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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A micromorphic filter for determining stress and deformation measures from direct numerical simulations of lower length scale behavior

A micromorphic filter is presented for the extraction of stress and deformation measures from underlying direct numerical simulation (DNS) of microstructural mechanical response. The filter is consistent with the micromorphic continuum theory of Eringen and Suhubi (1964), and allows the interrogation of a DNS to generate higher order constitutive models. The filter adopts aspects of the overlap coupling techniques for atomistic-continuum scale-bridging in order to update the nodal degrees of freedom of the finite-element-based filter. Here, two methods for the extraction of quantities of interest from the underlying DNS are presented. The first is a least squares fitting technique which is appropriate for finite-element-style macro-scale domains, and the second is a variationally based approach which generalizes the method to any macro-scale domain which has a variational form. No restrictions on the form of the micro-scale simulation are inherent to the approach, provided that the required quantities (stress, position, etc.) can be provided. The filter is applied to a simple homogeneous medium undergoing homogeneous deformation to demonstrate the recovery of a classical continuum response, what we call the null case. We then apply the framework to the same homogeneous medium with a central and edge penny-shaped crack to show micromorphic effects. We demonstrate that varying the size of the filter causes the micromorphic behaviors to arise and then dissipate as the filter becomes smaller than the crack's length scale. Additionally we show the effect of filter size on a chiral element network along with a plate perforated with evenly spaced and perturbed holes through the thickness. The micromorphic effects are shown to be present for the chiral elements under any loading but become most pronounced when a single element is located within each averaging domain. Micromorphic effects become pronounced for the plate upon the onset of localization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

What Is a Polyolefin? A Critical Overview of Ethylene Copolymers Used as Solar Photovoltaic Module Encapsulants

In recent years, photovoltaic (PV) encapsulant films marketed as polyolefins (POs), more specifically as PO elastomers (POEs) and thermoplastic POs (TPOs), have gained significant market share and are projected to become the dominant encapsulation films by 2030. Relative to other industries, there are significant misconceptions about the term PO in the PV industry. Both in the scientific literature as well as in sales and advertising, the terms PO, POE, and TPO are often misused to describe the same type of material with comparable properties, while in reality these may each consist of separate material classes. This paper provides a comprehensive literature and market review, to showcase a broad range of PO and other ethylene copolymer encapsulants from recent studies, and discusses the materials' properties to clarify what constitutes a “polyolefin.” In addition, to promote a clearer comparison of encapsulant properties, we propose a two‐dimensional taxonomy to categorize polymers used in module manufacturing, including POs. In terms of improving the reliability of solar PV modules, PO‐based encapsulants have several advantages (including lower water uptake and ion diffusion), but might come with disadvantages too, such as a more complex processing and a higher sensitivity to the storage conditions and shelf life. All this might prospectively impact adhesion properties of the encapsulant to other materials' interfaces (glass, cells etc.) and end‐product quality. Because the track record of field‐deployed PV modules containing PO encapsulants is also limited, we hope to contribute to better material understanding and precision in communication in PV to secure quality.

14 SOLAR ENERGY↗
DOE OSTI2024

Computational tools and algorithms for ion mobility spectrometry-mass spectrometry

Ion mobility spectrometry-mass spectrometry (IMS-MS or IM-MS) is a powerful analytical technique that combines the gas-phase separation capabilities of IM with the identification and quantification capabilities of MS. IM-MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS-based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM-MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open-source software tools specifically tailored for the analysis and interpretation of data derived from IM-MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Thermal Decomposition Kinetics of 4,6‐Diamino‐5,7‐dinitro‐benzo‐furazan

This experimental study investigated the thermal decomposition kinetics of 4,6-diamino-5,7-dinitro-benzo-furazan (referred to as F1 hereafter)—an important decomposition product of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB—a prototypical insensitive high explosive). Simultaneous differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and mass spectrometry (MS) measurements were employed to determine the decomposition kinetics of F1 and to track the evolution of product gases. The DSC profiles were measured at 10 different heating rates between 0.025°C/min and 10°C/min. The measured exotherms were influenced by F1 melting at heating rates above 0.25°C/min, and corresponding changes in decomposition enthalpy and TGA mass-loss-rate profiles indicated a transition from solid-to-gas decomposition to an increasing contribution from liquid-to-gas decomposition. Analysis of low-heating-rate DSC data between 0.025°C/min and 0.17°C/min with the extended Prout–Tompkins model yielded an activation energy of 305 kJ/mol for solid-to-gas F1 decomposition, higher than previous values inferred from TATB decomposition models involving F1. This study provides the first direct experimental determination of the energy barrier for F1 decomposition. MS measurements showed that the major gaseous products matched species previously reported for TATB decomposition (e.g., CO 2 , HCN, C 2 N 2 , etc.), with water identified as the dominant product. Furthermore, these results provide important experimental constraints for improving chemical kinetics models of TATB decomposition and for predicting the reactivity, stability, and safety of TATB-based high explosives under long-term aging conditions and abnormal thermal environments.

4,6-Diamino-5,7-dinitro-benzo-furazan↗
DOE OSTI2022

Pinhole‐Free Ultrathin Silicon Oxide Layer by Ozone‐Dissolved Deionized Water

The pinhole‐free silicon oxide (SiO x ) layer grown using dissolved ozone in deionized water (DI‐O 3 ) is demonstrated. An ultrathin SiO x layer of thickness 1.53 nm ± 1.5% is grown on silicon wafer using 7 ppm DI‐O 3 . A four‐step methodology, including 25 wt% aq. tetramethylammonium hydroxide (TMAH) solution at 80 °C, is employed to magnify the pinhole signatures in the underlying silicon and visualized with dark‐field optical microscopy (DFOM) and scanning electron microscopy (SEM). The DFOM images show spots on the surface of wafer that originate from airborne particles, contamination, etc. SEM images reveal the absence of etch pits in silicon even after etching of SiO x /silicon in TMAH for 300 s. The minority carrier lifetime and interface states density in AlO x ‐capped SiO x /Si structure are ≥2 ms at carrier density of 1 × 10 15 cm −3 and less than 2 × 10 11 cm −2 eV −1 , respectively.

42 ENGINEERING↗
DOE OSTI2024

History of the Beer Game

This article describes the history of the Beer Game. By triangulating information from literature, archival analysis, and interviews with experts in the field, the main changes in the game over its almost 70-year history are identified. The article discusses three aspects of the game: 1) its structure (phases of its history, stocks and flows, parameters, etc.); 2) the process for playing the game; and 3) the game debrief. The structure of the Beer Game, and the process for running it, have stabilized over the years into what is now a de facto standard approach. Additional work is needed in the game debrief, specifically in the clarification of key insights and messages (depending on the context of the use of the game), in how to communicate such messages to different audiences, and in the development of support materials for its delivery. © 2024 UChicago Argonne, LLC. System Dynamics Review published by John Wiley & Sons Ltd on behalf of System Dynamics Society.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Decoding the Mechanisms of Phase Transitions from In Situ Microscopy Observations

Abstract Analysis of the temperature‐ and stimulus‐dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature‐induced phase transition in BaTiO 3 is explored using the machine learning analysis of domain morphologies visualized via variable‐temperature scanning transmission electron microscopy (STEM) imaging data. This approach is based on the multivariate statistical analysis of the time or temperature dependence of the statistical descriptors of the system, derived in turn from the categorical classification of observed domain structures or projection on the continuous parameter space of the feature extraction‐dimensionality reduction transform. The proposed workflow offers a powerful tool for the exploration of the dynamic data based on the statistics of image representation as a function of the external control variable to visualize the transformation pathways during phase transitions and chemical reactions. This can include the mesoscopic STEM data as demonstrated here, but also optical, chemical imaging, etc., data. It can further be extended to the higher dimensional spaces, for example, analysis of the combinatorial libraries of materials compositions.

Valleti, Sai Mani Prudhvi↗
DOE OSTI2023

Discovering Reactant Supply Pathways at Electrode/PEM Reaction Interfaces Via a Tailored Interface-Visible Characterization Cell

In situ and micro-scale visualization of electrochemical reactions and multiphase transports on the interface of porous transport electrode (PTE) materials and solid polymer electrolyte (SPE) has been one of the greatest challenges for electrochemical energy conversion devices, such as proton exchange membrane electrolyzer cells (PEMECs), CO 2 reduction electrolyzers, PEM fuel cells, etc. Here, an interface-visible characterization cell (IV-CC) is developed to in situ visualize micro-scaled and rapid electrochemical reactions and transports in PTE/SPE interfaces. Taking the PEMEC of a green hydrogen generator as a study case, the unanticipated local gas blockage, micro water droplets, and their evolution processes are successfully visualized on PTE/PEM interfaces in a practical PEMEC device, indicating the existence of unconventional reactant supply pathways in PEMs. Further comprehensive results reveal that PEM water supplies to reaction interfaces are significantly impacted with current densities. Here these results provide critical insights about the reaction interface optimization and mass transport enhancement in various electrochemical energy conversion devices.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Exploring Charged Defects in Ferroelectrics by the Switching Spectroscopy Piezoresponse Force Microscopy

Monitoring the charged defect concentration at the nanoscale is of critical importance for both the fundamental science and applications of ferroelectrics. However, up-to-date, high-resolution study methods for the investigation of structural defects, such as transmission electron microscopy, X-ray tomography, etc., are expensive and demand complicated sample preparation. Here, with an example of the lanthanum-doped bismuth ferrite ceramics, a novel method is proposed based on the switching spectroscopy piezoresponse force microscopy (SSPFM) that allows probing the electric potential from buried subsurface charged defects in the ferroelectric materials with a nanometer-scale spatial resolution. When compared with the composition-sensitive methods, such as neutron diffraction, X-ray photoelectron spectroscopy, and local time-of-flight secondary ion mass spectrometry, the SSPFM sensitivity to the variation of the electric potential from the charged defects is shown to be equivalent to less than 0.3 at% of the defect concentration. Additionally, the possibility to locally evaluate dynamics of the polarization screening caused by the charged defects is demonstrated, which is of significant interest for further understanding defect-mediated processes in ferroelectrics.

42 ENGINEERING↗
DOE OSTI2022

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗
DOE OSTI2021

The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Abstract A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand‐alone open‐source codes: ezFCF and ezDyson . ezFCF calculates Franck–Condon factors, which yield vibrational progressions for polyatomic molecules, within the double‐harmonic approximation. ezDyson calculates absolute cross‐sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods

Gozem, Samer↗
DOE OSTI2021

Nonperturbative Topological Phenomena in QCD and Related Theories

Here, this book introduces a variety of aspects in nonperturbative Quantum Chromodynamics (QCD), focusing on the topological objects present in gauge theories. These objects, like magnetic monopoles, instantons, instanton-dyons, sphalerons, QCD flux tubes, etc, are first introduced individually and, later, treated collectively. As ensembles, they produce various phenomena that can be modeled numerically in lattice gauge theories and such collective effects, produced on the lattice, are extensively discussed in some chapters. In turn, the notion of duality, which is crucial in modern field/string theories, is elucidated by taking into consideration the electric-magnetic duality, the Poisson duality, and the AdS/CFT duality.This monograph is based on various lectures given by Edward Shuryak at Stony Brook during the last three decades and it is meant for advanced graduate students and young researchers in theoretical and mathematical physics who are willing to consolidate their knowledge in the topological phenomena encountered in fundamental QCD research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Maintaining Trust in Reduction: Preserving the Accuracy of Quantities of Interest for Lossy Compression

As the growth of data sizes continues to outpace computational resources, there is a pressing need for data reduction techniques that can significantly reduce the amount of data and quantify the error incurred in compression. Compressing scientific data presents many challenges for reduction techniques since it is often on non-uniform or unstructured meshes, is from a high-dimensional space, and has many Quantities of Interests (QoIs) that need to be preserved. To illustrate these challenges, we focus on data from a large scale fusion code, XGC. XGC uses a Particle-In-Cell (PIC) technique which generates hundreds of PetaBytes (PBs) of data a day, from thousands of timesteps. XGC uses an unstructured mesh, and needs to compute many QoIs from the raw data, f.One critical aspect of the reduction is that we need to ensure that QoIs derived from the data (density, temperature, flux surface averaged momentums, etc.) maintain a relative high accuracy. We show that by compressing XGC data on the high-dimensional, nonuniform grid on which the data is defined, and adaptively quantizing the decomposed coefficients based on the characteristics of the QoIs, the compression ratios at various error tolerances obtained using a multilevel compressor (MGARD) increases more than ten times. We then present how to mathematically guarantee that the accuracy of the QoIs computed from the reduced f is preserved during the compression. We show that the error in the XGC density can be kept under a user-specified tolerance over 1000 timesteps of simulation using the mathematical QoI error control theory of MGARD, whereas traditional error control on the data to be reduced does not guarantee the accuracy of the QoIs.

Gong, Qian↗
DOE OSTI2022

LC-MEMENTO: A Memory Model for Accelerated Architectures

With the advent of heterogeneous architectures, in particular, with the ubiquity of multi-GPU systems, it is becoming increasingly important to manage device memory efficiently in order to reap the benefits of the additional core count. To date, such responsibility mainly falls on the programmer where device-to-host data communication (and vice versa), if not done properly, may incur costly memory transfer operations and synchronization. The problem may be compounded by additional requirement to maintain system-wide memory consistency that may involve expensive synchronization overhead. In this paper, we present Location Consistency Memory Model for Enhanced Transfer Operations (LC-MEMENTO). This framework considers incorporating runtime techniques for multi-GPU memory management to support relaxed synchronization semantics and memory transfer operations automatically. Specifically, we implement a relaxed form of a memory consistency model based on the Location Consistency (LC) in an Asynchronous Many-Task Runtime (ARTS) and demonstrate that, this memory model enables additional optimization opportunities for the three representative applications encompassing different computational patterns (scientific computation, graphs, data streaming, etc.).

Memory Models, Accelerators, Adaptive Optimization↗
DOE OSTI2022

Unveiling User Behavior on Summit Login Nodes as a User

We observe and analyze usage of the login nodes of the leadership class Summit supercomputer from the perspective of an ordinary user—not a system administrator—by periodically sampling user activities (job queues, running processes, etc.) for two full years (2020–2021). Our findings unveil key usage patterns that evidence misuse of the system, including gaming the policies, impairing I/O performance, and using login nodes as a sole computing resource. Our analysis highlights observed patterns for the execution of complex computations (workflows), which are key for processing large-scale applications.

Wilkinson, Sean↗
DOE OSTI2024

The Role of Fuels in Transforming Energy End-Use in Buildings and Industrial Processes

This book examines what role fuels have in the transformation of end-use in buildings and industrial processes. Energy efficient technologies are necessary to lower the carbon footprint for a transition towards clean energy in a sustainable manner. Efficient utilization of primary energy resources including renewables to support the current and future energy needs while targeting grid resiliency, energy and environmental security, at an affordable cost is of significant value. Analysis of configurations consisting of heat pumps, fuel driven thermal providers and power systems is presented. Sensitivity of electrical grid's carbon intensity towards carbon footprint in comparison with fuel driven technologies is necessary to recognize the true value proposition of currently available energy solutions for different end consumers. Similarly, the role of low carbon, zero carbon, and carbon negative fuels such as power to gas, power to liquid, hydrogen, biogas, etc. in conjunction with polygeneration technologies are discussed. Transformation of the primary energy resources from conventional fossil fuels to renewable fuels or electricity will have a significant impact on the overall carbon footprint of various end use sectors, including buildings. Hence, this book also examines two different scenarios focused on sensitivity of the pace of decarbonization of electrical grid and fuel supply on operational energy related carbon emissions.

Cheekatamarla, Praveen↗
DOE OSTI2021

How dark is the $ν_R$-philic dark photon?

We consider a generic dark photon that arises from a hidden U(1) gauge symmetry imposed on right-handed neutrinos ($ν_R$). Such a $ν_R$-philic dark photon is naturally dark due to the absence of tree-level couplings to normal matter. However, loop-induced couplings to charged leptons and quarks are inevitable, provided that $ν_R$ mix with left-handed neutrinos via Dirac mass terms. We investigate the loop-induced couplings and find that the $ν_R$-philic dark photon is not inaccessibly dark, which could be of potential importance to future dark photon searches at SHiP, FASER, Belle-II, LHC 14 TeV, etc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Transverse spin in the light-ray OPE

We study a product of null-integrated local operators O 1 and O 2 on the same null plane in a CFT. Such null-integrated operators transform like primaries in a fictitious d – 2 dimensional CFT in the directions transverse to the null integrals. We give a complete description of the OPE in these transverse directions. The terms with low transverse spin are light-ray operators with spin J 1 + J 2 – 1. The terms with higher transverse spin are primary descendants of light-ray operators with higher spins J 1 + J 2 – 1 + n, constructed using special conformally-invariant differential operators that appear precisely in the kinematics of the light-ray OPE. As an example, the OPE between average null energy operators contains light-ray operators with spin 3 (as described by Hofman and Maldacena), but also novel terms with spin 5, 7, 9, etc. These new terms are important for describing energy two-point correlators in non-rotationally-symmetric states, and for computing multi-point energy correlators. We check our formulas in a non-rotationally-symmetric energy correlator in N = 4 SYM, finding perfect agreement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗