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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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Evolution of structure-reactivity correlations for the hydrogen abstraction reaction by hydroxyl radical and comparison with that by chlorine atom
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Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction
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THEORETICAL KINETICS STUDY OF THE O(3P) + CH4/CD4 HYDROGEN ABSTRACTION REACTION: THE ROLE OF ANHARMONICITY, RECROSSING EFFECTS AND QUANTUM MECHANICAL TUNNELING
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Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO 2 with tert -butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O
Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants.
Steric effects in light-induced solvent proton abstraction
The significance of solvent structural factors in the excited-state proton transfer (ESPT) reactions of Schiff bases with alcohols is reported here. In this work, we use the super photobase FR0-SB and a series of primary, secondary, and tertiary alcohol solvents to illustrate the steric issues associated with solvent to photobase proton transfer. Steady-state and time-resolved fluorescence data show that ESPT occurs readily for primary alcohols, with a probability proportional to the relative –OH concentration. For secondary alcohols, ESPT is greatly diminished, consistent with the barrier heights obtained using quantum chemistry calculations. ESPT is not observed in the tertiary alcohol. We explain ESPT using a model involving an intermediate hydrogen-bonded complex where the proton is “shared” by the Schiff base and the alcohol. The formation of this complex depends on the ability of the alcohol solvent to achieve spatial proximity to and alignment with the FR0-SB* imine lone pair stabilized by the solvent environment.
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal
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NASA patent abstracts bibliography: A continuing bibliography. Section 1: Abstracts (supplement 11)
This continuing bibliography lists index for 3256 patents and patent applications introduced into the NASA scientific and technical informations system from January 1977 through June 1977. The index section contains fix indexes: subject, inventor, source, number, and accession number.
NASA patent abstracts bibliography: A continuing bibliography. Section 2: Indexes (supplement 21) Abstracts
Entries for 4000 patents and patent applications citations for the period May 1969 through June 1982 are listed. Subject, invention, source, number and accession number indexes are included.
NASA patent abstracts bibliography: A continuing bibliography. Section 1: Abstracts (supplement 22)
Entries for over 4000 patents and patent applications citations for the period May 1969 through December 1982 are listed. Subject, invention, source, number, and accession number indexes are included.
Workshop on the Tectonic Evolution of Greenstone Belts (supplement containing abstracts of invited talks and late abstracts)
Topics addressed include: greenstone belt tectonics, thermal constaints, geological structure, rock components, crustal accretion model, geological evolution, synsedimentary deformation, Archean structures and geological faults.
(abstract) Final Galileo Propulsion System In-Flight Characterization (Extended Abstract)
The Galileo Retropropulsion Module (RPM) has performed excellently during nearly seven years of Galileo mission operations. The RPM was provided by the Federal Republic of Germany to NASA to provide directed impulse to the Galileo spacecraft during all phases of the Galileo mission following Inertial Upper Stage (IUS) jettison. This paper documents the in-flight performance of the Galileo propulsion system since July 1993.
Abstraction and Problem Reformulation
In work done jointly with Toby Walsh, the author has provided a sound theoretical foundation to the process of reasoning with abstraction (GW90c, GWS9, GW9Ob, GW90a). The notion of abstraction formalized in this work can be informally described as: (property 1), the process of mapping a representation of a problem, called (following historical convention (Sac74)) the 'ground' representation, onto a new representation, called the 'abstract' representation, which, (property 2) helps deal with the problem in the original search space by preserving certain desirable properties and (property 3) is simpler to handle as it is constructed from the ground representation by "throwing away details". One desirable property preserved by an abstraction is provability; often there is a relationship between provability in the ground representation and provability in the abstract representation. Another can be deduction or, possibly inconsistency. By 'throwing away details' we usually mean that the problem is described in a language with a smaller search space (for instance a propositional language or a language without variables) in which formulae of the abstract representation are obtained from the formulae of the ground representation by the use of some terminating rewriting technique. Often we require that the use of abstraction results in more efficient .reasoning. However, it might simply increase the number of facts asserted (eg. by allowing, in practice, the exploration of deeper search spaces or by implementing some form of learning). Among all abstractions, three very important classes have been identified. They relate the set of facts provable in the ground space to those provable in the abstract space. We call: TI abstractions all those abstractions where the abstractions of all the provable facts of the ground space are provable in the abstract space; TD abstractions all those abstractions wllere the 'unabstractions' of all the provable facts of the abstract space are provable in the ground space; and TC abstractions all those abstractions where a fact is provable in the ground space if and only if its abstraction is provable in the abstract space.
A Semantic Theory of Abstractions: A Preliminary Report
In this paper we present a semantic theory of abstractions based on viewing abstractions as interpretations between theories. This theory captures important aspects of abstractions not captured in the theory of abstractions presented by Giunchiglia and Walsh. Instead of viewing abstractions as syntactic mappings, we view abstractions as a two step process: the intended domain model is first abstracted and then a set of (abstract) formulas is constructed to capture the abstracted domain model. Viewing and justifying abstractions as model level transformations is both natural and insightful. We provide a precise characterization of the abstract theory that exactly implements the intended abstraction, and show that this theory, while being axiomatizable, is not always finitely axiomatizable. A simple corollary of the latter result disproves a conjecture made by Tenenberg that if a theory is finitely axiomatizable, then predicate abstraction of that theory leads to a finitely axiomatizable theory.
Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study
Density functional B3LYP/6-31G(d) and ab initio G3(MP2,CC) calculations have been carried out to determine thermal rate constants of direct H abstraction reactions from four- and five-ring polycyclic aromatic hydrocarbons (PAH) chrysene and benzo[a]pyrene by various radicals abundant in combustion flames, such as H, CH 3 , C 3 H 3 , and OH, using transition state theory. The results show that the H abstraction reactions with OH have the lowest barriers of ~4 kcal mol -1 , followed by those with H and CH 3 with barriers of 16–17 kcal mol -1 , and then with propargyl radicals with barriers of 24–26 kcal mol -1 . Thus, the OH radical is predicted to be the fastest H abstractor from PAH. Even at 2500 K, the rate constant for H abstraction by H is still 34% lower than the rate constant for H abstraction by OH. The reaction with H is calculated to have rate constants 35–19 times higher than those for the reaction with CH 3 due to a more favorable entropic factor. The reactions of H abstraction by C 3 H 3 are predicted to be orders of magnitude slower than the other reactions considered and their equilibrium is strongly shifted toward the reactants, making propargyl an inefficient H abstractor from the aromatics. The calculations showed strong similarity of the reaction energetics in different H abstraction positions of benzo[a]pyrene and chrysene within armchair and zigzag edges in these molecules, but clear distinction between the armchair and zigzag sites. The zigzag sites appear to be more reactive, with H abstraction rate constants by H, CH 3 , and OH being respectively 37–42%, a factor of 2.1, and factors of 8–9 higher than the corresponding rate constants for the H abstraction reactions from armchair sites. Although the barrier heights for the two types of edges are similar, the entropic factor makes zigzag sites more favorable for H abstraction. Rate expressions have been generated for all studied reactions with the goal to rectify current combustion kinetics mechanisms.
Foundations of the Bandera Abstraction Tools
Current research is demonstrating that model-checking and other forms of automated finite-state verification can be effective for checking properties of software systems. Due to the exponential costs associated with model-checking, multiple forms of abstraction are often necessary to obtain system models that are tractable for automated checking. The Bandera Tool Set provides multiple forms of automated support for compiling concurrent Java software systems to models that can be supplied to several different model-checking tools. In this paper, we describe the foundations of Bandera's data abstraction mechanism which is used to reduce the cardinality (and the program's state-space) of data domains in software to be model-checked. From a technical standpoint, the form of data abstraction used in Bandera is simple, and it is based on classical presentations of abstract interpretation. We describe the mechanisms that Bandera provides for declaring abstractions, for attaching abstractions to programs, and for generating abstracted programs and properties. The contributions of this work are the design and implementation of various forms of tool support required for effective application of data abstraction to software components written in a programming language like Java which has a rich set of linguistic features.
Interpreting Abstract Interpretations in Membership Equational Logic
We present a logical framework in which abstract interpretations can be naturally specified and then verified. Our approach is based on membership equational logic which extends equational logics by membership axioms, asserting that a term has a certain sort. We represent an abstract interpretation as a membership equational logic specification, usually as an overloaded order-sorted signature with membership axioms. It turns out that, for any term, its least sort over this specification corresponds to its most concrete abstract value. Maude implements membership equational logic and provides mechanisms to calculate the least sort of a term efficiently. We first show how Maude can be used to get prototyping of abstract interpretations "for free." Building on the meta-logic facilities of Maude, we further develop a tool that automatically checks and abstract interpretation against a set of user-defined properties. This can be used to select an appropriate abstract interpretation, to characterize the specified loss of information during abstraction, and to compare different abstractions with each other.
Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications
Developing software for scientific applications that require the integration of diverse types of computing, instruments, and data present challenges that are distinct from commercial software. These applications require scale, and the need to integrate various programming and computational models with evolving and heterogeneous infrastructure. Pervasive and effective abstractions for distributed infrastructures are thus critical; however, the process of developing abstractions for scientific applications and infrastructures is not well understood. While theory-based approaches for system development are suited for well-defined, closed environments, they have severe limitations for designing abstractions for scientific systems and applications. The design science research (DSR) method provides the basis for designing practical systems that can handle real-world complexities at all levels. In contrast to theory-centric approaches, DSR emphasizes both practical relevance and knowledge creation by building and rigorously evaluating all artifacts. In this work, we show how DSR provides a well-defined framework for developing abstractions and middleware systems for distributed systems. Specifically, we address the critical problem of distributed resource management on heterogeneous infrastructure over a dynamic range of scales, a challenge that currently limits many scientific applications. We use the pilot-abstraction, a widely used resource management abstraction for high-performance, high throughput, big data, and streaming applications, as a case study for evaluating the DSR activities. For this purpose, we analyze the research process and artifacts produced during the design and evaluation of the pilot-abstraction. We find DSR provides a concise framework for iteratively designing and evaluating systems. Finally, we capture our experiences and formulate different lessons learned.