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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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Optimizing Microenvironment of Asymmetric N,S-Coordinated Single-Atom Fe via Axial Fifth Coordination toward Efficient Oxygen Electroreduction

We report single-atom catalysts (SACs) are attractive candidates for oxygen reduction reaction (ORR). The catalytic performances of SACs are mainly determined by the surrounding microenvironment of single metal sites. Microenvironment engineering of SACs and understanding of the structure–activity relation-ship is critical, which remains challenging. Herein, a self-sacrificing strategy is developed to synthesize asymmetric N,S-coordinated single-atom Fe with axial fifth hydroxy (OH) coordination (Fe-N 3 S 1 OH) embedded in N,S codoped porous carbon nanospheres (Fe-N/S-C). Such unique penta-coordination microenvironment is determined by cutting-edge techonologies aiding of systematic simulations. The as-obtained Fe-;N/S-C exhibits superior catalytic ORR activity, and showcases a half-wave potential of 0.882 V surpassing the benchmark Pt/C. Moreover, theoretical calculations confirmed the axial OH in Fe-N 3 S 1 OH can optimize 3d orbitals of Fe center to strengthen O 2 adsorption and enhance O 2 activation on Fe site, thus reducing the ORR barrier and accelerating ORR dynamics. Furthermore, Fe-N/S-C containing H 2 -O 2 fuel cell performs a high peak power density of 512 mW cm -2 , and Fe-N/S-C based Zn-air batteries show the peak power density of 203 and 49 mW cm -2 in liquid and flexible all-solid-state configurations, respectively. This study offers a new platform for fundamentally understand the axial fifth coordination in asymmetrical planar single-atom metal sites for electrocatalysis.

microenvironment↗
DOE OSTI2019

Seven Coordinated Molecular Ruthenium–Water Oxidation Catalysts: A Coordination Chemistry Journey: Focus Review

Molecular water oxidation catalysis is a field that has experienced an impressive development over the past decade mainly fueled by the promise of generation of a sustainable carbon neutral fuel society, based on water splitting. Most of these advancements have been possible thanks to the detailed understanding of the reactions and intermediates involved in the catalytic cycles. Today’s best molecular water oxidation catalysts reach turnover frequencies that are orders of magnitude higher than that of the natural oxygen evolving center in photosystem II. These catalysts are based on Ru complexes where at some stage, the first coordination sphere of the metal center becomes seven coordinated. The key for this achievement is largely based on the use of adaptative ligands that adjust their coordination mode depending on the structural and electronic demands of the metal center at different oxidation states accessed within the catalytic cycle. Here, this Review covers the latest and most significant developments on Ru complexes that behave as powerful water oxidation catalysts and where at some stage the Ru metal attains coordination number 7. Further it provides a comprehensive and rational understanding of the different structural and electronic factors that govern the behavior of these catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Generalized Boozer coordinates: A natural coordinate system for quasisymmetry

We prove the existence of a straight-field-line coordinate system we call generalized Boozer coordinates. This coordinate system exists for magnetic fields with nested toroidal flux surfaces provided ∮ d l / B   ( j · ∇ ψ ) = 0 , where symbols have their usual meaning, and the integral is taken along closed magnetic field lines. All quasisymmetric fields, regardless of their associated form of equilibria, must satisfy this condition. This coordinate system presents itself as a convenient form to describe general quasisymmetric configurations and their properties. Insight can be gained analytically into the difference between strong and weak forms of quasisymmetry, as well as axisymmetry, and the interaction of quasisymmetry with different forms of equilibria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Resilience of the Electric Grid Through Trustable IoT-Coordinated Assets

The electricity grid has evolved from a physical system to a cyberphysical system with digital devices that perform measurement, control, communication, computation, and actuation. The increased penetration of distributed energy resources (DERs) including renewable generation, flexible loads, and storage provides extraordinary opportunities for improvements in efficiency and sustainability. However, they can introduce new vulnerabilities in the form of cyberattacks, which can cause significant challenges in ensuring grid resilience. We propose a framework in this paper for achieving grid resilience through suitably coordinated assets including a network of Internet of Things devices. A local electricity market is proposed to identify trustable assets and carry out this coordination. Situational Awareness (SA) of locally available DERs with the ability to inject power or reduce consumption is enabled by the market, together with a monitoring procedure for their trustability and commitment. With this SA, we show that a variety of cyberattacks can be mitigated using local trustable resources without stressing the bulk grid. Multiple demonstrations are carried out using a high-fidelity cosimulation platform, real-time hardware-in-the-loop validation, and a utility-friendly simulator.

distributed energy resources↗
DOE OSTI2023

Design Considerations of a Coordinative Demand Charge Mitigation Strategy

This paper presents a coordinative demand charge mitigation (DCM) strategy for reducing electricity consumption during system peak periods. Available DCM resources include batteries, diesel generators, controllable loads, and conservation voltage reduction. All resources are directly controlled by load serving entities. A mixed integer linear programming based energy management algorithm is developed to optimally coordinate of DCM resources considering the load payback effect. To better capture system peak periods, two different kinds of load forecast are used: the day-ahead load forecast and the peak-hour probability forecast. Five DCM strategies are compared for reconciling the discrepancy between the two forecasting results. The DCM strategies are tested using actual utility data. Simulation results show that the proposed algorithm can effectively mitigate the demand charge while preventing the system peak from being shifted to the payback hours. We also identify the diminishing return effect, which can help load serving entities optimize the size of their DCM resources.

Hu, Rongxing↗
DOE OSTI2016

A customizable model for chronic disease coordination: Lessons learned from the coordinated chronic disease program

In 2012, the Centers for Disease Control and Prevention provided funding and technical assistance to all states and territories to implement the Coordinated Chronic Disease Program, marking the first time that all state health departments had federal resources to coordinate chronic disease prevention and control programs. This article describes lessons learned from this initiative and identifies key elements of a coordinated approach. We analyzed 80 programmatic documents from 21 states and conducted semistructured interviews with 7 chronic disease directors. Six overarching themes emerged: 1) focused agenda, 2) identification of functions, 3) comprehensive planning, 4) collaborative leadership and expertise, 5) managed resources, and 6) relationship building. Furthermore, these elements supported 4 essential activities: 1) evidence-based interventions, 2) strategic use of staff, 3) consistent communication, and 4) strong program infrastructure. On the basis of these elements and activities, we propose a conceptual model that frames overarching concepts, skills, and strategies needed to coordinate state chronic disease prevention and control programs.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1980

Documentation of program COORDC to generate and coordinate system for 3D corners with or without fillet using body fitted curvilinear coordinates, part 2

The computer program COORDC generates a body fitted curvilinear coordinate system for corner geometry with or without corner fillets. It is assumed that at any given xi, x remains constant; consequently the only variation is in y and z. It is also assumed that for all xi's in the physical plane the coordinate system in y-z plane is similar. This enables solution of coordinate system for one particular xi = 1 (x for xi = 1 is arbitrarily chosen to be 0.0) and the solution for all other xi plane can be easily specified once the coordinates in the physical plane on the line 1 or = to xi or = to IMAX, eta = 1, zeta = 1 are specified.

Kumar, D.↗
NASA NTRS1988

Calculating Robot-Joint Coordinates From Image Coordinates

Detailed knowledge of robot joints not required. Algorithm generates approximate mathematical models of coordinates of joints of robot as functions of coordinates of points in images of work region viewed by television cameras. Joint coordinates necessary to position and orient end effector calculated by mathematical models fitted to experimentally determined data on positions, orientations, and joint coordinates. Generates models as functions of desired location of end effector of robot. Does not require priori knowledge of kinematic equations of robot.

Source record↗
NASA NTRS1993

Comparison of coordinate-invariant and coordinate-aligned upwinding for the Euler equations

A floating-shock fitting method for the Euler equations has been developed that uses one-sided spatial differences along and across streamlines. This method has been applied to unsteady shocked flow in a duct with a ramp, to supercritical flow over a circular cylinder, and to transonic flow over airfoils. Compared to methods using coordinate-aligned upwind differencing, the coordinate-invariant upwinding generally required fewer grid points to produce crisp shocks and shears. For transonic airfoils, coordinate-invariant upwind differencing advances the agreement between computations and experiment, and it reduces the grid dependency of the computed results for strong shocks. The computational expenditure is comparable to that of coordinate-aligned upwind methods for the Euler equations.

Hartwich, Peter M.↗
NASA NTRS2010

Precision Effects for Solar Image Coordinates Within the FITS World Coordinate System

The FITS world coordinate system (WCS) provides a number of tools for precisely specifying the spatial coordinates of an image. Many of the finer details that the WCS addresses have not historically been taken into account in solar image processing. This paper examines various effects which can affect the expression of coordinates in FITS headers, to determine under what conditions such effects need to be taken into account in data analysis, and under what conditions they can be safely ignored. Effects which are examined include perspective, parallax, spherical projection, optical axis determination, speed-of-light effects, stellar aberration, gravitational deflection, and scattering and refraction at radio wavelengths. Purely instrumental effects, such as misalignment or untreated optical aberrations, are not considered. Since the value of the solar radius is an experimental quantity, the effect of adopting a specific radius value is also examined. These effects are examined in the context of a previous paper outlining a WCS standard for encoding solar coordinates in FITS files. Aspects of that previous paper are clarified and extended in the present work.

Thompson, W. T.↗
DOE OSTI2020

Trivalent f-Element Squarates, Squarate-Oxalates, and Cationic Materials, and the Determination of the Nine-Coordinate Ionic Radius of Cf(III)

The synthesis, structure, and solid-state UV–vis–NIR spectroscopy of four new f-element squarates, M 2 (C 4 O 4 ) 3 (H 2 O) 4 (M = Eu, Am, Cf) and Sm(C 4 O 4 )(C 4 O 3 OH)(H 2 O) 2 ·0.5H 2 O, four new cationic lanthanide squarate chlorides, [M 4 (C 4 O 4 ) 5 (H 2 O) 12 ]Cl 2 ·5H 2 O (M = Eu, Dy, Ho Er), and two new actinide squarate oxalates, M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 (M = Am, Cf), are presented. All of the metal centers are trivalent. Single-crystal X-ray diffraction analysis reveals that M 2 (C 4 O 4 ) 3 (H 2 O) 4 and Sm(C 4 O 4 )(C 4 O 3 OH)(H 2 O) 2 ·0.5H 2 O have a two-dimensional sheet structure constructed from MO 7 (H 2 O) 2 monocapped square-antiprismatic (coordination number (CN) = 9) metal centers and SmO 6 (H 2 O) 2 square-antiprismatic (CN = 8) metal centers, respectively, whereas M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 have a three-dimensional (3D) structure constructed from MO 7 (H 2 O) 2 monocapped square-antiprismatic (CN = 9) metal centers. Additionally, the cationic framework materials [M 4 (C 4 O 4 ) 5 (H 2 O) 12 ]Cl 2 ·5H 2 O have a 3D structure constructed from two crystallographically unique MO 5 (H 2 O) 3 square-antiprismatic (CN = 8) metal centers. In these structures, the squarate ligands bind to the metal centers with varying coordination modes and denticities. The results of this study provide another example of the nonparallel chemistry between the lanthanides and transplutonium elements. From the crystallographic data for the isotypic series M 2 (C 4 O 4 ) 3 (H 2 O) 4 (M = La–Nd, Sm, Eu) and the linear regression fit to a plot of the unit cell volume as a function of the cube of the ionic radius, the nine-coordinate ionic radius of Cf 3+ was determined to be 1.127 ± 0.003 Å. Lastly, computational analysis of the americium and californium complexes M 2 (C 4 O 4 ) 3 (H 2 O) 4 and M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 reveals three important attributes: (i) the 5f orbitals are nonbonding in all cases, with the bonding differences occurring with the empty 6d orbitals; (ii) the Cf complexes exhibit more covalent character than their Am counterparts; and (iii) there is more covalent character in the squarate-oxalate complexes than in the squarate complexes.

Crystallography↗