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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Developing a low-cost renewable supply of hydrogen with high-temperature electrochemistry

Abstract Producing inexpensive hydrogen using electricity to split water or to extract hydrogen from hydrocarbon compounds is a two-sided coin: one side is obtaining and exploiting low-cost, emissions-free energy sources while the opposite side is establishing low-cost robust, durable, and efficient materials for the conversion processes. This article explores the materials needed for water splitting electrolysis, electrochemical abstraction of hydrogen from light alkanes, and looping thermal-chemical reaction processes that typically form and then dissociate an acid compound in a two- or three-step process. The focus is on the R&D needs of materials that are used for high-temperature electrochemistry, focusing on solid-oxide, ion-conducting cell materials sets (SOECs). To exploit the availability of low-cost electricity, these materials must stand up to cyclic operations. They also must be durable for years of service to reduce operating and maintenance costs, and they must achieve high conversion efficiencies to avoid large, energy-intensive recycle loops. Graphical abstract

Boardman, Richard D.↗
DOE OSTI2015

Adding Data Management Services to Parallel File Systems

The objective of this project, called DAMASC for “Data Management in Scientific Computing”, is to coalesce data management with parallel file system management to present a declarative interface to scientists for managing, querying, and analyzing extremely large data sets efficiently and predictably. Managing extremely large data sets is a key challenge of exascale computing. The overhead, energy, and cost of moving massive volumes of data demand designs where computation is close to storage. In current architectures, compute/analysis clusters access data in a physically separate parallel file system and largely leave it scientist to reduce data movement. Over the past decades the high-end computing community has adopted middleware with multiple layers of abstractions and specialized file formats such as NetCDF-4 and HDF5. These abstractions provide a limited set of high-level data processing functions, but have inherent functionality and performance limitations: middleware that provides access to the highly structured contents of scientific data files stored in the (unstructured) file systems can only optimize to the extent that file system interfaces permit; the highly structured formats of these files often impedes native file system performance optimizations. We are developing Damasc, an enhanced high-performance file system with native rich data management services. Damasc will enable efficient queries and updates over files stored in their native byte-stream format while retaining the inherent performance of file system data storage via declarative queries and updates over views of underlying files. Damasc has four key benefits for the development of data-intensive scientific code: (1) applications can use important data-management services, such as declarative queries, views, and provenance tracking, that are currently available only within database systems; (2) the use of these services becomes easier, as they are provided within a familiar file-based ecosystem; (3) common optimizations, e.g., indexing and caching, are readily supported across several file formats, avoiding effort duplication; and (4) performance improves significantly, as data processing is integrated more tightly with data storage. Our key contributions are: SciHadoop which explores changes to MapReduce assumption by taking advantage of semantics of structured data while preserving MapReduce’s failure and resource management; DataMods which extends common abstractions of parallel file systems so they become programmable such that they can be extended to natively support a variety of data models and can be hooked into emerging distributed runtimes such as Stanford’s Legion; and Miso which combines Hadoop and relational data warehousing to minimize time to insight, taking into account the overhead of ingesting data into data warehousing.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2015

ASCR Cybersecurity for Scientific Computing Integrity - Research Pathways and Ideas Workshop

At the request of the U.S. Department of Energy's (DOE) Office of Science (SC) Advanced Scientific Computing Research (ASCR) program office, a workshop was held June 2-3, 2015, in Gaithersburg, MD, to identify potential long term (10 to +20 year) cybersecurity fundamental basic research and development challenges, strategies and roadmap facing future high performance computing (HPC), networks, data centers, and extreme-scale scientific user facilities. This workshop was a follow-on to the workshop held January 7-9, 2015, in Rockville, MD, that examined higher level ideas about scientific computing integrity specific to the mission of the DOE Office of Science. Issues included research computation and simulation that takes place on ASCR computing facilities and networks, as well as network-connected scientific instruments, such as those run by various DOE Office of Science programs. Workshop participants included researchers and operational staff from DOE national laboratories, as well as academic researchers and industry experts. Participants were selected based on the submission of abstracts relating to the topics discussed in the previous workshop report [1] and also from other ASCR reports, including "Abstract Machine Models and Proxy Architectures for Exascale Computing" [27], the DOE "Preliminary Conceptual Design for an Exascale Computing Initiative" [28], and the January 2015 machine learning workshop [29]. The workshop was also attended by several observers from DOE and other government agencies. The workshop was divided into three topic areas: (1) Trustworthy Supercomputing, (2) Extreme-Scale Data, Knowledge, and Analytics for Understanding and Improving Cybersecurity, and (3) Trust within High-end Networking and Data Centers. Participants were divided into three corresponding teams based on the category of their abstracts. The workshop began with a series of talks from the program manager and workshop chair, followed by the leaders for each of the three topics and a representative of each of the four major DOE Office of Science Advanced Scientific Computing Research Facilities: the Argonne Leadership Computing Facility (ALCF), the Energy Sciences Network (ESnet), the National Energy Research Scientific Computing Center (NERSC), and the Oak Ridge Leadership Computing Facility (OLCF). The rest of the workshop consisted of topical breakout discussions and focused writing periods that produced much of this report.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A Theoretical Investigation of the Structure and Reactivity of the Molecular Constituents of Oil Sand and Oil Shale

We used a variety of small organic models of asphaltenes to investigate the molecular mechanism for the high temperature decomposition that would take place as part of the oil refinery process. We determined that the decomposition is initiated via four different types of hydrogen migration reactions. According to the energetics of the reactions, the dominant 1,2-H shift mechanism involves two competitive product channels, namely, C 2 H 2 + CH 2 CS and CS + CH 3 CCH. The minor channels include the formation of CS + CH 2 CCH 2 , H 2 S + C 4 H 2 , HCS + CH 2 CCH, CS + CH 2 CHCH, H + C 4 H 3 S, and HS + C 4 H 3 . We also investigated the alkyl substitution effect by exploring the decomposition pathways of models with alkyl arms. The energetics of such systems were very similar to that for unsubstituted model compounds, which suggests that asphaltene alkylation may not play a significant role in the decomposition of asphaltene compounds. This work was published in the Journal of Physical Chemistry A 2011, 115, 2882-2891. A MECHANISTIC STUDY OF THE 2-THIENYLMETHYL + HO2 RADICAL RECOMBINATION REACTION Radicals are molecules which contain single electrons. They are very reactive. Radical recombination reactions are important in the combustion of fuel oils. Shale oil contains radicals. We used quantum mechanics to explore the reactivity of shale oil model radical compounds. Seventeen product channels corresponding to either addition/elimination or direct hydrogen abstraction were characterized. Direct hydrogen abstraction proceeds via a weakly bonded complex, which leads to 2-methylthiophene, 2-methylene-2,3-dihydrothiophene or 2-methylene-2,5-dihydrothiophene depending upon the 2-thienylmethyl radical reaction site. The addition pathway for the two radical reactants is barrierless with the formation of three adducts, as distinguished by HO 2 reaction at three different sites on the 2-thienylmethyl radical. The addition is exothermic by 37 ~ 55 kcal mol-1 relative to the entrance channel. These excess energies are available to promote further decomposition or rearrangement of the adducts that lead to nascent products such as H, OH, H 2 O and CH 2 O. The reaction surfaces are characterized by relatively low barriers (most are lower than 10 kcal mol-1). Based upon a careful analysis of the overall barrier heights and reaction exothermicities, the formation of O2, OH and H2O is likely to be an important pathway in the radical recombination reactions of 2-thienylmethyl + HO 2 . This work was published in the Journal of Physical Chemistry A, 2011, 115, 14546-14557. REACTION OF THIOPHENE AND METHYLTHIOPHENE WITH SINGLET AND TRIPLET MOLECULAR OXYGEN Mechanisms for the reaction of thiophene and 2-methylthiophene with molecular oxygen on both the triplet and singlet potential energy surfaces (PESs) were investigated using ab initio methods. Thiophene and 2-methylthiophene where shown to react with O 2 via two types of mechanisms; namely, direct hydrogen abstraction and addition/elimination. The barriers for reaction with triplet oxygen are all significantly large (i.e., > 30 kcal mol-1), which indicates that the direct oxidation of thiophene by ground state oxygen might be important only in high temperature processes. Reaction of thiophene with singlet oxygen via a 2+4 cycloaddition leading to endoperoxides is the most favorable channel. Moreover, it was found that alkylation of the thiophene ring (i.e., methyl-substituted thiophene) is capable of lowering the barrier height for the addition pathway. The implication of the current theoretical results may shed new light on the initiation mechanisms for combustion of asphaltenes. This work was published in the Journal of Physical Chemistry A, 2012 116, 4934-4946. JAHN-TELLER STABILIZATION IN POSS CATIONS We have a long standing interest in polyoligomeric silsesquioxane (POSS) molecules. 1-2 These molecules have recently been used as advanced surface coatings for photovoltaic devices and have potential as molecular-based energy storage devices as well as magnetically controllable liquid marbles. 3-5 We have been investigating the small molecule encapsulation properties of POSS and discovered some interesting symmetry breaking processes that need to be better understood in order to use POSS in advanced materials. We have investigated this symmetry breaking mechanism in POSS monocations Si8O12(C(CH3)3)8+ and Si8O12Cl8+, using density functional theory (DFT) and group theory. Under Oh symmetry, these ions possess 2T2g and 2Eg electronic states, respectively, and undergo different symmetry breaking mechanisms. The ground states of Si 8 O 12 (C(CH 3 ) 3 ) 8 + and Si 8 O 12 Cl 8 + belong to the C 3v and D 4h point groups and are characterized by Jahn-Teller stabilization energies of 3959 and 1328 cm-1, respectively, at the B3LYP/def2-SVP level of theory. The symmetry distortion mechanism in Si 8 O 12 Cl 8 + is Jahn-Teller type, whereas in Si 8 O 12 (C(CH 3 ) 3 ) 8 + the distortion is a combination of both Jahn-Teller and pseudo-Jahn-Teller effects. The distortion force acting in Si 8 O 12 (C(CH 3 ) 3 ) 8 + is mainly localized on one Si-(tert-butyl) group while in Si 8 O 12 Cl 8 + it is distributed over the oxygen atoms. The main distortion forces acting on the Si8O12 core arise from the coupling between the electronic state and the vibrational modes; identified as 9t 2g +1e g +3a 2u for the Si 8 O 12 (C(CH 3 ) 3 ) 8 + and 1e g +2e g for Si 8 O 12 Cl 8 + . This work was published in the Journal of Physical Chemistry A, 2015, 119, 4237-4243.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2017

AIMES Final Technical Report

This is the final technical report for the AIMES project. Many important advances in science and engineering are due to large-scale distributed computing. Notwithstanding this reliance, we are still learning how to design and deploy large-scale production Distributed Computing Infrastructures (DCI). This is evidenced by missing design principles for DCI, and an absence of generally acceptable and usable distributed computing abstractions. The AIMES project was conceived against this backdrop, following on the heels of a comprehensive survey of scientific distributed applications. AIMES laid the foundations to address the tripartite challenge of dynamic resource management, integrating information, and portable and interoperable distributed applications. Four abstractions were defined and implemented: skeleton, resource bundle, pilot, and execution strategy. The four abstractions were implemented into software modules and then aggregated into the AIMES middleware. This middleware successfully integrates information across the application layer (skeletons) and resource layer (Bundles), derives a suitable execution strategy for the given skeleton and enacts its execution by means of pilots on one or more resources, depending on the application requirements, and resource availabilities and capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

From pandemic preparedness to biofuel production: Tobacco finds its biotechnology niche in North America

As part of my NSD Innovation awarded funds (95470 Powell Innovation: charge code N38540) one my deliverables was a review article for journal submission summarizing my work on this project. My NSD Innovation project is expressing Ebola antibodies in tobacco plants. I've attached abstract below Title: From pandemic preparedness to biofuel production: tobacco finds its biotechnology niche in North America Abstract: Abstract: In 2012 scientists funded by the U.S. Defense Advanced Research Projects Agency (DARPA) produced 10 million doses of influenza vaccine in tobacco in a milestone deadline of one month. Recently the experimental antibody cocktail Zmapp™, also produced in tobacco, has shown promise as an emergency intervention therapeutic against Ebola. These two examples showcase how collaborative efforts between government, private industry and academia are applying plant biotechnology to combat pathogenic agents. Opportunities now exist repurposing tobacco expression systems for exciting new applications in synthetic biology, biofuels production and industrial enzyme production. Lastly, as plant-produced biotherapeutics become more mainstream, government funding agencies need to be cognizant of the idea that many plant-produced biologicals are often safer, cheaper and just as efficacious as their counterparts that are produced using traditional expression systems.

60 APPLIED LIFE SCIENCES↗