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At least 883 records · Page 49

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DOE OSTI2021

Nonvolatile Voltage Controlled Molecular Spin-State Switching for Memory Applications

Nonvolatile, molecular multiferroic devices have now been demonstrated, but it is worth giving some consideration to the issue of whether such devices could be a competitive alternative for solid-state nonvolatile memory. For the Fe (II) spin crossover complex [Fe{H2B(pz)2}2(bipy)], where pz = tris(pyrazol-1-yl)-borohydride and bipy = 2,2′-bipyridine, voltage-controlled isothermal changes in the electronic structure and spin state have been demonstrated and are accompanied by changes in conductance. Higher conductance is seen with [Fe{H2B(pz)2}2(bipy)] in the high spin state, while lower conductance occurs for the low spin state. Plausibly, there is the potential here for low-cost molecular solid-state memory because the essential molecular thin films are easily fabricated. However, successful device fabrication does not mean a device that has a practical value. Here, we discuss the progress and challenges yet facing the fabrication of molecular multiferroic devices, which could be considered competitive to silicon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Results of the Photometric LSST Astronomical Time-series Classification Challenge (PLAsTiCC)

Abstract Next-generation surveys like the Legacy Survey of Space and Time (LSST) on the Vera C. Rubin Observatory (Rubin) will generate orders of magnitude more discoveries of transients and variable stars than previous surveys. To prepare for this data deluge, we developed the Photometric LSST Astronomical Time-series Classification Challenge (PLAsTiCC), a competition that aimed to catalyze the development of robust classifiers under LSST-like conditions of a nonrepresentative training set for a large photometric test set of imbalanced classes. Over 1000 teams participated in PLAsTiCC, which was hosted in the Kaggle data science competition platform between 2018 September 28 and 2018 December 17, ultimately identifying three winners in 2019 February. Participants produced classifiers employing a diverse set of machine-learning techniques including hybrid combinations and ensemble averages of a range of approaches, among them boosted decision trees, neural networks, and multilayer perceptrons. The strong performance of the top three classifiers on Type Ia supernovae and kilonovae represent a major improvement over the current state of the art within astronomy. This paper summarizes the most promising methods and evaluates their results in detail, highlighting future directions both for classifier development and simulation needs for a next-generation PLAsTiCC data set.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Inhibition of the C1s Protease and the Classical Complement Pathway by 6-(4-Phenylpiperazin-1-yl)Pyridine-3-Carboximidamide and Chemical Analogs

Abstract The classical pathway (CP) is a potent mechanism for initiating complement activity and is a driver of pathology in many complement-mediated diseases. The CP is initiated via activation of complement component C1, which consists of the pattern recognition molecule C1q bound to a tetrameric assembly of proteases C1r and C1s. Enzymatically active C1s provides the catalytic basis for cleavage of the downstream CP components, C4 and C2, and is therefore an attractive target for therapeutic intervention in CP-driven diseases. Although an anti-C1s mAb has been Food and Drug Administration approved, identifying small-molecule C1s inhibitors remains a priority. In this study, we describe 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide (A1) as a selective, competitive inhibitor of C1s. A1 was identified through a virtual screen for small molecules that interact with the C1s substrate recognition site. Subsequent functional studies revealed that A1 dose-dependently inhibits CP activation by heparin-induced immune complexes, CP-driven lysis of Ab-sensitized sheep erythrocytes, CP activation in a pathway-specific ELISA, and cleavage of C2 by C1s. Biochemical experiments demonstrated that A1 binds directly to C1s with a K d of ∼9.8 μM and competitively inhibits its activity with an inhibition constant (K i) of ∼5.8 μM. A 1.8-Å-resolution crystal structure revealed the physical basis for C1s inhibition by A1 and provided information on the structure–activity relationship of the A1 scaffold, which was supported by evaluating a panel of A1 analogs. Taken together, our work identifies A1 as a new class of small-molecule C1s inhibitor and lays the foundation for development of increasingly potent and selective A1 analogs for both research and therapeutic purposes.

Immunology↗

DOE OSTI2026

Testing Classical Properties from Quantum Data

Many properties of Boolean functions can be tested far more efficiently than the function itself can be learned. However, this dramatic advantage often disappears when testers are limited to random samples of ƒ instead of adaptively chosen queries to f. In this work we investigate the quantum version of this restriction: quantum algorithms that test properties of a Boolean function f solely from copies of either the function state |ƒ⟩ ∝ ∑ x |x, ƒ(x)⟩ or the phase state |(-1) ƒ ⟩ ∝ ∑ x (-1) ƒ(x) |x⟩. For monotonicity, symmetry, and triangle-freeness, we show passive quantum testers are unboundedly or super-polynomially better than their classical passive testing counterparts. They are competitive with classic query -based testers in each case. Our new testers use techniques beyond quantum Fourier sampling, and it turns out this is necessary: we show a certain class of bent functions can be tested from 𝒪(1) function states but has a sample complexity lower bound of 2 Ω(n) for any tester relying exclusively on Fourier and classical samples. Our passive quantum testers are competitive with classical query -based testers, but this isn't universal: we exhibit a testing problem that can be solved from 𝒪(1) classical queries but requires Ω(2 n/2 ) function state copies. The Forrelation problem provides a separation of the same magnitude in the opposite direction, so we conclude that quantum data and classical queries are "maximally incomparable" resources for testing. We also begin the study of lower bounds for testing from quantum data. For quantum monotonicity testing, we prove that the ensembles of [Goldreich et al., 2000; Black, 2024], which give exponential lower bounds for classical sample-based testing, do not yield any nontrivial lower bounds for testing from quantum data. New insights specific to quantum data will be required for proving copy complexity lower bounds for testing in this model.

Boolean Functions↗

DOE OSTI2025

Glassy interphases reinforce elastomeric nanocomposites by enhancing percolation-driven volume expansion under strain

For nearly a century, introduction of nanoparticles to elastomers has yielded extraordinarily tough nanocomposites that are critical to technologies from actuators to tires. The mechanisms by which this reinforcement occurs have nevertheless remained a central open question in material science. One widely debated hypothesis posits that strong interactions between polymer and particles induce "glassy bridges" that cement particles into a cohesive percolating network that resists elongation. Here, molecular dynamics simulations show that glassy particle shells do not primarily provide elongational cohesion. Instead, they amplify an underlying mechanism wherein competition between filler and elastomer networks causes the elastomer's volume to increase on deformation. This induces contributions from the elastomer's bulk modulus, which is of order 1000 times larger than its Young's modulus. These findings establish a unified understanding of low-strain reinforcement in filled elastomers as emanating from volumetric competition between coexisting particulate and elastomeric networks. This reframes and unifies our understanding of low-strain reinforcement, provides a clear-cut diagnostic for the presence of glassy bridging, and offers a new design principle for tough elastomeric nanocomposites.

Computational Physics (physics.comp-ph)↗

DOE OSTI2024

Structural mechanisms for VMAT2 inhibition by tetrabenazine

The vesicular monoamine transporter 2 (VMAT2) is a proton-dependent antiporter responsible for loading monoamine neurotransmitters into synaptic vesicles. Dysregulation of VMAT2 can lead to several neuropsychiatric disorders including Parkinson’s disease and schizophrenia. Furthermore, drugs such as amphetamine and MDMA are known to act on VMAT2, exemplifying its role in the mechanisms of actions for drugs of abuse. Despite VMAT2’s importance, there remains a critical lack of mechanistic understanding, largely driven by a lack of structural information. Here, we report a 3.1 Å resolution cryo-electron microscopy (cryo-EM) structure of VMAT2 complexed with tetrabenazine (TBZ), a non-competitive inhibitor used in the treatment of Huntington’s chorea. We find TBZ interacts with residues in a central binding site, locking VMAT2 in an occluded conformation and providing a mechanistic basis for non-competitive inhibition. We further identify residues critical for cytosolic and lumenal gating, including a cluster of hydrophobic residues which are involved in a lumenal gating strategy. Our structure also highlights three distinct polar networks that may determine VMAT2 conformational dynamics and play a role in proton transduction. The structure elucidates mechanisms of VMAT2 inhibition and transport, providing insights into VMAT2 architecture, function, and the design of small-molecule therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1971

The kinetics of crystallization of molten binary and ternary oxide systems and their application to the origination of high modulus glass fibers

Emphasis on the consideration of glass formation on a kinetic process made it possible to think of glass compositions different from those normally employed in the manufacture of glass fibers. Approximately 450 new glass compositions were prepared and three dozen of these compositions have values for Young's modulus measured on bulk specimens greater than nineteen million pounds per square inch. Of the new glasses about a hundred could be drawn into fibers by mechanical methods at high speeds. The fiber which has a Young's modulus measured on the fiber of 18.6 million pounds per square inch and has been prepared in quantity as a monofilament (to date more than 150 million lineal feet of 0.2 to 0.4 mil fiber have been produced). This fiber has also been successfully incorporated both in epoxy and polyimide matrices. The epoxy resin composite has shown a modulus forty percent better than that achievable using the most common grade of competitive glass fiber, and twenty percent better than that obtainable with the best available grade of competitive glass fiber. Other glass fibers of even higher modulus have been developed.

Bacon, J. F.↗

NASA NTRS1972

Computer enhancement through interpretive techniques

The improvement in the usage of the digital computer through the use of the technique of interpretation rather than the compilation of higher ordered languages was investigated by studying the efficiency of coding and execution of programs written in FORTRAN, ALGOL, PL/I and COBOL. FORTRAN was selected as the high level language for examining programs which were compiled, and A Programming Language (APL) was chosen for the interpretive language. It is concluded that APL is competitive, not because it and the algorithms being executed are well written, but rather because the batch processing is less efficient than has been admitted. There is not a broad base of experience founded on trying different implementation strategies which have been targeted at open competition with traditional processing methods.

Foster, G.↗

NASA NTRS1972

Concentration of Airline Operations at Individual Airports

It is shown that it is a natural property of air transportation networks for competitive airlines to concentrate their operations at individual airports serving a given market. This implies that a strategy of developing satellite airports is doomed to failure unless the competitives behavior of the airlines is restricted. The results are demonstrated by tracing out the implications of observed patterns of traveller behavior as regards choice of carrier on the optimal game strategy for any particular airline. Analytic results for a two airline, two airport situation are extrapolated to the more general case, and specific supportive evidence from current operations are cited.

Gelerman, W.↗

NASA NTRS1975

National law enforcement telecommunications network

Alternative approaches are analyzed to a National Law Enforcement Telecommunications Network (NALECOM) designed to service all state-to-state and state-to-national criminal justice communications traffic needs in the United States. Network topology options were analyzed, and equipment and personnel requirements for each option were defined in accordance with NALECOM functional specifications and design guidelines. Evaluation criteria were developed and applied to each of the options leading to specific conclusions. Detailed treatments of methods for determining traffic requirements, communication line costs, switcher configurations and costs, microwave costs, satellite system configurations and costs, facilities, operations and engineering costs, network delay analysis and network availability analysis are presented. It is concluded that a single regional switcher configuration is the optimum choice based on cost and technical factors. A two-region configuration is competitive. Multiple-region configurations are less competitive due to increasing costs without attending benefits.

Reilly, N. B.↗

NASA NTRS1974

Leasing of federal geothermal resources

Pursuant to the Geothermal Steam Act of 1970 and the regulations published on December 21, 1973, the first Federal geothermal competitive lease sale was held on January 22, 1974, by the Department of the Interior, offering 33 tracts totalling over 50,000 acres in three Known Geothermal Resource Areas in California. On January 1, 1974, Federal lands outside Known Geothermal Resource Areas were opened to noncompetitive lease applications, of which, 3,763 had been received by June 1, 1974. During fiscal year 1974, a total of 22 competitive leases had been issued in California and Oregon. The principal components in the Department involved in the leasing program are the Geological Survey and the Bureau of Land Management. The former has jurisdiction over drilling and production operations and other activities in the immediate area of operations. The latter receives applications and issues leases and is responsible for managing leased lands under its jurisdiction outside the area of operations. The interrelationships of the above agencies and the procedures in the leasing program are discussed.

Stone, R. T.↗

NASA NTRS1975

Large-scale systems: Complexity, stability, reliability

After showing that a complex dynamic system with a competitive structure has highly reliable stability, a class of noncompetitive dynamic systems for which competitive models can be constructed is defined. It is shown that such a construction is possible in the context of the hierarchic stability analysis. The scheme is based on the comparison principle and vector Liapunov functions.

Siljak, D. D.↗

NASA NTRS1975

Data monitoring and information availability - A key to solar energy utilization

Widespread use of solar energy heating and cooling systems is dependent upon their price competitiveness with other systems in the marketplace. There are indications that the degree of accuracy of existing solar insolation data is such that systems must be oversized by 50 percent. Refinement of the solar insolation data could result in a substantial cost reduction of solar heating and cooling systems making these units more competitive with conventional systems. This paper describes a system, the Sunfall Monitor, that provides this capability. The system monitors and records on tape in computer-compatible format the values of the direct and total solar irradiance. Provisions are also incorporated for evaluation of solar cell, collector and absorber material samples. Concepts and discussions for application of the device in relationship to research/development and the solar energy heating and cooling acts conclude the paper.

Kemp, A. J.↗

NASA NTRS1975

Grown organic matter as a fuel raw material resource

An extensive search was made on biomass production from the standpoint of climatic zones, water, nutrients, costs and energy requirements for many species. No exotic species were uncovered that gave hope for a bonanza of biomass production under culture, location, and management markedly different from those of existing agricultural concepts. A simulation analysis of biomass production was carried out for six species using conventional production methods, including their production costs and energy requirements. These estimates were compared with data on food, fiber, and feed production. The alternative possibility of using residues from food, feed, or lumber was evaluated. It was concluded that great doubt must be cast on the feasibility of producing grown organic matter for fuel, in competition with food, feed, or fiber. The feasibility of collecting residues may be nearer, but the competition for the residues for return to the soil or cellulosic production is formidable.

Roller, W. L.↗

NASA NTRS1978

Prospects for coal slurry pipelines in California

The coal slurry pipeline segment of the transport industry is emerging in the United States. If accepted it will play a vital role in meeting America's urgent energy requirements without public subsidy, tax relief, or federal grants. It is proven technology, ideally suited for transport of an abundant energy resource over thousands of miles to energy short industrial centers and at more than competitive costs. Briefly discussed are the following: (1) history of pipelines; (2) California market potential; (3) slurry technology; (4) environmental benefits; (5) market competition; and (6) a proposed pipeline.

Lynch, J. F.↗

NASA NTRS1980

Conceptual design of thermal energy storage systems for near-term electric utility applications

Promising thermal energy storage systems for midterm applications in conventional electric utilities for peaking power generation are evaluated. Conceptual designs of selected thermal energy storage systems integrated with conventional utilities are considered including characteristics of alternate systems for peaking power generation, viz gas turbines and coal fired cycling plants. Competitive benefit analysis of thermal energy storage systems with alternate systems for peaking power generation and recommendations for development and field test of thermal energy storage with a conventional utility are included. Results indicate that thermal energy storage is only marginally competitive with coal fired cycling power plants and gas turbines for peaking power generation.

Hall, E. W.↗

NASA NTRS1980

A mass reduction effort of the electric and hybrid vehicle

Weight reduction, cost competitiveness, and elimination of the intrusion beam resulted from the redesign and fabrication using composite materials of the door outer panel and intrusion beam from a Chevrolet Impala. The basis of the redesign involved replacing these two steel parts with a single compression molding using the unique approach of simultaneously curing a sheet molding compound outside panel with a continuous glass fiber intrusion strap. A weight reduction of nearly 11 pounds per door was achieved. Additional weight savings are possible by taking advantage of the elimination of the intrusion beam to design thinner door structures. The parts consolidation approach allows the composite structure to be cost competitive with the original steel design for both the lower production car models and for the near to midterm production vehicles using current state of the art composite production techniques. The design, prototype fabrication, costing, material, properties and compression molding production requirements are discussed.

Freeman, R. B.↗

NASA NTRS1980

Advanced Gas Turbine Powertrain System Development Project

A progress report on the Advanced Gas Turbine Powertrain System Development Project being performed under contract from NASA Lewis is presented. The goals and objectives of the project are described noting that funds from the DOE, Office of Transportation Programs are used to sponsor the project. Among the demonstration objectives are attaining a fuel economy of 42.5 miles per gallon in a 1985 Pontiac Phoenix, multifuel capability, and emission levels within the federal standards. Design objectives examined include competitive reliability and life as well as competitive initial and life cycle costs. Finally, it is stressed that high risk and key elements in this advanced powertrain project are the development of ceramic turbine engine components and the aerodynamic development of small size turbine components.

Helms, H. E.↗