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Results for “coordinate optimization”

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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Range optimization for a supersonic aircraft

Range optimal trajectories for an aircraft flying in the vertical plane are obtained from Pontryagin's Minimum Principle. Control variables are load factor n which appears nonlinearly in the equations of motion and throttle setting eta, which appears only linearly. Both controls are subject to fixed bounds, namely eta between values of 0 and 1 and absolute value of n not greater than n(max). Additionally, a dynamic pressure limit is imposed, which represents a first-order state-inequality constraint. For fixed flight time, fixed initial coordinates, and partially fixed final coordinates, the effect of the load factor limit absolute value of n not greater than n(max) is studied. Upon varying n(max), six different switching structures are obtained. All trajectories involve singular control along arcs with active dynamic pressure limit.

Seywald, Hans↗
DOE OSTI2020

Chemical Vapor Deposition for Atomically Dispersed and Nitrogen Coordinated Single Metal Site Catalysts

Abstract Atomically dispersed and nitrogen coordinated single metal sites (M‐N‐C, M=Fe, Co, Ni, Mn) are the popular platinum group‐metal (PGM)‐free catalysts for many electrochemical reactions. Traditional wet‐chemistry catalyst synthesis often requires complex procedures with unsatisfied reproducibility and scalability. Here, we report a facile chemical vapor deposition (CVD) strategy to synthesize the promising M‐N‐C catalysts. The deposition of gaseous 2‐methylimidazole onto M‐doped ZnO substrates, followed by an in situ thermal activation, effectively generated single metal sites well dispersed into porous carbon. In particular, an optimal CVD‐derived Fe‐N‐C catalyst exclusively contains atomically dispersed FeN 4 sites with increased Fe loading relative to other catalysts from wet‐chemistry synthesis. The catalyst exhibited outstanding oxygen‐reduction activity in acidic electrolytes, which was further studied in proton‐exchange membrane fuel cells with encouraging performance.

Liu, Shengwen↗
DOE OSTI2024

Critical role of solvation on CC13 porous organic cages for design of porous liquids

Efficient carbon capture requires the design of new materials with high CO 2 selectivity and gas adsorption capacity that can be incorporated into existing industrial processes. Porous liquids (PLs) are promising candidate materials that consist of a nanoporous host and a solvent forming a liquid with permanent porosity based on exclusion of the solvent from the interior of the nanoporous host. Stable PLs are based on solvent-nanoporous host interactions, which can be evaluated through molecular simulations. Here, time- and temperature-dependent density functional theory simulations were performed between four solvents, 2-bromophenol, 4-methylphenol, 2,4-dimethylphenol, and cyclohexanone and the CC13 porous organic cage (POC) as a prototypical PL composition. Overall, minimal reactions occurred in the PL including no changes in the POC structure. Additionally, POC-solvent coordination occurred through interactions of neighboring functional groups such as methyl/bromide and hydroxyl on the solvent molecules with the POC surface. Therefore, the location rather than the number of functional groups on the solvent molecule controls the POC-solvent interactions. Additionally, the POC pore window contracted or expanded up to 8% during solvation, which correlates with the experimental solubility and static solvent-POC binding, where solvents that caused less contraction of the POC pore window increased POC solubility. Finally, these results allow for the design of optimized POC-based PL compositions based on solvent-nanoporous host binding and variation in the pore window during solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Early Results from GLASS-JWST. II. NIRCam Extragalactic Imaging and Photometric Catalog

We present the reduced images and multiwavelength catalog of the first JWST NIRCam extragalactic observations from the GLASS Early Release Science Program, obtained as coordinated parallels of the NIRISS observations of the Abell 2744 cluster. Images in seven bands (F090W, F115W, F150W, F200W, F277W, F356W, and F444W) have been reduced using an augmented version of the official JWST pipeline; we discuss the procedures adopted to remove or mitigate defects in the raw images. We obtain a multiband catalog by means of forced aperture photometry on point-spread function (PSF)-matched images at the position of F444W-detected sources. The catalog is intended to enable early scientific investigations, and it is optimized for faint galaxies; it contains 6368 sources, with limiting magnitude 29.7 at 5 σ in F444W. We release both images and catalog in order to allow the community to become familiar with the JWST NIRCam data and evaluate their merit and limitations given the current level of knowledge of the instrument.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

A structural design decomposition method utilizing substructuring

A new method of design decomposition for structural analysis and optimization is described. For this method, the structure is divided into substructures where each substructure has its structural response described by a structural-response subproblem, and its structural sizing determined from a structural-sizing subproblem. The structural responses of substructures that have rigid body modes when separated from the remainder of the structure are further decomposed into displacements that have no rigid body components, and a set of rigid body modes. The structural-response subproblems are linked together through forces determined within a structural-sizing coordination subproblem which also determines the magnitude of any rigid body displacements. Structural-sizing subproblems having constraints local to the substructures are linked together through penalty terms that are determined by a structural-sizing coordination subproblem. All the substructure structural-response subproblems are totally decoupled from each other, as are all the substructure structural-sizing subproblems, thus there is significant potential for use of parallel solution methods for these subproblems.

Scotti, Stephen J.↗
DOE OSTI2021

Solid-State Synthesis of Highly Dispersed Nitrogen-Coordinated Single Iron Atom Electrocatalysts for Proton Exchange Membrane Fuel Cells

Fe–N–C with atomically dispersed Fe single atoms is the most promising candidate to replace platinum for the oxygen reduction reaction (ORR) in fuel cells. However, the conventional synthesis procedures require quantities solvents and metal precursors, sluggish adsorption process, and tedious washing, resulting in limited metal doping and uneconomical for large-scale production. Here, for the first time, Fe 2 O 3 is adopted as the Fe precursor to derive abundant single Fe atoms dispersed on carbon surfaces. The Fe–N–C catalyst synthesized by this simple method shows an excellent ORR activity with half-wave potentials of 0.82 and 0.90 V in acidic and alkaline solutions, respectively. A single fuel cell with an optimized Fe–N–C cathode shows a high peak power density of 0.84 W cm –2 . The solid-state transformation synthesis method developed in this study may shed light on mass production of single-atom-based catalysts.

25 ENERGY STORAGE↗
DOE OSTI2022

Ig-VAE: Generative modeling of protein structure by direct 3D coordinate generation

While deep learning models have seen increasing applications in protein science, few have been implemented for protein backbone generation—an important task in structure-based problems such as active site and interface design. We present a new approach to building class-specific backbones, using a variational auto-encoder to directly generate the 3D coordinates of immunoglobulins. Our model is torsion- and distance-aware, learns a high-resolution embedding of the dataset, and generates novel, high-quality structures compatible with existing design tools. We show that the Ig-VAE can be used with Rosetta to create a computational model of a SARS-CoV2-RBD binder via latent space sampling. We further demonstrate that the model’s generative prior is a powerful tool for guiding computational protein design, motivating a new paradigm under which backbone design is solved as constrained optimization problem in the latent space of a generative model.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Motion and force control of multiple robotic manipulators

This paper addresses the motion and force control problem of multiple robot arms manipulating a cooperatively held object. A general control paradigm is introduced which decouples the motion and force control problems. For motion control, different control strategies are constructed based on the variables used as the control input in the controller design. There are three natural choices; acceleration of a generalized coordinate, arm tip force vectors, and the joint torques. The first two choices require full model information but produce simple models for the control design problem. The last choice results in a class of relatively model independent control laws by exploiting the Hamiltonian structure of the open loop system. The motion control only determines the joint torque to within a manifold, due to the multiple-arm kinematic constraint. To resolve the nonuniqueness of the joint torques, two methods are introduced. If the arm and object models are available, an optimization can be performed to best allocate the desired and effector control force to the joint actuators. The other possibility is to control the internal force about some set point. It is shown that effective force regulation can be achieved even if little model information is available.

Wen, John T.↗
DOE OSTI2024

A sustainable cobalt separation with validation by techno-economic analysis and life-cycle assessment

Sustainable, cost-effective cobalt/nickel separations chemistry contributes to the realization of economically competitive lithium-ion battery recycling, as well as primary mining of cobalt and nickel. Such improvements can address supply chain challenges for cobalt, a critical element. Herein, we disclose a simple method for separating Co/Ni by second coordination-sphere molecular recognition. Selective cobalt precipitation is achieved using carbonate ions in an ammonia solution due to the outer-sphere, hydrogen bonding interactions between [Co(NH 3 ) 6 ] 3+ and CO 3 2− , evaluated with density functional theory calculations. We demonstrate this method on mixtures of Co/Ni chlorides comprising a 10-fold excess of Ni and provide comparisons with ore-processing systems. High purities (99.4(3)% Co; 98.2(4)% Ni) and recoveries (77(8)% Co; ∼100% Ni) were observed for both Co- and Ni-enriched products using optimized conditions. In conclusion, this method is potentially economically competitive based on initial techno-economic analysis (TEA) and life-cycle assessment (LCA) that also illustrate advantages in terms of sustainability.

cobalt↗
DOE OSTI2023

Electrolyte-Induced Restructuring of Acid-Stable Oxygen Evolution Catalysts

Crystalline metal oxide catalysts operating under oxygen evolution reaction (OER) conditions invariably restructure, resulting in active sites with hydroxo/oxo species in an amorphous environment. An increase in the population of terminal hydroxo/oxo species (i.e., edge sites) facilitates proton-coupled electron-transfer (PCET) kinetics for oxygen generation and thus improves catalyst competency. While amorphous films benefit from a greater density of active sites, they suffer from diminished charge transport as compared to that of extended crystalline lattices. Managing this amorphous–crystalline dichotomy is essential when designing OER catalysts, which we highlight with the examination of electrodeposited PbO x materials, which historically are very poor OER catalysts. Along these lines, the presence of phosphate during PbO x electrodeposition truncates the growth of an extended lattice owing to its strong bonding to oxide surfaces to afford an amorphous catalyst film (A-PbO x ) with significant charge-transfer resistance (138 ± 42 Ω) and poor OER kinetics (420 ± 105 mV dec –1 Tafel slope). Conversely, electrodeposition of Pb 2+ in the presence of less coordinating electrolytes such as nitrate affords crystalline β-PbO2 with improved charge-transfer resistance (42.6 ± 1.1 Ω), though still poor OER kinetics (134 ± 36 mV dec –1 Tafel slope). By operating amorphous A-PbOx in less coordinating electrolytes, however, a new partially crystalline material can be generated (μc-PbO x ) with further reduced charge-transfer resistance (33.0 ± 1.4 Ω) and improved OER kinetics (70 ± 15 mV dec –1 Tafel slope). The enhanced OER activity of μc-PbO x is the result of coupling the high edge-site population of an amorphous PbOx phase with crystalline-like charge transport properties. Finally, the ability to use an electrolyte to induce OER activity in an inactive amorphous form of PbO x highlights the benefits of optimizing the amorphous–crystalline phase compositions in the design of active OER catalysts.

catalysts↗
DOE OSTI2022

Hydrogen bonds and dispersion forces serving as molecular locks for tailored Group 11 bis(amidine) complexes

A flexible polydentate bis(amidine) ligand LH 2 , LH 2 = {CH 2 NH( t Bu)C=N-2-(6-MePy)} 2 , operates as a molecular lock for various coinage metal fragments and forms the dinuclear complexes [LH 2 (MCl) 2 ], M = Cu (1), Au (2), the coordination polymer [{(LH 2 ) 2 (py) 2 (AgCl) 3 }(py) 3 ] n (3), and the dimesityl-digold complex [LH 2 (AuMes) 2 ] (4) by formal insertion of MR fragments (M = Cu, Ag, Au; R = Cl, Mes) into the N–H∙∙∙N hydrogen bonds of LH 2 in yields of 43–95%. Complexes 1, 2, and 4 adopt C 2 -symmetrical structures in the solid state featuring two interconnected 11-membered rings that are locked by two intramolecular N–H∙∙∙R–M hydrogen bonds. QTAIM analyses of the computational geometry-optimized structures 1a, 2a, and 4a reveal 13, 11, and 22 additional bond critical points, respectively, all of which are related to weak intramolecular attractive interactions, predominantly representing dispersion forces, contributing to the conformational stabilization of the C2-symmetrical stereoisomers in the solid state. Variable-temperature 1 H NMR spectroscopy in combination with DFT calculations indicate a dynamic conformational interconversion between two C 2 -symmetrical ground state structures in solution (ΔG ‡ c = 11.1–13.8 kcal mol –1 ), which is accompanied by the formation of an intermediate possessing C i symmetry that retains the hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structures of RNA ligase RtcB in complexes with divalent cations and GTP

Pyrococcus horikoshii (Pho) RtcB exemplifies a family of binuclear transition metal- and GTP-dependent RNA ligases that join 3'-phosphate and 5'-OH ends via RtcB-(histidinyl-N)–GMP and RNA 3' pp 5' G intermediates. We find that guanylylation of PhoRtcB is optimal with manganese and less effective with cobalt and nickel. Zinc and copper are inactive and potently inhibit manganese-dependent guanylylation. We report crystal structures of PhoRtcB in complexes with GTP and permissive (Mn, Co, Ni) or inhibitory (Zn, Cu) metals. Zinc and copper occupy the M1 and M2 sites adjacent to the GTP phosphates, as do manganese, cobalt, and nickel. The identity/positions of enzymic ligands for M1 (His234, His329, Cys98) and M2 (Cys98, Asp95, His203) are the same for permissive and inhibitory metals. The differences pertain to: (i) the coordination geometries and phosphate contacts of the metals; and (ii) the orientation of the His404 nucleophile with respect to the GTP α-phosphate and pyrophosphate leaving group. M2 metal coordination geometry correlates with metal cofactor activity, whereby inhibitory Zn2 and Cu2 assume a tetrahedral configuration and contact only the GTP γ-phosphate, whereas Mn2, Co2, and Ni2 coordination complexes are pentahedral and contact the β- and γ-phosphates. The His404-Nε–Pα–O(α-β) angle is closer to apical in Mn (179°), Co (171°), and Ni (169°) structures than in Zn (160°) and Cu (155°) structures. The octahedral Mn1 geometry in our RtcB•GTP•Mn 2+ structure, in which Mn1 contacts α-, β-, and γ-phosphates, transitions to a tetrahedral configuration after formation of RtcB•(His404)–GMP•Mn 2+ and departure of pyrophosphate.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Basic research for the geodynamics program

Some objectives of this geodynamic program are: (1) optimal utilization of laser and VLBI observations as reference frames for geodynamics, (2) utilization of range difference observations in geodynamics, and (3) estimation techniques in crustal deformation analysis. The determination of Earth rotation parameters from different space geodetic systems is studied. Also reported on is the utilization of simultaneous laser range differences for the determination of baseline variation. An algorithm for the analysis of regional or local crustal deformation measurements is proposed along with other techniques and testing procedures. Some results of the reference from comparisons in terms of the pole coordinates from different techniques are presented.

Source record↗
NASA NTRS2002

A Lightning Channel Retrieval Algorithm for the North Alabama Lightning Mapping Array (LMA)

A new multi-station VHF time-of-arrival (TOA) antenna network is, at the time of this writing, coming on-line in Northern Alabama. The network, called the Lightning Mapping Array (LMA), employs GPS timing and detects VHF radiation from discrete segments (effectively point emitters) that comprise the channel of lightning strokes within cloud and ground flashes. The network will support on-going ground validation activities of the low Earth orbiting Lightning Imaging Sensor (LIS) satellite developed at NASA Marshall Space Flight Center (MSFC) in Huntsville, Alabama. It will also provide for many interesting and detailed studies of the distribution and evolution of thunderstorms and lightning in the Tennessee Valley, and will offer many interesting comparisons with other meteorological/geophysical wets associated with lightning and thunderstorms. In order to take full advantage of these benefits, it is essential that the LMA channel mapping accuracy (in both space and time) be fully characterized and optimized. In this study, a new revised channel mapping retrieval algorithm is introduced. The algorithm is an extension of earlier work provided in Koshak and Solakiewicz (1996) in the analysis of the NASA Kennedy Space Center (KSC) Lightning Detection and Ranging (LDAR) system. As in the 1996 study, direct algebraic solutions are obtained by inverting a simple linear system of equations, thereby making computer searches through a multi-dimensional parameter domain of a Chi-Squared function unnecessary. However, the new algorithm is developed completely in spherical Earth-centered coordinates (longitude, latitude, altitude), rather than in the (x, y, z) cartesian coordinates employed in the 1996 study. Hence, no mathematical transformations from (x, y, z) into spherical coordinates are required (such transformations involve more numerical error propagation, more computer program coding, and slightly more CPU computing time). The new algorithm also has a more realistic definition of source altitude that accounts for Earth oblateness (this can become important for sources that are hundreds of kilometers away from the network). In addition, the new algorithm is being applied to analyze computer simulated LMA datasets in order to obtain detailed location/time retrieval error maps for sources in and around the LMA network. These maps will provide a more comprehensive analysis of retrieval errors for LMA than the 1996 study did of LDAR retrieval errors. Finally, we note that the new algorithm can be applied to LDAR, and essentially any other multi-station TWA network that depends on direct line-of-site antenna excitation.

Koshak, William↗
DOE OSTI2023

Resilient Distribution System Restoration with Equitable Load Shedding

A methodology is proposed for the improvement of electric distribution system resilience to high-impact, low-probability catastrophic events. An approach for dynamic network reconfiguration and coordination of distributed energy resources is introduced to assist in restoration efforts. The problem is formulated as a mixed-integer linear program that minimizes generation costs, the cost of lost load, and costs associated with equitable load shedding, while respecting operational limits of generation, loads, and the network. Constraints are imposed on binary switching variables to ensure equitable load shedding in emergency situations. Numerical validation of the proposed approach is conducted on an example distribution feeder, and case studies are performed to analyze the impact of various parameters in the optimization problem formulation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Securely Aggregated Coded Matrix Inversion

Coded computing is a method for mitigating straggling workers in a centralized computing network, by using erasure-coding techniques. Federated learning is a decentralized model for training data distributed across client devices. In this work we propose approximating the inverse of an aggregated data matrix, where the data is generated by clients; similar to the federated learning paradigm, while also being resilient to stragglers. To do so, we propose a coded computing method based on gradient coding. We modify this method so that the coordinator does not access the local data at any point; while the clients access the aggregated matrix in order to complete their tasks. Here, the network we consider is not centrally administrated, and the communications which take place are secure against potential eavesdroppers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗