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At least 19 records

CI-MOR Final Report: Analysis and Validation of Critical Infrastructure Models using Model Order Reduction

This report summarizes the research and capabilities developed as part of the project “Analysis and Validation of Critical Infrastructure Models using Model Order Reduction” (CI-MOR) LDRD project. CI-MOR research enables the solution of large, complex optimization models that naturally arise in national security challenges involving critical infrastructures. Specifically, CI-MOR researchers developed methods to (1) rigorously approximate complex, nonlinear optimization formulations, (2) identify alternative near-optimal solutions, (3) accelerate optimization workflows used for complex applications, and (4) rigorously integrate domain knowledge in stochastic-process models. This report provides an overview of the research done in CI-MOR, and we describe application exemplars used to illustrate CI-MOR capabilities. Furthermore, we describe the software developed by CI-MOR that researchers can leverage to analyze new applications.

97 MATHEMATICS AND COMPUTING↗

Mars observer radio science (MORS) observations in polar regions

MORS observations will focus on two major areas of study: (1) the gravity field of Mars and its interpretation in terms of internal structure and history and (2) the structure of the atmosphere, with emphasis on both temperature-pressure profiles of the background atmosphere and small scale inhomogeneities resulting from turbulence. Scattering of cm wavelength radio signals from Mars' surface at highly oblique angles will also be studied during the primary mission; nongrazing scattering experiments may be possible during an extended mission. During the MORS primary mission, measurements of the spacecraft distance and velocity with respect to Earth based tracking stations will be used to develop models of the global gravity field. The improvement in knowledge of the gravity field will be especially evident in polar regions. The spatial and temporal coverage of atmospheric radio occultation measurements are determined by the geometry of the spacecraft orbit and the direction to the Earth. Profiles of atmospheric temperature and pressure will extend from the surface to altitudes of 50 to 70 km.

Simpson, Richard A.↗

Astro-D Prelaunch Mission Operation Report (MOR)

The Prelaunch Mission Operation Report for the Astro-D mission is enclosed for your information. Astro-D is a Japanese-led program involving the United States as a participating partner. The Japanese Institute of Space and Astronautical Science (ISAS) provides overall program management, the launch vehicle, the spacecraft, and two Gas Scintillation Imaging System detectors. NASA is providing four nested, thin-foil, grazing-incidence telescope mirrors and two X-ray charged-coupled device solid-state detectors. NASA also provides telemetry tracking support using Deep Space Network ground stations. In return for its scientific instrument contribution, the U.S. will receive 15 percent of the observing time and will share an additional 25 percent for collaborative U.S./Japan scientific investigations. Launch is scheduled for mid- February 1993 from the ISAS launch center near Kagoshima in southern Japan. This MOR: (a) describes the NASA objectives for the Astro-D mission; (b) provides brief descriptions of the spacecraft and its scientific instruments; (c) provides a chronology of launch and deployment; and (d) describes the ground operation elements that support the mission. .

Source record↗

Metocean Reference Station Best Practices: MORS-1 Case Study

The goal of a Metocean Reference Station should be to aid both near-term development of the offshore wind energy industry as well as long-term climate and energy research. Capitalizing on existing shared-use facilities wherever possible, reference stations should provide data valued by industry users as well as research users in a cost-effective way. Cost-effectiveness is a critical component of developing a reference site, as the real value of the site's data collection efforts is the length of the time series it is able to sustain. This report seeks to lay out the best practices toward developing and maintaining metocean reference stations in the United States. The best practices described here focus on suitable platforms, sensor integration, and long-term operations of the reference station itself, as best practices of operations for individual sensors for the research community or validation enterprises focused on industrial use of metocean data are well described in the literature. This work focuses on potential stations in the United States because the market for reference data and validation facilities is less well defined in the United States, given the young age of the rapidly emerging offshore wind energy industry here.

17 WIND ENERGY↗

MORS Phalax Ad for Systems Analysis

At Lawrence Livermore National Laboratory, applying cutting-edge science and technology to challenging security questions is an everyday thing. Systems Analysis is one way we solve problems—by bringing analytic rigor to missions like strategic deterrence and critical infrastructure defense. Working with the brightest minds in science, technology, and engineering, systems analysts at LLNL bring state-of-the-art analytic tools to bear on problems of national importance. From ensuring the safety, security, and effectiveness of our nation’s nuclear stockpile to shaping the future of inertial fusion energy—if you have a penchant for problem-solving using modeling and analysis tools—we have a place for you.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

LANDSAT-D Mission Operations Review (MOR)

The integrated LANDSAT-D systems operation plan is presented and discussed with respect to functional elements, personnel, and procedures. Specifically, a review of the LANDSAT-D program, mission requirements and management, and flight operations is given.

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LANDSAT-D Mission Operations Review (MOR)

Portions of the LANDSAT-D systems operation plan are presented. An overview of the data processing operations, logistics and other operations support, prelaunch and post-launch activities, thematic mapper operations during the scrounge period, and LANDSAT-D performance evaluation is given.

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Gamma Ray Observatory (GRO) Prelaunch Mission Operations Report (MOR)

The NASA Astrophysics Program is an endeavor to understand the origin and fate of the universe, to understand the birth and evolution of the large variety of objects in the universe, from the most benign to the most violent, and to probe the fundamental laws of physics by examining their behavior under extreme physical conditions. These goals are pursued by means of observations across the entire electromagnetic spectrum, and through theoretical interpretation of radiations and fields associated with astrophysical systems. Astrophysics orbital flight programs are structured under one of two operational objectives: (1) the establishment of long duration Great Observatories for viewing the universe in four major wavelength regions of the electromagnetic spectrum (radio/infrared/submillimeter, visible/ultraviolet, X-ray, and gamma ray), and (2) obtaining crucial bridging and supporting measurements via missions with directed objectives of intermediate or small scope conducted within the Explorer and Spacelab programs. Under (1) in this context, the Gamma Ray Observatory (GRO) is one of NASA's four Great Observatories. The other three are the Hubble Space Telescope (HST) for the visible and ultraviolet portion of the spectrum, the Advanced X-ray Astrophysics Facility (AXAF) for the X-ray band, and the Space Infrared Telescope Facility (SIRTF) for infrared wavelengths. GRO's specific mission is to study the sources and astrophysical processes that produce the highest energy electromagnetic radiation from the cosmos. The fundamental physical processes that are known to produce gamma radiation in the universe include nuclear reactions, electron bremsstrahlung, matter-antimatter annihilation, elementary particle production and decay, Compton scattering, synchrotron radiation. GRO will address a variety of questions relevant to understanding the universe, such as: the formation of the elements; the structure and dynamics of the Galaxy; the nature of pulsars; the existence of black holes; the possible existence of large amounts of antimatter, energetic and explosive phenomena occurring in galactic nuclei; the origin of the cosmic diffuse background; particle acceleration in the Sun, stars and stellar systems; processes in supernovae; and the origin and evolution of the universe itself.

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Wind Prelaunch Mission Operations Report (MOR)

The National Aeronautics and Space Administration (NASA) Wind mission is the first mission of the Global Geospace Science (GGS) initiative. The Wind laboratory will study the properties of particles and waves in the region between the Earth and the Sun. Using the Moon s gravity to save fuel, dual lunar swing-by orbits enable the spacecraft to sample regions close to and far from the Earth. During the three year mission, Wind will pass through the bow shock of Earth's magnetosphere to begin a thorough investigation of the solar wind. Mission objectives require spacecraft measurements in two orbits: lunar swing- by ellipses out to distances of 250 Earth radii (RE) and a small orbit around the Lagrangian point L-l that remains between the Earth and the Sun. Wind will be placed into an initial orbit for approximately 2 years. It will then be maneuvered into a transition orbit and ultimately into a halo orbit at the Earth-Sun L-l point where it will operate for the remainder of its lifetime. The Wind satellite development was managed by NASA's Goddard Space Flight Center with the Martin Marietta Corporation, Astro-Space Division serving as the prime contractor. Overall programmatic direction was provided by NASA Headquarters, Office of Space Science. The spacecraft will be launched under a launch service contract with the McDonnell Douglas Corporation on a Delta II Expendable Launch Vehicle (ELV) within a November l-l4, 1994 launch window. The Wind spacecraft carries six U.S. instruments, one French instrument, and the first Russian instrument ever to fly on an American satellite. The Wind and Polar missions are the two components of the GGS Program. Wind is also the second mission of the International Solar Terrestrial Physics (ISTP) Program. The first ISTP mission, Geotail, is a joint project of the Institute of Space and Astronautical Science of Japan and NASA which launched in 1992. The Wind mission is planned to overlap Geotail by six months and Polar by one year. The Wind and Polar missions, together with the Geotail mission (launched on July 24, 1992) and supporting equatorial measurements, will provide simultaneous data to enable the study of solar wind input to the magnetosphere and key elements of the magnetospheric response: ring current energy storage, geomagnetic tail energy storage, and ionospheric energy input.

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Solar-A Prelaunch Mission Operation Report (MOR)

The Solar-A mission is a Japanese-led program with the participation of the United States and the United Kingdom. The Japanese Institute of Space and Astronautical Science (ISAS) is providing the Solar-A spacecraft, two of the four science instruments, the launch vehicle and launch support, and the principal ground station with Operational Control Center. NASA is providing a science instrument, the Soft X-ray Telescope (SXT)and tracking support using the Deep Space Network (DSN) ground stations. The United Kingdom s Science and Engineering Research Council (SERC) provides the Bragg Crystal Spectrometer. The Solar-A mission will study solar flares using a cluster of instruments on a satellite in a 600 km altitude, 31 degree inclination circular orbit. The emphasis of the mission is on imaging and spectroscopy of hard and soft X-rays. The principal instruments are a pair of X-ray imaging instruments, one for the hard X-ray range and one for the soft X-ray range. The Hard X-Ray Telescope (HXT), provided by ISAS, operates in the energy range of 10-100 keV and uses an array of modulation collimators to record Fourier transform images of the non-thermal and hot plasmas that are formed during the early phases of a flare. These images are thought to be intimately associated with the sites of primary energy release. The Soft X-Ray Telescope (SXT), jointly provided by NASA and ISAS, operates in the wavelength range of 3-50 Angstroms and uses a grazing incidence mirror to form direct images of the lower temperature (but still very hot) plasmas that form as the solar atmosphere responds to the injection of energy. The SXT instrument is a joint development effort between the Lockheed Palo Alto Research Laboratory and the National Astronomical Observatory of Japan. The U.S. effort also involves Stanford University, the University of California at Berkeley and the University of Hawaii, who provide support in the areas of theory, data analysis and interpretation, and ground-based observations. The hard and soft X-ray telescopes both have an alignment sensor, operating in the visual region of the spectrum, to provide co-alignment information.

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Mission Operations Report (MOR) for the Solar, Anomalous, and Magnetosphere Particle Explorer (SAMPEX)

MISSION OPERATIONS REPORTS are published for use by NASA senior management, as required by NASA Headquarters Management Instruction HQMI 8610. lC, effective November 26, 1991. The purpose of these reports is to provide a documentation system that represents an internal discipline to establish critical discriminators selected in advance to measure mission accomplishment, provide a formal written assessment of mission accomplishment, and provide an accountability of technical achievement. Prelaunch reports are prepared and issued for each flight project just prior to launch. Following launch, updating (Post Launch) reports are issued to provide mission status and progress in meeting mission objectives. Primary distribution of these reports is intended for personnel having program/project management responsibilities.

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Oxygen Vacancies Alter Methanol Oxidation Pathways on NiOOH

A thorough comprehension of the mechanism underlying the methanol oxidation reaction (MOR) on Ni-based catalysts is critical for future electrocatalytic design and development. However, the mechanism of MOR on these materials remains a matter of controversy. Herein, we combine in situ surface-enhanced infrared absorption spectroscopy (SEIRAS) and density functional theory (DFT) calculations to identify the active sites and determine the mechanism of MOR on monometallic Ni-based catalysts in alkaline media. The SEIRAS results show that formate and (bi)carbonate are formed after the commencement of the MOR with potential-dependent relative distributions. These spectroscopic results are in good agreement with the DFT-computed reaction profiles over an oxygen vacancy, suggesting that the MOR mainly proceeds through the formate-involving pathway, in which the early consumption of methanol yields formate as the major product, while increasing potential drives further oxidation of formate to (bi)carbonate. We also find a parallel pathway for the generation of (bi)carbonate at high potentials that bypasses the formation of formate. The two main pathways are thermodynamically more feasible than the one predominantly reported in the literature for MOR on NiOOH that involves CHO and/or CO as key intermediates. These DFT results are supported by spectroscopic evidence showing that no band associated with CHO or CO can be detected by SEIRAS, which is attributed to the nature of the oxygen vacancies as the active sites, suppressing deep dehydrogenation of CH 2 O to CHO. Furthermore, this work thus shows the promising role of defect engineering in promoting the electrocatalytic MOR activity and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stereoselective recognition of morphine enantiomers by μ -opioid receptor

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor (MOR) exhibits binding affinity towards (-)-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the (+)-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of (-)-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast, (+)-morphine fails to sustain the activation state of MOR. Furthermore, the results suggest that specific residues, namely D114 2.50 and D147 3.32 , are deprotonated in the active state of MOR bound to (-)-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques

Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overdose contributing to the opioid crisis in the United States. Therefore, understanding the structure-activity relationship between MOR and its ligands is essential for predicting MOR binding of chemicals, which could assist in the development of non-addictive or less-addictive opioid analgesics. This study aimed to develop machine learning and deep learning models for predicting MOR binding activity of chemicals. Chemicals with MOR binding activity data were first curated from public databases and the literature. Molecular descriptors of the curated chemicals were calculated using software Mold2. The chemicals were then split into training and external validation datasets. Random forest, k-nearest neighbors, support vector machine, multi-layer perceptron, and long short-term memory models were developed and evaluated using 5-fold cross-validations and external validations, resulting in Matthews correlation coefficients of 0.528–0.654 and 0.408, respectively. Furthermore, prediction confidence and applicability domain analyses highlighted their importance to the models’ applicability. Our results suggest that the developed models could be useful for identifying MOR binders, potentially aiding in the development of non-addictive or less-addictive drugs targeting MOR.

Research & Experimental Medicine↗

Surrogate models for plasma displacement and current in 3D perturbed magnetohydrodynamic equilibria in tokamaks

Abstract A numerical database of over one thousand perturbed three-dimensional (3D) equilibria has been generated, constructed based on the MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) computed plasma response to the externally applied 3D field sources in multiple tokamak devices. Perturbed 3D equilibria with the n = 1–4 ( n is the toroidal mode number) toroidal periodicity are computed. Surrogate models are created for the computed perturbed 3D equilibrium utilizing model order reduction (MOR) techniques. In particular, retaining the first few eigenstates from the singular value decomposition (SVD) of the data is found to produce reasonably accurate MOR-representations for the key perturbed quantities, such as the perturbed parallel plasma current density and the plasma radial displacement. SVD also helps to reveal the core versus edge plasma response to the applied 3D field. For the database covering the conventional aspect ratio devices, about 95% of data can be represented by the truncated SVD-series with inclusion of only the first five eigenstates, achieving a relative error (RE) below 20%. The MOR-data is further utilized to train neural networks (NNs) to enable fast reconstruction of perturbed 3D equilibria, based on the two-dimensional equilibrium input and the 3D source field. The best NN-training is achieved for the MOR-data obtained with a global SVD approach, where the full set of samples used for NN training and testing are stretched and form a large matrix which is then subject to SVD. The fully connected multi-layer perceptron, with one or two hidden layers, can be trained to predict the MOR-data with less than 10% RE. As a key insight, a better strategy is to train separate NNs for the plasma response fields with different toroidal mode numbers. It is also better to apply MOR and to subsequently train NNs separately for conventional and low aspect ratio devices, due to enhanced toroidal coupling of Fourier spectra in the plasma response in the latter case.

3D equilibrium↗

PtRu Catalysts on Nitrogen-Doped Carbon Nanotubes with Conformal Hydrogenated TiO 2 Shells for Methanol Oxidation

The methanol oxidation reaction (MOR) is the limiting factor in direct methanol fuel cells (DMFC). There is an urgent need to improve the catalytic activity and stability of MOR catalysts. This study reports a highly active PtRu catalyst for MOR based on a hybrid multifunctional catalyst support consisting of a conformal amorphous hydrogenated TiO 2 shell wrapped around the oxygenated N-doped carbon nanotube core, denoted as PtRu/TiO 2 / ONCNT-400. Both the TiO 2 shell and the subsequent PtRu nanoparticles are deposited by a rapid microwave-assisted synthesis processes. The hydrogenated TiO 2 shell is found to exhibit a strong interaction with the deposited PtRu catalyst nanoparticles and effectively prevent them from agglomeration during the postdeposition thermal annealing to form more active crystalline PtRu alloy catalysts. In addition, the defective hydrogenated TiO 2 shell enhances the PtRu catalyst activity by the synergistic effects of partial charge transfer from TiO 2 to PtRu and high oxophilicity, which improves the kinetics of oxidation of poisonous CO intermediate to CO 2 . The mass activity for MOR and long-cycling stability of the PtRu/TiO 2 /ONCNT-400 catalyst surpass the two benchmark commercial PtRu/C catalysts from Johnson Matthey (JM) and Tanaka KiKinzoku (TKK), respectively. Furthermore, the results demonstrate that PtRu/TiO 2 /ONCNT-400 can serve as an efficient catalyst for MOR in DMFC.

36 MATERIALS SCIENCE↗

Oxidative Self-Assembly of Au/Ag/Pt Alloy Nanoparticles into High-Surface Area, Mesoporous, and Conductive Aerogels for Methanol Electro-oxidation

The ability to assemble nanoparticles (NPs) into functional nanostructures is critical for the advancement of nanoscience. However, common assembling techniques utilize organic ligands or biomolecules, which are detrimental for charge transport and interparticle coupling, which impede the efficient integration of low-dimensional properties. Herein, we report a methodology for the self-supported assembly of ultra-small (3-6 nm) Au/Ag/Pt alloy NPs into large, free-standing alloy superstructures (aerogels) that exhibit direct NP connectivity, high surface area (125 ± 0.43 to142 ± 0.93 m 2 /g) and mesoporosity (21.6 ± 2.2 nm), and superior electrocatalytic activity for methanol oxidation reaction (MOR). Precursor Au/Ag/Pt alloy NPs and hydrogels were synthesized via stepwise galvanic replacement reaction (GRR) of the glutathione (GSH)-coated Ag NPs, followed by oxidative removal of the surfactant ligands. The composition of alloy aerogels was tuned by varying the oxidant/GSH molar ratio, which governs the extent of Ag dealloying with in-situ generated HNO 3 and increases the exposure of Au and Pt on the aerogel surface. The alloy aerogels exhibit superior MOR mass activity, which is 21.4 and 2.5 times higher than those of the precursor NPs and commercial Pt (40 wt.%)/C electrocatalysts, respectively. The MOR surface-specific activity (MOR-SSA) of the aerogels was improved by >17% when the Pt content was increased from 22.4% to 31.2%. The aerogels exhibit improved electronic conductivity, enhanced tolerance for carbonaceous byproducts, and maintained ~94% of the initial MOR activity at -0.3 V for 24 h in an alkaline medium. In conclusion, the interconnected porous superstructure of the aerogel provides a facile conduit for molecules to reach the pristine active surface whereas the presence of oxophilic Au promotes the dissociative adsorption of methanol, enabling the Au/Ag/Pt alloy aerogel a high efficiency, durable electrocatalyst for next generation of energy conversion studies.

36 MATERIALS SCIENCE↗