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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Risk-based area of review estimation in overpressured reservoirs to support injection well storage facility permit requirements for CO 2 storage projects

This paper by the Energy & Environmental Research Center presents a workflow and modeling approach for delineating a risk-based area of review (AOR) to support a U.S. Environmental Protection Agency (EPA) Class VI permit for a carbon dioxide (CO 2 ) storage project. The approach combines semianalytical solutions for estimating formation fluid leakage through a hypothetical leaky wellbore with the results of numerical reservoir simulations to define the AOR. The modeling utilizes 1) semianalytical solutions from the peer-reviewed literature for formation fluid leakage through abandoned wellbores by Raven (1990) and Avci (1994), 2) a FORTRAN model compiled and described in Cihan et al. (2011, 2012) called ASLMA (Analytical Solution for Leakage in Multilayered Aquifers), and 3) a computational framework for estimating a risk-based AOR first proposed by Oldenburg et al. (2014, 2016). Therefore, the approach builds upon well-established research and underlying hydrogeological principles that have been upheld for nearly three decades. Moreover, the ASLMA model has been broadly applied to an array of storage projects. The work presented herein extends these earlier works using a custom wrapper written in the software environment, R (R Core Team, 2020), which was developed to perform multiple runs of the ASLMA model using given ranges for one or more input parameters. In addition, the current work simulates the pressure buildup within the storage reservoir in response to CO 2 injection using a compositional simulator to better accommodate the temporospatial evolution of pressure buildup within the storage reservoir that is more accurately modeled using a heterogeneous geologic model and a compositional simulator that accounts for the multiphase interactions. The workflow is demonstrated using a case study for a 180,000-metric-ton-per-year storage project located in the PCOR (Plains CO 2 Reduction) Partnership region. For the storage project evaluated here, under the scenario where the leaky wellbore is open to a saline aquifer (thief zone) between the overlying seal (cap rock) and the underground sources of drinking water (USDW), the risk-based AOR essentially collapses to the areal extent of the CO 2 plume in the storage reservoir because the pressure buildup in the storage reservoir beyond the CO 2 plume is insufficient to drive formation fluids up a hypothetical leaky wellbore into the USDW. However, even under the conservative assumption that the leaky wellbore is not open to a thief zone, beyond the areal extent of the CO 2 plume, the incremental leakage is less than 400 m 3 over 20 years, which represents ~0.0001% or less of the total volume of water contained within the USDW rock volume. As discussed in the text, the threshold criterion for defining the risk-based AOR is site-specific and should be informed by the results of the sensitivity analysis and available site characterization data. The approach outlined in this paper is designed to be protective of USDWs and, therefore, comply with the Safe Drinking Water Act requirements and provisions for the U.S. EPA Class VI Underground Injection Control (UIC) Program (Class VI Rule) and North Dakota Administrative Code Chapter 43-05-01.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Incorporating the Role(s) of Human Actors in Complex System Design for Safety and Security

Traditional systems engineering demonstrates the importance of customer needs in scoping and defining design requirements; yet, in practice, other human stakeholders are often absent from early lifecycle phases. Human factors are often omitted in practice when evaluating and down-selecting design options due to constraints such as time, money, access to user populations, or difficulty in proving system robustness through the inclusion of human behaviors. Advances in systems engineering increasingly include non-technical influences into the design, deployment, operations, and maintenance of interacting components to achieve common performance objectives. Furthermore, such advances highlight the need to better account for the various roles of human actors to achieve desired performance outcomes in complex systems. Many of these efforts seek to infuse lessons and concepts from human factors (enhanced decision-making through Crew Resource Management), systems safety (Rasmussen's “drift toward danger”) and organization science (Giddens' recurrent human acts leading to emergent behaviors) into systems engineering to better understand how socio-technical interactions impact emergent system performance. Safety and security are examples of complex system performance outcomes that are directly impacted by varying roles of human actors. Using security performance of high consequence facilities as a representative use case, this article will outline the System Context Lenses to understand how to include various roles of human actors into systems engineering design. Several exemplar applications of this organizing lenses will be summarized and used to highlight more generalized insights for the broader systems engineering community.

42 ENGINEERING↗
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
DOE OSTI2021

Standards development for modules in high temperature micro-environments

Photovoltaic (PV) module qualification standards, IEC 61215 and IEC 61730, were designed to apply to “general open-air climates” and IEC 61730 specifically indicated applicability of ambient air temperature of 40°C. Additionally, these standards provided allowances for so-called “open rack mounted PV modules” without a clear definition of “open-rack.” These implied restrictions and allowances meant that hotter climates or thermally restrictive installation methods may not be covered by these often customer-mandated certification standards. This is particularly salient for the significant growth regions of the Middle East and India that would be expected to operate at significantly higher temperatures. The applicability of these documents raised issues over the definition of “open rack” and the fact that the geographic location is just as important as the mounting configuration in assessing the impact of the micro-environment of a PV module. This work summarizes the scientific background for IEC Technical Specification 63126:2020 ED1, titled “Guidelines for qualifying PV modules components and materials for operation at high temperatures.” This standard was recently published by the IEC and is the first step in a systematic effort to rework these standards to address the question of temperature more directly. Instead of specifying a mounting condition, we specify different suites of tests suitable for a system (PV module, mounting style, and location) defined by the 98th percentile cell temperature. With a defined temperature regime to work from, this allowed us to use existing literature research combined with additional modeling work to determine, which tests would need to be modified. This resulted in suggested changes to material thermal indices, thermal cycling temperatures, hot spot testing, ultraviolet testing, and bypass diode testing among other tests and characteristics described in this study.

14 SOLAR ENERGY↗
DOE OSTI2020

Plant science decadal vision 2020–2030: Reimagining the potential of plants for a healthy and sustainable future

Abstract Plants, and the biological systems around them, are key to the future health of the planet and its inhabitants. The Plant Science Decadal Vision 2020–2030 frames our ability to perform vital and far‐reaching research in plant systems sciences, essential to how we value participants and apply emerging technologies. We outline a comprehensive vision for addressing some of our most pressing global problems through discovery, practical applications, and education. The Decadal Vision was developed by the participants at the Plant Summit 2019, a community event organized by the Plant Science Research Network. The Decadal Vision describes a holistic vision for the next decade of plant science that blends recommendations for research, people, and technology. Going beyond discoveries and applications, we, the plant science community, must implement bold, innovative changes to research cultures and training paradigms in this era of automation, virtualization, and the looming shadow of climate change. Our vision and hopes for the next decade are encapsulated in the phrase reimagining the potential of plants for a healthy and sustainable future. The Decadal Vision recognizes the vital intersection of human and scientific elements and demands an integrated implementation of strategies for research (Goals 1–4), people (Goals 5 and 6), and technology (Goals 7 and 8). This report is intended to help inspire and guide the research community, scientific societies, federal funding agencies, private philanthropies, corporations, educators, entrepreneurs, and early career researchers over the next 10 years. The research encompass experimental and computational approaches to understanding and predicting ecosystem behavior; novel production systems for food, feed, and fiber with greater crop diversity, efficiency, productivity, and resilience that improve ecosystem health; approaches to realize the potential for advances in nutrition, discovery and engineering of plant‐based medicines, and "green infrastructure." Launching the Transparent Plant will use experimental and computational approaches to break down the phytobiome into a "parts store" that supports tinkering and supports query, prediction, and rapid‐response problem solving. Equity, diversity, and inclusion are indispensable cornerstones of realizing our vision. We make recommendations around funding and systems that support customized professional development. Plant systems are frequently taken for granted therefore we make recommendations to improve plant awareness and community science programs to increase understanding of scientific research. We prioritize emerging technologies, focusing on non‐invasive imaging, sensors, and plug‐and‐play portable lab technologies, coupled with enabling computational advances. Plant systems science will benefit from data management and future advances in automation, machine learning, natural language processing, and artificial intelligence‐assisted data integration, pattern identification, and decision making. Implementation of this vision will transform plant systems science and ripple outwards through society and across the globe. Beyond deepening our biological understanding, we envision entirely new applications. We further anticipate a wave of diversification of plant systems practitioners while stimulating community engagement, underpinning increasing entrepreneurship. This surge of engagement and knowledge will help satisfy and stoke people's natural curiosity about the future, and their desire to prepare for it, as they seek fuller information about food, health, climate and ecological systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Development of transparent, particle‐loaded photoresins for volumetric additive manufacturing of silica glass

Abstract Additive manufacturing of glass aims to change the paradigm of glass manufacturing by allowing for improved customization coupled with lower energy and post‐processing needs. Fabrication of glass via volumetric additive manufacturing (VAM) involves printing in a silica‐loaded photopolymer resin with subsequent thermal processing and adds additional advantages by allowing for rapid printing of parts with smooth surfaces and no supports. Previous work in glass VAM has demonstrated fabrication of optical quality microoptics with overall dimensions on the scale of tens of cubic millimeters. For applications requiring glass printed on the scale of cubic centimeters the rheology, scattering, and green part strength must be controlled via resin formulation. Here, we present insight into a novel glass photopolymer resin suitable for VAM and in the effect of tuning formulation on the ability to produce dense glass parts with volumes on the scale of cubic centimeters.

Myers, Luke A.↗
DOE OSTI2023

Shear and combustion characterization of printable ammonium perchlorate composite propellant formulations

Seven formulations of ammonium perchlorate composite propellant (APCP) are developed and their properties relevant for successful additive manufacture are characterized. Extrusion in a custom-built 3D printing system and spindle viscometry are used to collect viscosity measurements of curing primary and non-curing secondary versions of the formulations. The formulations that behave similarly to a Bingham plastic, with apparent viscosities between 4 and 8 thousand Pa*s at 30 minutes post-mix, are determined to be most suitable for printing applications. Measurements of one material show a yield stress of 1 kPa. Ambient pressure burn rates of 2.0–2.9 mm/s were measured for the compositions tested. All measured burn rates were comparable to the lower end of typical burn rates for APCP. In conclusion, the results of the characterization demonstrate a propellant suitable for use in a 3D printing system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structural characterization and computational analysis of PDZ domains in Monosiga brevicollis

Abstract Identification of the molecular networks that facilitated the evolution of multicellular animals from their unicellular ancestors is a fundamental problem in evolutionary cellular biology. Choanoflagellates are recognized as the closest extant nonmetazoan ancestors to animals. These unicellular eukaryotes can adopt a multicellular‐like “rosette” state. Therefore, they are compelling models for the study of early multicellularity. Comparative studies revealed that a number of putative human orthologs are present in choanoflagellate genomes, suggesting that a subset of these genes were necessary for the emergence of multicellularity. However, previous work is largely based on sequence alignments alone, which does not confirm structural nor functional similarity. Here, we focus on the PDZ domain, a peptide‐binding domain which plays critical roles in myriad cellular signaling networks and which underwent a gene family expansion in metazoan lineages. Using a customized sequence similarity search algorithm, we identified 178 PDZ domains in the Monosiga brevicollis proteome. This includes 11 previously unidentified sequences, which we analyzed using Rosetta and homology modeling. To assess conservation of protein structure, we solved high‐resolution crystal structures of representative M. brevicollis PDZ domains that are homologous to human Dlg1 PDZ2, Dlg1 PDZ3, GIPC, and SHANK1 PDZ domains. To assess functional conservation, we calculated binding affinities for mbGIPC, mbSHANK1, mbSNX27, and mbDLG‐3 PDZ domains from M. brevicollis . Overall, we find that peptide selectivity is generally conserved between these two disparate organisms, with one possible exception, mbDLG‐3. Overall, our results provide novel insight into signaling pathways in a choanoflagellate model of primitive multicellularity.

Gao, Melody↗
DOE OSTI2023

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Tailoring a 3D Covalent Organic Framework Toward Facile Functionalization

Three-dimensional covalent organic frameworks (3D COFs) are notably crystalline and stable, but their architectures and monomer structures make them difficult to functionalize. Here, a new strategy is presented to render COF-300 and other imine-linked frameworks amenable to facile functionalization in the last step of synthesis. By reducing the imine linkages to secondary amines and appending them with acetyl halide groups, the linkages are converted to electrophiles that can be readily reacted with nucleophilic guests. This route yields eight new COF-300 derivatives, bearing chloroacetyl, bromoacetyl, azide, cyano, amino, hydroxyl, methoxy, or thiomethyl groups appended to the inter-monomer linkages. The new materials are characterized through solid-state NMR, infrared spectroscopy, and powder X-ray diffraction, among other techniques, finding that the reported linkage transformations proceed to complete conversion while retaining the crystallinity of the materials. Microcrystal electron diffraction (microED) data are used to solve the evacuated structure of the amine-linked framework COF-300-AR for the first time, providing conclusive evidence of this framework's guest-induced phase change, along with the structure of the new framework COF-300-NH 2 . Finally, COF-300-NH 2 is shown to have significantly improved adsorption capacity for CO 2 and perfluoroalkyl substances (PFAS), highlighting the benefits of this synthetic strategy for the generation of customized adsorbents.

COF-300↗
DOE OSTI2023

Designing Low Tortuosity Electrodes through Pattern Optimization for Fast-Charging

The development of fast-charging technologies is crucial for expediting the progress and promotion of electric vehicles. In addition to innovative material exploration, reduction in the tortuosity of electrodes is a favored strategy to enhance the fast-charging capability of lithium-ion batteries by optimizing the ion-transfer kinetics. To realize the industrialization of low-tortuosity electrodes, a facile, cost-effective, highly controlled, and high-output continuous additive manufacturing roll-to-roll screen printing technology is proposed to render customized vertical channels within electrodes. Extremely precise vertical channels are fabricated by applying the as-developed inks, using LiNi 0.6 Mn 0.2 Co 0.2 O 2 as the cathode material. Additionally, the relationship between the electrochemical properties and architecture of the channels, including the pattern, channel diameter, and edge distance between channels, is revealed. The optimized screen-printed electrode exhibited a seven-fold higher charge capacity (72 mAh g -1 ) at a current rate of 6 C and superior stability compared with that of the conventional bar-coated electrode (10 mAh g -1 , 6 C) at a mass loading of 10 mg cm -2 . Finally, this roll-to-roll additive manufacturing can potentially be applied to various active materials printing to reduce electrode tortuosity and enable fast charging in battery manufacturing.

42 ENGINEERING↗
DOE OSTI2022

Atomic-Scale Modulation of Synthetic Magnetic Order in Oxide Superlattices

We report atomic-scale precision control of magnetic interactions facilitates a synthetic spin order useful for spintronics, including advanced memory and quantum logic devices. Conventional modulation of synthetic spin order has been limited to metallic heterostructures that exploit Ruderman–Kittel–Kasuya–Yosida interaction through a nonmagnetic metallic spacer; however, they face issues arising from Joule heating and/or electric breakdown. The practical realization and observation of a synthetic spin order across a nonmagnetic insulating spacer will lead to the development of spin-related devices with a completely different concept. Herein, the atomic-scale modulation of the synthetic spiral spin order in oxide superlattices composed of ferromagnetic metal and nonmagnetic insulator layers is reported. The atomically controlled superlattice exhibits an oscillatory magnetic behavior, representing the existence of a spiral spin structure. Depth-sensitive polarized neutron reflectometry evidences modulated spiral spin structures as a function of the nonmagnetic insulator layer thickness. Atomic-scale customization of the spin state can move the field one step further to actual spintronic applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Jay : A software framework for prototyping and evaluating offloading applications in hybrid edge clouds

Abstract We present Jay , a software framework for offloading applications in hybrid edge clouds. Jay provides an API, services, and tools that enable mobile application developers to implement, instrument, and evaluate offloading applications using configurable cloud topologies, offloading strategies, and job types. We start by presenting Jay 's job model and the concrete architecture of the framework. We then present the programming API with several examples of customization. Then, we turn to the description of the internal implementation of Jay instances and their components. Finally, we describe the Jay Workbench, a tool that allows the setup, execution, and reproduction of experiments with networks of hosts with different resource capabilities organized with specific topologies. The complete source code for the framework and workbench is provided in a GitHub repository.

Silva, Joaquim↗
DOE OSTI2022

Direct Ink Writing of 3D Zn Structures as High‐Capacity Anodes for Rechargeable Alkaline Batteries

The relationship between structure and performance in alkaline Zn batteries is undeniable, where anode utilization, dendrite formation, shape change, and passivation issues are all addressable through anode morphology. While tailoring 3D hosts can improve the electrode performance, these practices are inherently limited by scaffolds that increase the mass or volume. Herein, a direct write strategy for producing template‐free metallic 3D Zn electrode architectures is discussed. Concentrated inks are customized to build designs with low electrical resistivity (5 × 10 −4 Ω cm), submillimeter sizes (200 μm filaments), and high mechanical stability (Young's modulus of 0.1–0.5 GPa at relative densities of 0.28–0.46). A printed Zn lattice anode versus NiOOH cathode with an alkaline polymer gel electrolyte is then demonstrated. This Zn||NiOOH cell operates for over 650 cycles at high rates of 25 mA cm −2 with an average areal capacity of 11.89 mAh cm −2 , a cumulative capacity of 7.8 Ah cm −2 , and a volumetric capacity of 23.78 mAh cm −3 . A thicker Zn anode achieves an ultrahigh areal capacity of 85.45 mAh cm −2 and a volumetric capacity of 81.45 mAh cm −3 without significant microstructural changes after 50 cycles.

25 ENERGY STORAGE↗
DOE OSTI2020

Staying cool: The development of India's pioneering energy efficiency policy for chillers

Abstract Chillers are the key energy‐consuming piece of equipment in most large space cooling systems. They can account for more than 40% of total energy consumption in any typical commercial building and in specific industrial building installations depending on the product and process. With climate change driving rapidly rising demand for commercial and industrial cooling, especially in emerging economies, energy efficiency policies for chillers are crucial to moderate future electricity demand and thereby minimize greenhouse gas emissions. However, most developing and emerging economies lack energy efficiency policies for this significant and growing cooling equipment sector. India recently announced new energy efficiency policies for chillers, projected to avoid 28 TWh of electricity consumption and 23 million tons of CO 2 emissions cumulatively through 2030. This article presents a case study of the unique challenges and solutions required to design a new energy efficiency policy for chillers in India. First, the energy consumed in chiller systems is sensitive to building occupancy, load changes, seasonal variations, operation and maintenance, and climatic conditions. In order to address these sensitivities, the chiller testing standard in India factors local weather and temperature conditions into energy performance ratings to account for these sensitivities. Further, every large chiller is a customized product, therefore developing a viable policy and implementation process required collaboration with international and national experts in standardization, manufacturers, building consultants, and testing laboratories. This article is categorized under: Energy Efficiency > Economics and Policy Solar Energy: Thermal ‐‐> Climate and Environment

Mukherjee, P. K.↗
DOE OSTI2021

Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers

We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for solving a mainstream biomechanical problem of thrombogenesis involving 6 million particles at record molecular-scale resolutions in space and at simulation rates of milliseconds per day. The two supercomputers, the IBM Summit-like AiMOS and our University’s SeaWulf, are used for scalability analysis of, and production runs with, the LAMMPS with our customization and AI augmentation and they attained optimal simulation speeds of 3,077 µs/day and 266 µs/day respectively. The long-time and large scales simulations enable the first study of the integrated platelet flowing, flipping, aggregating dynamics in one dynamically-coupled production run. The platelets’ angular and translational speeds, membrane particles’ speeds, and the membrane stress distributions are presented for the analysis of platelets’ aggregations.

Zhu, Yicong↗
DOE OSTI2022

RDPM: An Extensible Tool for Resilience Design Patterns Modelling

Resilience to faults, errors, and failures in extreme-scale high-performance computing (HPC) systems is a critical challenge. Resilience design patterns offer a new, structured hardware and software design approach for improving resilience. While prior work focused on developing performance, reliability, and availability models for resilience design patterns, this paper extends it by providing a Resilience Design Patterns Modeling (RDPM) tool which allows (1) exploring performance, reliability, and availability of each resilience design pattern, (2) offering customization of parameters to optimize performance, reliability, and availability, and (3) allowing investigation of trade-off models for combining multiple patterns for practical resilience solutions.

Kumar, Mohit↗
DOE OSTI2023

The INTERSECT Open Federated Architecture for the Laboratory of the Future

A federated instrument-to-edge-to-center architecture is needed to autonomously collect, transfer, store, process, curate, and archive scientific data and reduce human-in-the-loop needs with (a) common interfaces to leverage community and custom software, (b) pluggability to permit adaptable solutions, reuse, and digital twins, and (c) an open standard to enable adoption by science facilities world-wide. The Selfdriven Experiments for Science/Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with autonomous experiments, “self-driving” laboratories, smart manufacturing and artificial intelligence (AI) driven design, discovery and evaluation. It creates an open federated architecture for the laboratory of the future using a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture.

Engelmann, Christian↗