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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Implications of doping on microstructure, processing, and thermoelectric performance: The case of PbSe

Abstract In this work, we highlight the often-overlooked effects of doping on the microstructure and performance of bulk thermoelectric materials to offer a broader perspective on how dopants interact with their parent material. Using PbSe doped with Na, Ag, and K as a model material system, we combine original computational, experimental, and microscopy data with established trends in material behavior, to provide an in-depth discussion of the relationship between dopants, processing, and microstructure, and their effects on thermoelectric efficiency and thermal stability. Notable observations include differences in the microstructure and mass loss of thermally treated samples of Na- and Ag-doped PbSe, as well as findings that Na and K cations exist predominantly as substitutional point defects while Ag also occupies interstitial sites and exhibits lower solubility. We discuss how these differences in point defect populations are known to affect a dopants’ ability to alter carrier concentration and how they may affect the mechanical properties of PbSe during processing. Graphic Abstract

Grovogui, Jann A. (ORCID:0000000200481049)↗
DOE OSTI2023

Understanding oxidation of Fe-Cr-Al alloys through explainable artificial intelligence

Abstract The oxidation resistance of FeCrAl based on alloying composition and oxidizing conditions is predicted using a combinatorial experimental and artificial intelligence approach. A neural network (NN) classification model was trained on the experimental FeCrAl dataset produced at GE Research. Furthermore, using the SHapley Additive exPlanations (SHAP) explainable artificial intelligence (XAI) tool, we explore how the NN can showcase further material insights that are unavailable directly from a black-box model. We report that high Al and Cr content forms protective oxide layer, while Mo in FeCrAl creates thick unprotective oxide scale that is vulnerable to spallation due to thermal expansion. Graphical abstract

Materials Science↗
DOE OSTI2013

Synthesis of main group, rare-earth, and d{sup 0} metal complexes containing beta-hydrogen

A series of organometallic compounds containing the tris(dimethylsilyl)methyl ligand are described. The potassium carbanions KC(SiHMe 2 ) 3 and KC(SiHMe 2 }) 3 TMEDA are synthesized by deprotonation of the hydrocarbon HC(SiHMe 2 ) 3 with potassium benzyl. KC(SiHMe 2 ) 3 TMEDA crystallizes as a dimer with two types of three-center-two-electron KH- Si interactions. Homoleptic Ln(III) tris(silylalkyl) complexes containing β-SiH groups M{C(SiHMe 2 ) 3 } 3 (Ln = Y, Lu, La) are synthesized from salt elimination of the corresponding lanthanide halide and 3 equiv. of KC(SiHMe 2 ) 3 . The related reactions with Sc yield bis(silylalkyl) ate-complexes containing either LiCl or KCl. The divalent calcium and ytterbium compounds M{C(SiHMe 2 ) 3 } 2 L (M = Ca, Yb; L = THF 2 or TMEDA) are prepared from MI 2 and 2 equiv of KC(SiHMe 2 ) 3 . The compounds M{C(SiHMe 2 ) 3 } 2 L (M = Ca, Yb; L = THF 2 or TMEDA) and La{C(SiHMe 2 ) 3 } 3 react with 1 equiv of B(C 6 F 5 ) 3 to give 1,3- disilacyclobutane {Me2Si-C(SiHMe2)2}2 and MC(SiHMe2)3HB(C6F5)3L, and La{C(SiHMe 2 ) 3 } 2 HB(C 6 F 5 ) 3 , respectively. The corresponding reactions of Ln{C(SiHMe 2 ) 3 } 3 (Ln = Y, Lu) give the β-SiH abstraction product [{(Me 2 HSi) 3 C} 2 LnC(SiHMe 2 ) 2 SiMe 2 ][HB(C 6 F 5 ) 3 ] (Ln = Y, Lu), but the silene remains associated with the Y or Lu center. The abstraction reactions of M{C(SiHMe 2 ) 3 } 2 L (M = Ca, Yb; L = THF 2 or TMEDA) and Ln{C(SiHMe 2 ) 3 } 3 (Ln = Y, Lu, La) and 2 equiv of B(C 6 F 5 ) 3 give the expected dicationic M{HB(C 6 F 5 ) 3 } 2 L (M = Ca, Yb; L = THF 2 or TMEDA) and dicationic mono(silylalkyl) LnC(SiHMe 2 ) 3 {HB(C 6 F 5 ) 3 } 2 (Ln = Y, Lu, La), respectively. Salt metathesis reactions of Cp 2 (NR 2 )ZrX (X = Cl, I, OTf; R = t-Bu, SiHMe 2 ) and lithium hydrosilazide ultimately afford hydride products Cp 2 (NR 2 )ZrH that suggest unusual β-hydrogen elimination processes. A likely intermediate in one of these reactions, Cp 2 Zr[N(SiHMe 2 )t-Bu][N(SiHMe 2 ) 2 ], is isolated under controlled synthetic conditions. Addition of alkali metal salts to this zirconium hydrosilazide compound produces the corresponding zirconium hydride. However as conditions are varied, a number of other pathways are also accessible, including C-H/Si-H dehydrocoupling, γ-abstraction of a CH, and β-abstraction of a SiH. Our observations suggest that the conversion of (hydrosilazido)zirconocene to zirconium hydride does not follow the classical four-center β- elimination mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Initial CEED API (CEED-MS10)

Key components of CEED software development involve fast finite element operator storage and evaluation, architecture optimizations, performant algorithms for all orders, global kernels for finite element operators, efficient use of the memory sub-system, optimal data locality and motion, enhanced scalability and parallelism, and fast tensor contractions. As ultimate goals of the project, CEED is exploring and identifying the best algorithms for the full range of discretizations and applying algorithmic and software development to support ECP applications’ needs. In this milestone, we initiated the development and implementation of a common CEED API consisting of two main components: low-level and high-level APIs. We accomplished the goal of having the low-level component ready for the release of CEED v1.0 in the next quarter, see CEED-MS13. In this report we also provide a highlight from CEED’s integration with the MARBL app and the corresponding Laghos miniapp. A main theme in this work has been the systematic transition of advanced algorithms, developed and tested in Laghos, to the large-scale multi-physics settings of the MARBL code. The low-level CEED API provides a set of FE kernels and components for writing new low-level kernels. Examples include: vector and sparse linear algebra, element matrix assembly over a batch of elements, partial assembly and action for efficient high-order operators like mass, diffusion, advection, etc. The main goal of the low-level API is to establish the basis for the high-level API. Also, identifying such low-level kernels and providing a reference implementation for them serves as the basis for collaboration with vendors and STs. Another goal for the low-level API is to make it easy for applications with their own discretization infrastructure, who do not want to switch directly to using the high-level CEED API, to still evaluate and use the core operations provided by the low-level API. One of the challenges with high-order methods is that a global sparse matrix is no longer a good representation of a high-order linear operator, both with respect to the FLOPs needed for its evaluation, as well as the memory transfer needed for a matvec. Thus, another important question we tried to address while developing the low-level API is: is it possible to abstract out in a natural and efficient way the different implementations and data structures that arise when dealing with various computational device types: CPUs, GPUs, etc. Fully answering this question is beyond the scope of this particular milestone, since that requires longer time as we develop and expand the devices we support. The future high-level API will be the frontend provided by CEED consisting of high-level abstractions such as meshes, finite element spaces and solutions, bilinear forms, solvers, etc. At this high-level, an important aspect of the API will be to provide a uniform abstraction layer for writing code in a portable manner. To achieve that, we plan to utilize the MPI programming model combined with a device abstraction layer (DAL) for finite element computations that we will develop. The DAL will serve as the bridge between the low- and the high-level APIs, allowing a variety of programming models to be used for the low-level kernel implementations. The software artifacts delivered as part of this milestone include an initial CEED API software implementation (libCEED) provided through the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed. In addition to details and results from the above R&D efforts, in this document we are also reporting on other project-wide activities performed in Q1 of FY18, including: the Nek5000 v17.0 MFEM v3.3.2 and PETSc v3.8 releases, collaborations with ECP/ST and SciDAC projects, the inaugural Nek5000 hackathon and various outreach activities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Obtaining correct compile results by absorbing mismatches between data types representations

Methods and a system are provided. A method includes implementing a function, which a compiler for a first language does not have, using a compiler for a second language. The implementing step includes generating, by the compiler for the first language, a first abstract syntax tree. The implementing step further includes converting, by a converter, the first abstract syntax tree to a second abstract syntax tree of the compiler for the second language using a conversion table from data representation types in the first language to data representation types in the second language. When a compilation error occurs, the implementing step also includes generating a special node for error processing in the second abstract syntax tree and storing an error token in the special node. When unparsing, the implementing step additionally includes outputting the error token, in the form of source code written in the first language.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Obtaining correct compile results by absorbing mismatches between data types representations

Methods and a system are provided. A method includes implementing a function, which a compiler for a first language does not have, using a compiler for a second language. The implementing step includes generating, by the compiler for the first language, a first abstract syntax tree. The implementing step further includes converting, by a converter, the first abstract syntax tree to a second abstract syntax tree of the compiler for the second language using a conversion table from data representation types in the first language to data representation types in the second language. When a compilation error occurs, the implementing step also includes generating a special node for error processing in the second abstract syntax tree and storing an error token in the special node. When unparsing, the implementing step additionally includes outputting the error token, in the form of source code written in the first language.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Obtaining correct compile results by absorbing mismatches between data types representations

Methods and a system are provided. A method includes implementing a function, which a compiler for a first language does not have, using a compiler for a second language. The implementing step includes generating, by the compiler for the first language, a first abstract syntax tree. The implementing step further includes converting, by a converter, the first abstract syntax tree to a second abstract syntax tree of the compiler for the second language using a conversion table from data representation types in the first language to data representation types in the second language. When a compilation error occurs, the implementing step also includes generating a special node for error processing in the second abstract syntax tree and storing an error token in the special node. When unparsing, the implementing step additionally includes outputting the error token, in the form of source code written in the first language.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

SharP

The pre-exascale systems are expected to have a significant amount of hierarchical and heterogeneous on-node memory, and this trend of system architecture in extreme-scale systems is expected to continue into the exascale era. along with hierarchical-heterogeneous memory, the system typically has a high-performing network ad a compute accelerator. This system architecture is not only effective for running traditional High Performance Computing (HPC) applications (Big-Compute), but also for running data-intensive HPC applications and Big-Data applications. As a consequence, there is a growing desire to have a single system serve the needs of both Big-Compute and Big-Data applications. Though the system architecture supports the convergence of the Big-Compute and Big-Data, the programming models and software layer have yet to evolve to support either hierarchical-heterogeneous memory systems or the convergence. A programming abstraction to address this problem. The programming abstraction is implemented as a software library and runs on pre-exascale and exascale systems supporting current and emerging system architecture. Using distributed data-structures as a central concept, it provides (1) a simple, usable, and portable abstraction for hierarchical-heterogeneous memory and (2) a unified programming abstraction for Big-Compute and Big-Data applications.

Venkata, Manjunath Gorentla↗
DOE OSTI2022

Bay capping via acetylene addition to polycyclic aromatic hydrocarbons: Mechanism and kinetics

The bay-capping mechanism on PAH armchair edges and the kinetics of acetylene addition to 6–6–5 and 5–6–5 bays have been explored by ab initio/RRKM-ME calculations. The bays on the edges were modeled by C 21 H 11 and C 20 H 9 radicals produced by H abstractions from 7H-benzo[c]cyclopenta[e]pyrene and dicyclopenta[cf]pyrene. The C 20 H 9 + C 2 H 2 reaction is shown to have a low entrance barrier and to rapidly form the capped product, indaceno[2,1,8,7-cdefg]pyrene, along with ethynyl substituted dicyclopenta[cf]pyrene at temperatures above 1400 K. The reactivity of C 21 H 11 is shown to be governed by the location of the unpaired electron; the π radical R1 formed by H abstraction from the CH 2 group in 7H-benzo[c]cyclopenta[e]pyrene reacts with C 2 H 2 very slowly owing to a high entrance barrier, with the bay-capping rate constant approaching 10 -16 cm 3 molecule -1 s -1 only at temperatures above 2000K. Further, this result reaffirms that the growth of π aryl radicals via acetylene addition is inefficient and reflects the generally low reactivity of such radicals where the spin density is highly delocalized over the entire polyaromatic system. Alternatively, the σ C 21 H 11 radical R2 produced by H abstraction from the five-membered ring at the bay rapidly reacts with C 2 H 2 forming the bay-capped product, with the rate constant on the order of 10 -12 cm 3 molecule -1 s -1 at T≥1500K. Rate constants for the capping reactions at the 6–6–5 and 5–6–5 bays are compared with those at the 6–0–6, 6–6–6, and 6–5–6 bays. The site-specific bay-capping rate constants have been utilized in kMC simulations of the PAH growth and the results showed measurable differences when the 6–6–5 and 5–6–5 bay-capping reactions are taken into account, including an increase of the growth rate and the formation of closed-shell PAH and a rise of the number of embedded five-membered rings accompanied with a slight decrease of their overall amount.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Redefining Net-Zero Water for Resilient Aquifers

Groundwater has long been a critical source of potable water, supplying one-third of all global water withdrawals and providing strategic reserves in times of drought (Konikow, 2012; Famiglietti, 2014). The risk in relying on groundwater is that it is often pumped at rates far greater than it can be naturally replenished. With increasing population and a changing climate, the depletion of potable water supplies has become an ever-growing concern (Srinivasan et al., 2012). Recently, the concept of “resilience” has been applied to groundwater, leaving many questions to be explored in terms of what resilience should mean for aquifers (Foster and MacDonald, 2014; Grönwall and Oduro-Kwarteng, 2017). The term is commonly used to indicate resilience to impacts of climate change specifically, but here we consider resilience in the context of more general water insecurity. Relatedly, the concept of “sustainable yield” has emerged in an attempt to determine a metric that can ensure the long-term resilience of groundwater systems, but the definition is fraught with inherent uncertainties and its quantification poses challenges (Rudestam and Langridge, 2014; Grönwall and Oduro-Kwarteng, 2017). At the heart of these concepts is a focus on sustainable management of aquifers. A sustainable approach to managing groundwater resources usually involves balancing long-term abstraction with the long-term recharge taking into account the needs for environmental flows and implementing drought-preparedness measures (Robins et al. 2006; Foster and MacDonald, 2014). At a high level, a sustainable balance of groundwater abstraction versus aquifer recharge may be considered “Net Zero” (NZ) or “Net Positive” (NP) in cases where recharge is equal to or in excess of abstraction, respectively. However, NZ/NP water management programs that address these concerns have varied definitions of compliance, which include considerations for the application at hand (ILFI, 2020; USGBC, 2020). Locations with high risk of low or poor water supply may be particularly interested in pursuing NZ/NP water. The AQUEDUCT Water Risk Atlas (World Resources Institute, 2019) indicates long-term availability, providing risk levels for quantity and quality of water at specific locations across the globe, for existing and predicted future conditions. This paper follows the U.S. Department of Energy (DOE) Federal Energy Management Program (FEMP) NZ water definition adopted by the U.S. Army for use at their installations, including Army Reserve Centers (ARCs). This definition also relates to the U.S. Army’s current focus on water resilience, which includes short-term and long-term availability of water resources.

net zero water, HUC12, Saipan, American Samoa, Mau↗
DOE OSTI2016

Estimating heterotrophic respiration at large scales: challenges, approaches, and next steps

Heterotrophic respiration (HR), the aerobic and anaerobic processes mineralizing organic matter, is a key carbon flux but one impossible to measure at scales significantly larger than small experimental plots. This impedes our ability to understand carbon and nutrient cycles, benchmark models, or reliably upscale point measurements. Given that a new generation of highly mechanistic, genomic-specific global models is not imminent, we suggest that a useful step to improve this situation would be the development of "Decomposition Functional Types" (DFTs). Analogous to plant functional types (PFTs), DFTs would abstract and capture important differences in HR metabolism and flux dynamics, allowing models to efficiently group and vary these characteristics across space and time. We argue that DFTs should be initially informed by top-down expert opinion, but ultimately developed using bottom-up, data-driven analyses, and provide specific examples of potential dependent and independent variables that could be used. We present and discuss an example clustering analysis to show how model-produced annual HR can be broken into distinct groups associated with global variability in biotic and abiotic factors, and demonstrate that these groups are distinct from already-existing PFTs. A similar analysis, incorporating observational data, could form a basis for future DFTs. Finally, we suggest next steps and critical priorities: collection and synthesis of existing data; more in-depth analyses combining open data with high-performance computing; rigorous testing of analytical results; and planning by the global modeling community for decoupling decomposition from fixed site data. These are all critical steps to build a foundation for DFTs in global models, thus providing the ecological and climate change communities with robust, scalable estimates of HR at large scales.

carbon cycle↗
DOE OSTI2020

Shock‐tube spectroscopic water measurements and detailed kinetics modeling of 1‐pentene and 3‐methyl‐1‐butene

Abstract To understand the effects of the chemical structure of two C 5 alkene isomers on their combustion properties, and to highlight the major chemical reactions occurring during their high‐temperature oxidation, water time histories were measured behind reflected shock waves for the oxidation of 1‐pentene (C 5 H 10 ‐1) and 3‐methyl‐1‐butene (3M1B) in 99.5% Ar. The experiments were carried out at three different equivalence ratios ( φ = 0.5, 1.0, and 2.0) at pressures and temperatures ranging from 1.29 to 1.47 atm and 1 331 to 1 877 K, respectively. The H 2 O quantification extends the database for 1‐pentene and provides new insights for 3M1B. These unique results were used to validate and to develop a new detailed kinetics model. Numerical predictions are presented, and the new model was able to capture the results with suitable accuracy, with 3M1B being notably more reactive than C 5 H 10 ‐1. Sensitivity and rate‐of‐production analyses were performed to help explain the results. Under the present conditions, the reactivity is rapidly initiated by molecular dissociation of a fraction of the pentene isomers. The initiation phase then induces H‐atom abstraction by active radicals (H, OH, O, HO 2 , and CH 3 ) to first produce alkenyl C 5 H 9 radicals (or an alkyl radical and an alkenyl radical by breaking a C─C bond) and subsequent, smaller fragments. The difference in terms of reactivity between the isomers is essentially due to the fact that 3M1B has one particularly weak tertiary allylic C─H bond, which allows for fast H‐atom abstraction compared with 1‐pentene.

Grégoire, Claire M.↗
DOE OSTI2024

MatRIS: Addressing the Challenges for Portability and Heterogeneity Using Tasking for Matrix Decomposition (Cholesky)

The ubiquitous in-node heterogeneity of HPC and cloud computing platforms makes software portability and performance optimization extremely challenging. Described here, the MatRIS multilevel math library abstraction framework employs tasking to alleviate these difficulties. MatRIS includes the IRIS task-based runtime on the bottom level and exposes different layers of abstraction to render algorithms architecturally agnostic. MatRIS ensures the decomposition and creation of tasks that represent the necessary encapsulation of the optimized kernels from both vendor and open-source math libraries. Once built, MatRIS can select different combinations of accelerators at runtime, making it portable even on diverse heterogeneous architectures. By leveraging the IRIS runtime’s features for managing heterogeneity, MatRIS deploys algorithms that remove the need to specify orchestration and data transfer. This study describes how the serial task abstraction of a tiled Cholesky factorization is made portable and scalable in the case of multi-device and multi-vendor heterogeneity on a node with NVIDIA and AMD GPUs by using MatRIS. First, we demonstrate that Cholesky in MatRIS provides multi-GPU scalability that offers competitive performance versus cuSolverMG. Then, we present the challenges and opportunities for heterogeneous execution.

Monil, M. A. H.↗