valuable when compared with individual buildings and DERs operating as siloed resources, uncoordinated with others (Olgyay et al. 2020). A pilot study at the Georgia Institute of Technology (GIT) was conducted to evaluate value propositions of a multi-building scale project seeking carbon reduction, energy efficiency and grid-interactive capabilities, by demonstrating the means by which stakeholders can determine the technical and financial merits of grid-interactivity and energy efficiency technologies coordinated across multiple assets. The study focused on analyzing technical feasibility of deploying thermal load flexibility strategies at the multi-building scale, coordinated to not exceed existing infrastructure constraints at the pilot site. Results show that campus can provide 3-3.5 MW of potential load shed over a 4-hour event window through coordinated dispatch of thermal cooling load flexibility without exceeding existing infrastructure capacities. Under future high renewable scenarios, this thermal flexibility resource is also valuable when coordinated to reduce curtailment of intermittent renewables. Economic analyses were performed to effectively communicate various value propositions of grid-interactive and efficient building (GEB) thermal flexibility strategies. Load flexibility presents a financial value proposition to the campus today. By conducting rationalized, coordinated dispatch in response to real time price (RTP) fluctuations, the campus can benefit materially from daily price arbitrage. The RTP signal acts as an aggregating mechanism between the utility and customer to call on demand flexibility resources, with a large portion of the benefit deriving from a relatively small number of days. Realizing and maximizing this benefit with thermal load flexibility requires careful attention to the timing of pricing signals and parameterization of dispatch to overcome efficiency penalties. Grid value and signals are expected to evolve over time, and thermal load flexibility shows potential to adapt dispatch logic to support intermittent renewable generation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

Reverse-mode differentiation in arbitrary tensor network format: with application to supervised learning.

This paper describes an efficient reverse-mode differentiation algorithm for contraction operations of tensor networks that may have arbitrary and unconventional network topologies. The approach leverages the tensor contraction tree of Evenbly and Pfeifer (2014), which provides an instruction set for the contraction sequence of a network. We show that this tree can be efficiently leveraged for differentiation of a full tensor network contraction using a recursive scheme that exploits (1) the bilinear property of contraction and (2) the property that trees have single path from root to leaves. While differentiation of tensor-tensor contraction is already possible in most automatic differentiation packages, we show that exploiting these two additional properties in the specific context of contraction sequences can improve efficiency. Following a description of the algorithm and computational complexity analysis, we investigate its utility for gradient-based supervised learning for low-rank function recovery and for fitting real-world unstructured datasets. We demonstrate improved performance over alternating least-squares optimization approaches and the capability to handle heterogeneous and arbitrary tensor network formats. When compared to alternating minimization algorithms, we find that the gradient-based approach requires a smaller oversampling ratio (number of samples compared to number model parameters) for recovery. This increased efficiency extends to fitting unstructured data of varying dimensionality and when employing a variety of tensor network formats. Here, we show improved learning using the hierarchical Tucker method over the tensor-train in high-dimensional settings on a number of benchmark problems.

97 MATHEMATICS AND COMPUTING↗

The quantum p -spin glass model: a user manual for holographers

We study a large-N bosonic quantum mechanical sigma-model with a spherical target space subject to disordered interactions, more colloquially known as the p-spin spherical model. Replica symmetry is broken at low temperatures and for sufficiently weak quantum fluctuations, which drives the system into a spin glass (SG) phase. The first half of this paper is dedicated to a discussion of this model's thermodynamics, with particular emphasis on the marginally stable SG. This phase exhibits an emergent conformal symmetry in the strong coupling regime, which dictates its thermodynamic properties. It is associated with an extensive number of nearby states in the free energy landscape. We discuss in detail an elegant approximate solution to the SG equations, which interpolates between the conformal regime and an ultraviolet-complete short distance solution. In the second half of this paper we explore the real-time dynamics of the model and uncover quantum chaos as measured by out-of-time-order four-point functions, both numerically and analytically. We find exponential Lyapunov growth, which intricately depends on the model's couplings and becomes strongest in the quantum critical regime. We emphasize that the SG phase also exhibits quantum chaos, albeit with parametrically smaller Lyapunov exponent than in the replica symmetric phase. An analytical calculation in the marginal SG phase suggests that this Lyapunov exponent vanishes in a particular infinite coupling limit. Finally, we comment on the potential meaning of these observations from the perspective of holography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗

BETO 2021 Peer Review - Biomethanation to Upgrade Biogas to Pipeline Grade Methane WBS 5.1.3.102

We are developing, innovating and de-risking a biomethanation process capable of megawatt-scale deployment that upgrades biogas waste streams to produce pipeline quality renewable natural gas (RNG). Biomethanation is a two-step process using a methanogenic microorganism to convert renewable hydrogen (H2) and waste carbon dioxide (CO2) to renewable methane (CH4) - the primary component in natural gas. Using biogenic CO2 from biogas sources like dairies, wastewater treatment plants, and landfills allows production of this drop-in direct replacement fuel to participate in the growing number of carbon markets; like California's Low Carbon Fuel Standard and the Federal Renewable Fuel Standard. The end-of-project goal is to demonstrate pipeline quality RNG production (> 95% CH4, < 4% H2, <1% CO2, < 0.2% O2 and < 4 parts per million hydrogen sulfide) using real biogas feedstocks. We will accomplish this goal by designing and building a pressurized (18 bar) mobile lab-scale (20L) bioreactor research platform, including integrated electrolyzer system, based on lessons learned from operating the 700L pilot system from Southern California Gas Company. In collaboration with Electrochaea, natural gas utilities and Argonne National lab, will provide the data to establish a preliminary range of carbon intensity to help accelerate the deployment of utility-scale H2 production and qualify the biomethanation pathway process for RNG production.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A framework for characterizing the ambient conditions experienced by light duty vehicles in the United States

The relationship between ambient conditions and light-duty vehicle energy consumption has been widely researched. Relatively little effort, however, has been dedicated to understanding representative ambient conditions a light-duty vehicle may experience. As such, the framework introduced in this article provides a means of quantifying ambient conditions specific to light-duty vehicle operation by incorporating both when and where vehicles are driven. The analysis presented expands the literature beyond solely focusing on temperature; distributions for humidity, solar irradiance, and air density are also included. A procedure is presented that calculates the ambient condition distributions for each metric by relating open-source data sets describing representative vehicle utilization and representative ambient conditions. While this study explores ambient conditions related to light-duty vehicle utilization, the framework may also be applied to separate vocations. Finally, the article concludes with an example use case of the ambient condition weighting process. A binning methodology is introduced that facilitates insight into vehicle energy consumption in response to ambient conditions at the national and local levels while minimizing the number of tests or simulations required.

33 ADVANCED PROPULSION SYSTEMS↗

Vortex dynamics induced by scanning SQUID susceptometry

In this work, we measured the local magnetic response of a niobium thin film by applying a millitesla-scale AC magnetic field using a micron-scale field coil and detecting the response with a micron-scale pickup loop in a scanning superconducting quantum interference device (SQUID) susceptometry measurement. Near the film's critical temperature, we observed a steplike nonlinear and dissipative magnetic response due to the dynamics of a small number of vortex-antivortex pairs induced in the film by the local applied AC field. We modeled the dynamics of the measurement using a combined two-dimensional London-Maxwell and time-dependent Ginzburg-Landau approach, allowing us to construct a detailed real-space picture of the vortex motion causing the observed dissipative response. This work pushes scanning SQUID susceptometry of two-dimensional superconductors beyond the regime of linear response and lays the foundation for microscopic studies of vortex dynamics and pinning in superconducting devices and more exotic materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Extracting Resilience Metrics From Distribution Utility Data Using Outage and Restore Process Statistics

Resilience curves track the accumulation and restoration of outages during an event on an electric distribution grid. We show that a resilience curve generated from utility data can always be decomposed into an outage process and a restore process and that these processes generally overlap in time. We use many events in real utility data to characterize the statistics of these processes, and derive formulas based on these statistics for resilience metrics such as restore duration, customer hours not served, and outage and restore rates. The formulas express the mean value of these metrics as a function of the number of outages in the event. We also give a formula for the variability of restore duration, which allows us to predict a maximum restore duration with 95% confidence. Overall, we give a simple and general way to decompose resilience curves into outage and restore processes and then show how to use these processes to extract resilience metrics from standard distribution system data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Quantification and prediction of error in MIMO tests

Dynamic testing of systems is most realistic of real-world conditions when multiple input and multiple output (MIMO) techniques are used. To replicate measured environmental conditions, a series of desired outputs (responses) on the system must be realized by inverting the frequency response functions (FRF) matrix for input estimation. System identification is dependent on the number of inputs and outputs, which affect the type of solutions. In input estimation, the auto spectra of the determined inputs are affected by both the auto spectra and cross spectra of the desired outputs. This research evaluates errors and investigates two sources in an experimental setting. The first significant error source is test-to-test variability in FRFs from system identification tests, quantified by magnitude variability from long-duration tests. The second significant error source is the realization of time histories from frequency domain inputs. The spectral content of the realized random process deviates from the desired content and is also quantified. The structure is a linear three-story frame fixed at the base; two inputs are provided uniaxially with the use of suspended electrodynamic shakers. The proposed model for error sources was found to be effective in predicting errors in a SISO (single-input single-output) and a square (2-input 2-output) MIMO test.

Yousef, Odey↗