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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Twinning in fcc lattice creates low-coordinated catalytically active sites in porous gold

We describe a new mechanism for creation of catalytically active sites in porous gold. Samples of porous gold prepared by de-alloying Al{sub 2}Au exhibit a clear correlation between the catalytic reactivity towards CO oxidation and structural defects in the fcc lattice of Au. We have found that on the stepped (211) surfaces quite common twin boundary defects in the bulk structure of porous gold can form long close-packed rows of atoms with the coordination number CN = 6. DFT calculations confirm that on these low-coordinated Au sites dioxygen chemisorbs and CO oxidation can proceed via the Langmuir–Hinshelwood mechanism with the activation energy of 37 kJ/mol or via the CO–OO intermediate with the energy barrier of 19 kJ/mol. The existence of the twins in porous gold is stabilized by the surface energy.

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

Geometry optimization speedup through a geodesic approach to internal coordinates

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Overall, our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Boron coordination change in barium borate melts and glasses and its contribution to configurational heat capacity, entropy, and fragility

High-energy x-ray diffraction from molten and glassy BaB 2 O 4 and BaB 4 O 7 has been performed using aerodynamic levitation and laser heating over a wide range of temperatures. Remarkably, even in the presence of a heavy metal modifier dominating x-ray scattering, it was possible to extract accurate values for the tetrahedral, sp 3 , boron fraction, N 4 , which declines with increasing temperature, using bond valence-based mapping from the measured mean B–O bond lengths while accounting for vibrational thermal expansion. These are used within a boron-coordination-change model to extract enthalpies, ΔH, and entropies, ΔS, of isomerization between sp 2 and sp 3 boron. The results for BaB 4 O 7 , ΔH = 22(3) kJ mol -1 boron, ΔS = 19(2) J mol -1 boron K -1 , agree quantitatively with those found previously for Na 2 B 4 O 7 . Analytical expressions for N 4 (J, T) and associated configurational heat capacity, $C_{P}^{conf}$(J, T), and entropy, S conf (J, T), contributions are extended to cover a wide composition range 0 ≤ J = BaO/B 2 O 3 ≤ 3 using a model for ΔH(J) and ΔS(J) derived empirically for lithium borates. Maxima in the $C_{P}^{conf}$(J, T g ) and fragility index contributions are thereby predicted for J ≲ 1, higher than the maximum observed and predicted in N 4 (J, T g ) at J ≃ 0.6. We discuss the utility of the boron-coordination-change isomerization model in the context of borate liquids containing other modifiers and the prospect of neutron diffraction to aid in empirical determinations of modifier-dependent effects, illustrated by new neutron diffraction data on Ba 11 B 4 O 7 glass, its well-known α-polymorph, and lesser-known δ-phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A three-coordinate system (ecliptic, galactic, ISMF) spectral analysis of heliospheric ENA emissions using CASSINI/INCA measurements

In the present study, we use all-sky energy-resolved energetic neutral atom (ENA) maps obtained by the Ion and Neutral CAmera (INCA) instrument on board Cassini that correspond to the time period from 2003 to 2009, in four discrete energy passbands (∼5.4 to ∼55 keV), to investigate the geometrical characteristics of the belt (a broad band of emission in the sky). The heliospheric ENA emissions are mapped in three different coordinate systems (ecliptic, Galactic, and interstellar magnetic field (ISMF)), and spectral analyses are performed to further examine the belt's possible energy dependence. Our conclusions are summarized as follows: (1) the high flux ENA belt identified in the energy range of 8-42 keV is moderately well organized in Galactic coordinates, as the ENA minima appear in the vicinity of the north and south Galactic poles; (2) using minimization criteria ( B · R ∼ 0), the deviation of the ENA emissions from the equator is effectively minimized in a rotated frame, which we interpret as ISMF, where its north pole points toward 190° ecliptic longitude and 15° ecliptic latitude; (3) ENA spectra show a power-law form in energy that can be fitted with a single function presenting higher spectral slopes in the belt region and lower outside (3.4 < γ < 4.4); (4) the spectra are almost indistinguishable between the tail and the nose regions, i.e., no noticeable asymmetry is observed; (5) the consistency of the ENA distributions as a function of latitude among the different INCA channels indicates that the morphology of the belt (peak, width, and structure) is nearly energy independent from 8 keV to 30 keV (minor deviations start to appear at >35 keV); and (6) in the low count rate regions, the long-term ENA count rate profiles do not match the measured cosmic ray profiles, indicating that even the minimum ENA emissions detected by INCA are foreground ENAs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Computation of generalised magnetic coordinates asymptotically close to the separatrix

Integrals to calculate generalised magnetic coordinates from an input magnetic flux function asymptotically close to the separatrix are presented, and implemented in the GPEC/DCON code suite. These integrals allow characterisation of the magnetic equilibrium of a diverted tokamak, in magnetic coordinates, arbitrarily close to the last closed flux surface, avoiding the numerical issues associated with calculating diverging field-line integrals near a magnetic x-point. Finally, these methods may assist ongoing efforts to develop robust asymptotic equilibrium behaviour for spectral 3D MHD codes at the separatrix.

equilibrium edge truncation↗
DOE OSTI2015

Conformal Fermi Coordinates

Fermi Normal Coordinates (FNC) are a useful frame for isolating the locally observable, physical effects of a long-wavelength spacetime perturbation. Their cosmological application, however, is hampered by the fact that they are only valid on scales much smaller than the horizon. We introduce a generalization that we call Conformal Fermi Coordinates (CFC). CFC preserve all the advantages of FNC, but in addition are valid outside the horizon. They allow us to calculate the coupling of long- and short-wavelength modes on all scales larger than the sound horizon of the cosmological fluid, starting from the epoch of inflation until today, by removing the complications of the second order Einstein equations to a large extent, and eliminating all gauge ambiguities. As an application, we present a calculation of the effect of long-wavelength tensor modes on small scale density fluctuations. We recover previous results, but clarify the physical content of the individual contributions in terms of locally measurable effects and ''projection'' terms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Geodesic-light-cone coordinates and the Bianchi I spacetime

The geodesic-light-cone (GLC) coordinates are a useful tool to analyse light propagation and observations in cosmological models. In this article, we propose a detailed, pedagogical, and rigorous introduction to this coordinate system, explore its gauge degrees of freedom, and emphasize its interest when geometric optics is at stake. We then apply the GLC formalism to the homogeneous and anisotropic Bianchi I cosmology. More than a simple illustration, this application (i) allows us to show that the Weinberg conjecture according to which gravitational lensing does not affect the proper area of constant-redshift surfaces is significantly violated in a globally anisotropic universe; and (ii) offers a glimpse into new ways to constrain cosmic isotropy from the Hubble diagram.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Structural characterization of a new samarium–sodium heterometallic coordination polymer

Lanthanide-containing materials are of interest in the field of crystal engineering because of their unique properties and distinct structure types. In this context, a new samarium–sodium heterometallic coordination polymer, poly[tetrakis(μ 2 -2-formyl-6-methoxyphenolato)samarium(III)sodium(I)], {[SmNa(C 8 H 7 O 3 ) 4 ]·solvent} n ( Sm-1 ), was synthesized and crystallized via slow evaporation from a mixture of ethanol and acetonitrile. The compound features alternating Sm III and Na I ions, which are linked by ortho -vanillin ( o -vanillin) ligands to form a mono-periodic chain-like coordination polymer. The chains propagate along the [001] direction. Residual electron density of disordered solvent molecules in the void space could not be reasonably modeled, thus the SQUEEZE function was applied. The structural, vibrational, and optical properties are reported.

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

Dynamic Economic Dispatch Considering Transmission–Distribution Coordination and Automatic Regulation Effect

With the rapid increase of renewable energy sources, the variability and uncertainty in power systems are significantly increased, and the power system operation is facing more and more challenges. In the traditional dynamic economic dispatch (DED) of transmission systems, the frequency and voltage regulation effects are not actively utilized. In addition, the transmission systems and distribution systems are optimized separately; the transmission–distribution coordination effect is not considered. In this article, a new DED is proposed. The optimal scheduling results are obtained by making a balance between operating cost and reliability cost. Both the automatic regulation effect and transmission–distribution coordination effect are explored and exploited in terms of the equivalent reserve, which can reduce the reserve provided by generating units, and can further enhance the security and economics of power system operation. The validity and effectiveness of the proposed model are illustrated by case studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Distribution Feeder-Scale Fast Frequency Response via Optimal Coordination of Net-load Resources Part I: Solution Design

This work is the first of a two-part series that develops and experimentally demonstrates a first-of-its-kind hierarchical control solution for optimally dispatching thousands of deferrable loads and distributed energy resources (DERs) across a distribution feeder to provide fast frequency response (FFR) within 500 ms to the bulk power system. This approach rapidly coordinates resources online after a frequency event occurs, allowing fast-changing, behind-the-meter (BTM) resources to be incorporated and aggregate FFR power set points to be achieved more quickly and accurately than existing approaches. We also present a solution for determining the optimal amount of headroom to operate solar inverters with to minimize opportunity cost while ensuring the FFR response viability of a building with the inverter and deferrable loads. In Part I, we develop practical algorithms for fast, cost-based optimal dispatch at multiple aggregation scales (single building, multiple buildings, and full distribution feeder), establish their optimality, and demonstrate via simulation that they are faster than state-of-the-art, coordinated frequency response approaches. In Part II, the entire platform is implemented and experimentally verified using a unique power hardware-in-the-loop demonstration, including more than 100 powered loads and DERs connected to a real-world distribution network model and over 10,000 net-load resources dispatched.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Evaluation of Aggregated EV Flexibility With TSO-DSO Coordination

Electric vehicles (EVs) are becoming a promising source of grid ancillary services due to the temporal and spatial charging flexibility, quick response and storage capability. Such advantages are increasing with government policy promotion and technology improvement. However, the exploration of EV flexibility requires the coordination of both transmission system operators (TSOs) and distribution system operators (DSOs), to ensure the safe and reliable operation of power network. In this paper, we propose a coordinated evaluation method that determines the optimal utilization of EV temporal flexibility without compromising EV owners’ usage. At the distribution level, DSOs first evaluate EV aggregators’ operational boundaries to exploit distribution level services. At the transmission level, TSOs then determine EV charging schedules and ancillary service capacity simultaneously, taking into account the requirement from DSOs. Here, we validate the model in a case study using the IEEE 123 node test feeder and EV charging sessions obtained from a transportation simulation tool that uses real-world data.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Coordination and Convening of the 2016 Arctic Science Summit Week

The Arctic Science Summit Week, Arctic Observing Summit, Arctic Council Senior Arctic Officials, Model Arctic Council, and International Arctic Assembly were convened on the campus of the University of Alaska Fairbanks with great productivity and satisfaction of the participants. We were pleased to welcome over 1000 participants from 30 different nations and over 130 different institutions. The organization and execution of these meetings was extensive and complex involving more than 250 coordinators, volunteers and contributors from across Alaska. The participants were enthusiastic in their praise of the content and accomplishments of the meeting, but they were equally happy about the genuine welcome offered to our guests by the people of Alaska. Hosting a complex event such as this summit required an army of supporting services and we were blessed to have volunteers from Fairbanks, North Pole, Anchorage and other communities throughout Alaska helping us meet these needs. This truly was an event hosted by the people of Alaska. The significance of these events cannot be overstated. The US and global communities are finally coming to the realization of the important role that the Arctic plays in international politics, economics, and science. The Arctic has experienced tremendous changes in recent years, offering new opportunities that may be addressed through international collaborations, and serious challenges that must be addressed through active investment, adaptation and national and international coordination. Over 10% of the meeting participants were indigenous peoples, from indigenous organizations or hailed from small remote communities. This is still lower than we had hoped, but it is greater participation than similar meetings have experienced in the past. It is through such engagement that we can attack problems related to the changing environment, stagnant economies, and social ills.

42 ENGINEERING↗
DOE OSTI2018

IAEA Coordinated Research Project on HTGR Physics, Thermal-Hydraulics, and Depletion Uncertainty Analysis Prismatic HTGR Benchmark Specification: Phase II

In February 2009, the Technical Working Group on Gas Cooled Reactors of the International Atomic Energy Agency (IAEA) recommended that the proposed Coordinated Research Project (CRP) on the High-Temperature Gas Cooled Reactor (HTGR) Uncertainty Analysis in Modeling (UAM) be implemented. This CRP is a continuation of the previous IAEA and Organisation for Economic Cooperation and Development (OECD)/Nuclear Energy Agency (NEA) international activities on verification and validation of available analytical capabilities for HTGR simulation for design and safety evaluations. Within the framework of these activities different numerical and experimental benchmark problems were performed, and insight was gained about specific physics phenomena and the adequacy of analysis methods. Because the prismatic design specification included in this report is based directly on the OECD/NEA Modular HTGR (MHTGR) 350 MW benchmark, participants in both activities can leverage their core models developed for the OECD/NEA benchmark for this CRP benchmark with only minor changes. The CRP on the HTGR UAM Phase II specifications is also directly linked to the Phase I specification document, since the core models required for Phase II exercises are constructed using the lattice models and cross-section libraries developed for Phase 1. It was decided at the Third Research Coordination Meeting (RCM) in May 2017 that the initial scope of CRP activities will be reduced to match the formally approved remaining contract period (June 2019), as well as limited funding and resource availability. A summary of the revised Phases I–IV exercise definitions is provided here.

42 ENGINEERING↗
DOE OSTI2017

Coordinated Control of Wind Turbine and Energy Storage System for Reducing Wind Power Fluctuation

This paper proposes a method for the coordinated control of a wind turbine and an energy storage system (ESS). Because wind power (WP) is highly dependent on wind speed, which is variable, severe stability problems can be caused in power systems, especially when the WP has a high penetration level. To solve this problem, many power generation corporations or grid operators have begun using ESSs. An ESS has very quick response and good performance for reducing the impact of WP fluctuation; however, its installation cost is high. Therefore, it is important to design the control algorithm by considering both the ESS capacity and WP fluctuation. Thus, we propose a control algorithm to mitigate the WP fluctuation by using the coordinated control between the wind turbine and the ESS by considering the ESS capacity and the WP fluctuation. Using de-loaded control, according to the WP fluctuation and ESS capacity, we can expand the ESS lifespan and improve grid reliability by avoiding the extreme value of state of charge (SoC) (i.e., 0 or 1 pu). The effectiveness of the proposed method was validated via MATLAB/Simulink by considering a small power system that includes both a wind turbine generator and conventional generators that react to system frequency deviation. We found that the proposed method has better performance in SoC management, thereby improving the frequency regulation by mitigating the impact of the WP fluctuation on the small power system.

17 WIND ENERGY↗
NASA NTRS1965

Dipolar coordinates

Derivation of dipolar coordinates and basic vector formulas in dipolar coordinate system - application to magnetohydrodynamic problems

VECTOR↗
NASA NTRS2002

Coordination challenges for autonomous spacecraft

While past flight projects involved a single spacecraft in isolation, over forty proposed future missions involve multiple coordinated spacecraft. This paper presents characteristics of such missions in terms of properties of the phenomena being measured as well as the rationale for using multiple spacecraft. We describe the coordination problems associated with operating these missions and identify needed technologies.

multiple agents coordination planning scheduling M↗
NASA NTRS1996

Marching Cubes in Cylindrical and Spherical Coordinates

Isosurface extraction is a common analysis and visualization technique for three-dimensional scalar data. Marching Cubes is the most commonly-used algorithm for finding polygonal representations of isosurfaces in such data. We extend Marching Cubes to produce geometry for data sets that lie in spherical and cylindrical coordinate systems as well as show the steps for derivation of transformations for other coordinate systems.

techniques marching cubes isosurfaces coordinate s↗