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At least 577 records · Page 32

Application of the generalized vertical coordinate ocean model for better representing satellite data

It is found that two adaptive parametric functions can be introduced into the basic ocean equations for utilizing the optimal or hybrid features of commonly used z-level, terrain- following, isopycnal, and pressure coordinates in numerical ocean models. The two parametric functions are formulated by combining three techniques: the arbitrary vertical coordinate system of Kasahara (1 974), the Jacobian pressure gradient formulation of Song (1 998), and a newly developed metric factor that permits both compressible (non-Boussinesq) and incompressible (Boussinesq) approximations. Based on the new formulation, an adaptive modeling strategy is proposed and a staggered finite volume method is designed to ensure conservation of important physical properties and numerical accuracy. Implementation of the combined techniques to SCRUM (Song and Haidvogel1994) shows that the adaptive modeling strategy can be applied to any existing ocean model without incurring computational expense or altering the original numerical schemes. Such a generalized coordinate model is expected to benefit diverse ocean modelers for easily choosing optimal vertical structures and sharing modeling resources based on a common model platform. Several representing oceanographic problems with different scales and characteristics, such as coastal canyons, basin-scale circulation, and global ocean circulation, are used to demonstrate the model's capability for multiple applications. New results show that the model is capable of simultaneously resolving both Boussinesq and non-Boussinesq, and both small- and large-scale processes well. This talk will focus on its applications of multiple satellite sensing data in eddy-resolving simulations of Asian Marginal Sea and Kurosio. Attention will be given to how Topex/Poseidon SSH, TRMM SST; and GRACE ocean bottom pressure can be correctly represented in a non- Boussinesq model.

numerical ocean model generalized coordinate syste↗

Lessons Learned from Coordinating Relay Activities at Mars

The Mission Management Office at the Jet Propulsion Laboratory was tasked with coordinating the relay of data between multiple spacecraft at Mars in support of the Mars Exploration Rover Missions in early 2004. The confluence of three orbiters (Mars Global Surveyor, Mars Odyssey, and Mars Express), two rovers (Spirit and Opportunity), and one lander (Beagle 2) has provided a challenging operational scenario that required careful coordination between missions to provide the necessary support and to avoid potential interference during simultaneous relay sessions. As these coordination efforts progressed, several important lessons were learned that should be applied to future Mars relay activities.

coordination↗

International Coordination and Cooperation on LunaNet Spectrum

LunaNet is planned to be the network of networks operated by a set of cooperating organizations to provide interoperable Communications, networking, Position, Navigation, and Timing (CPNT) services to users on and around the Moon based on a framework of mutually agreed-upon standards, protocols, frequency bands and interface requirements. LunaNet follows a service-oriented architecture that is agnostic about the types of organizations that provide services, e.g., government, industry, or academia. LunaNet is open, scalable, resilient, secure, and extensible. To achieve these goals, LunaNet Service Providers (LNSP) must coordinate with each other to define and develop the architecture, to plan initial and evolved capabilities, and to operate their networks. One of the central LunaNet tenets is the use of shared spectrum. For example, the Lunar Augmented Navigation Service (LANS) acts like a Global Navigation Satellite System (GNSS) such as the US Global Positioning System (GPS) or European Galileo but the LNSPs’ contributions to LunaNet must use the same frequency band (2483.5 MHz-2500.0 MHz) and transmit the same waveform synchronized by highly accurate clocks so that Users ‘see’ one virtual network and use the same multilateration algorithm to determine their positions. This necessitates a high degree of spectrum coordination. NASA’s Lunar and Human Spaceflight Spectrum Management Team has been actively supporting development of the LunaNet Interoperability Specification (LNIS), soliciting inputs from spectrum policy and planning experts across NASA, ESA and JAXA. Cislunar spectrum use considerations have been studied and adjudicated within the Space Frequency Coordination Group (SFCG) and inform the ongoing discussion of a lunar communication and navigation architecture within the existing radio regulatory framework of the International Telecommunication Union, leading to the 2027 World Radiocommunication Conference (WRC-27). The frequency plan contained in the publicly released draft of the LunaNet Interoperability Specification reflects the initial phase of exploration (roughly to 2030) defining an optimal set of radio frequencies in appropriately allocated services consistent with WRC-23 decisions for use by known or planned CPNT applications, while striving to maximize coexistence and compatibility amongst cislunar systems and other systems within the near-Earth regime (< 2 million km from Earth). Important considerations include: protection of extremely sensitive receive-only radio astronomy systems on the lunar far side, known as the Shielded Zone of the Moon (SZM); compatibility between Direct with Earth (DWE) communications links and links needed to support relay satellites in lunar orbit with their customer systems on orbit or on the lunar surface; compatibility between multiple lunar surface communications systems and capabilities over varied and challenging terrain and distances; as well as ensuring compatibility and interoperability between navigation systems which either leverage Earth-based or in-situ lunar systems. In addition, the lunar CPNT architecture is envisioned to be the basis – with adjustments – of the future Mars CPNT architecture as we expand into the solar system using Interplanetary Networking (IPN). The second phase of lunar spectrum definition will address planned international capabilities for the next decade that will require action at WRC-27 and beyond. This paper will discuss each of these considerations in more depth and how the current LunaNet frequency plan addresses them.

LunaNet↗

Translator Plan: A Coordinated Vision for Fiscal Years 2018-2020

In June of 2017, the Translator Group met to develop this coordinated three-year vision plan, incorporating key feedback and aligning to ARM’s mission priorities. This plan responds to a shift in how we determine our priorities, given the new needs of the ARM Facility. In the past, individual Translators have determined priorities in conversation with individual DOE Atmospheric System Research (ASR) working groups. To better support ARM’s Decadal Vision (https://www.arm.gov/publications/programdocs/doe-sc-arm-14-029.pdf), however, the Translator Group is instead developing a coordinated response to needs from our user community to better balance resources and skills among participants. This approach agrees with direction from ARM leadership and the ARM-ASR Coordination Team (AACT). To develop this plan the Translator Group reviewed feedback received from the User Executive Committee (UEC) and the Triennial Review, as well as priorities from ASR working groups and Principal Investigators (PIs), the LES ARM Symbiotic Simulation and Observation (LASSO) project, and new instrumentation and activities as described by the ARM Technical Director. In particular, we are responding to the advice that we were trying to do too much, and should focus on providing additional support to data quality, uncertainty assessment, a timeline for producing core VAPs from ARM Mobile Facility (AMF) campaigns, and supporting key aspects of the Decadal Vision.

value-added products, User Executive Committee, AR↗

Fast Primary Frequency Response Using Coordinated DER and Flexible Loads: Framework and Residential-Scale Demonstration: Preprint

Methods for supporting grid frequency stabilization using widespread flexible load and DER are becoming essential as the portion of synchronous generation decreases. This article develops a framework for providing fast primary frequency response that leverages deferrable loads and DER coordinated using high-speed measurements in real time to ensure that local objectives are met. The framework is demonstrated in a residential-scale experiment with four household appliances and an inverter. The effectiveness of an example load management algorithm is demonstrated using three underfrequency anomaly test cases. The experimental data corroborates that in all cases, the entire coordinated response, from detection and measurement of a frequency anomaly to completed coordinated net-load response, is completed within 143 ms (about 8.5 cycles).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Performance Evaluation of Peer-to-Peer Distributed Microgrids Coordination for Voltage Regulation: Preprint

This paper presents the performance evaluation of a peer-to-peer microgrids coordination algorithm for sub-transmission systems. As distributed energy resources (DERs) in distribution system start to show negative impact to the bulk power system, a paradigm shift is needed for transmission planning and operation. Because distribution substations are located far from the sub-transmission system, and it is hard to use traditional centralized control for real-time control and coordination. Thus, distributed control is a natural choice because it requires less communication and central computation. In this paper, each distribution substation is treated as a microgrid, and the peer-to-peer distributed microgrids control is formulated as a real-time optimal power flow problem to reduce the negative impact in sub-transmission systems. A distributed primal-dual optimization algorithm is adopted to solve the problem. Validation of the peer-to-peer algorithm is performed through the simulation of a real-world sub-transmission system composing of many distribution systems with high renewable penetration. Simulation results show that the peer-to-peer algorithm can achieve satisfactory performance (e.g., voltage regulation) in sub-transmission system by coordinating and controlling DERs in distribution systems.

distributed control↗

Enhanced Charge Transport and Stability Conferred by Iron(III)‐Coordination in a Conjugated Polymer Thin‐Film Transistors

Abstract A high performance diketopyrrolopyrrole (DPP)–based semiconducting polymer is modified with ligands to enable metal coordination, and its subsequent effect as field‐effect transistors is investigated. In specific, pyridine‐2,6‐dicarboxamide (PDCA) units are incorporated in a DPP–based polymer backbone with a content from 0 to 30 mol%, and the resulting polymers are then mixed with Fe(II) ions. The coordination and spontaneous oxidation converts Fe(II) to Fe(III) ions to result in Fe(III)‐containing metallopolymers. The resulting metallopolymers are observed to show good solubility in organic solvents and can be easily processed as thin films. The charge transport characteristics are subsequently investigated through the fabrication of field–effect transistor devices, in which an enhanced charge carrier mobility with the Fe(III)‐containing metallopolymers is observed. In specific, an almost twofold improvement in the charge carrier mobility is obtained for the 20% PDCA‐containing polymer after Fe coordination (from 0.96 to 1.84 cm 2 V −1 s −1 ). Furthermore, the operation stability of the metallopolymer‐based devices is found to be significantly improved with low bias stress. Its superior electrical characteristics are attributed to the doping effect of the Fe ions. This study indicates that incorporation of appropriate metallic ions to polymer presents a viable approach to enhance the performance of polymer–based transistor devices.

Wu, Hung‐Chin↗

A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands

ESI of 1:1 mixtures of Th(ClO₄)₄ and ligand TMOGA in acetonitrile resulted in the observation of the TMOGA supported tetracation, Th(L)₃⁴⁺, in the gas phase. Three TMOGA ligands are necessary to stabilize the tetrapositive thorium ion; no Th(L)₂⁴⁺ or Th(L)₄⁴⁺ was observed. Theoretical calculations reveal that the Th(L)₃⁴⁺ complex possesses C₃ symmetry with the thorium center coordinated by nine oxygen atoms from three ligands, which forms a twisted TPP geometry. Actinide compounds with such a geometry feature a nine-coordinate chiral actinide center. The Th-L binding energy and bond orders of Th(L)n⁴⁺ decrease as the coordination number increases, consistent with the trend of concurrently increasing Th-O distances. The Th-O bonding is mainly electrostatic in nature, but the covalent interactions are not negligible. CID of the Th(L)₃⁴⁺ complex mainly resulted in charge reduction to form Th(L)₂(L-86)³⁺oss of neutral TMOGA was not observed. The protic ligand methanol stabilized only tri- and dications of ligated thorium. The intensity of the Th(L)₃⁴⁺ peak was reduced as the percentage of water increased in the Th(ClO₄)₄/TMOGA solution.

Actinides, Density Functional Theory, Gas-Phase Ch↗

Bidentate N‐based Ligands for Highly Reusable, Ligand‐coordinated, Supported Pt Hydrosilylation Catalysts

Abstract A significant challenge in designing supported metal‐ligand catalysts for solution‐phase reactions is the stabilization of the metal active sites against leaching into solution. Here, we examine alkene hydrosilylation reactions as model systems to improve the stability of highly dispersed Pt using a metal‐ligand coordination strategy on high surface area oxide supports. By evaluating a series of bidentate N‐based ligands, we demonstrate several design strategies to improve stability of the highly dispersed Pt 2+ centers against leaching, while maintaining a high level of catalytic activity, selectivity, and recyclability for alkene hydrosilylation batch reactions under mild conditions. These involve a bi‐functional approach to ligand design, which considers interaction to the support and a well‐defined coordination environment for the metal active site. Three strategies are reported: modifying ligands for stronger interaction with oxide surfaces, mixing ligands, and pre‐depositing an “anchoring ligand” to the support before loading the metal‐ligand catalyst. Each of these is successful in enhancing Pt recyclability. Particularly, two Pt‐phenanthroline catalysts exhibit excellent reusability for multiple batch reaction cycles, due to high stability of the active Pt species. Addressing the active site leaching problem significantly enhances the utility of ligand‐coordinated supported metal catalysts as highly stable and selective catalysts for solution‐phase reactions.

Chen, Linxiao↗

From Coordination Cages to a Stable Crystalline Porous Hydrogen-Bonded Framework

A stable framework has been constructed through multiple charge-assisted H-bonds between cationic coordination cages and chloride ions. The framework maintained its original structure upon desolvation, which has been established by single-crystal structure analysis. This is the first fully characterized stable porous framework based on coordination cages after desolvation, with a moderately high Brunauer–Emmett–Teller (BET) surface area of 1201 m2 g-1. This work will not only give a light to construct stable porous frameworks based on coordination cages and thus broaden their applications, but will also provide a new avenue to the assembly of other porous materials such as porous organic cages and hydrogen-bonded organic frameworks (HOFs) through non covalent bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coordination polymers based on zinc(II) and manganese(II) with 1,4-cyclohexanedicarboxylic acid

Three new metal-organic coordination polymers were obtained namely, [Mn{sub 3}(chdc){sub 3}-(NMP){sub 2}(DMF){sub 2}] (1, chdc{sup 2–} is trans-1,4-cyclohexanedicarboxylate, NMP is N-methylpyrrolidone, DMF is N,N-dimethylformamide), [Zn{sub 3}(chdc){sub 3}(NMP){sub 2}]•2NMP (2), and [Zn{sub 3}(chdc){sub 3}(ur)-(DMF){sub 0.5}]•DMF (3, ur is the urotropine). The crystal structures of polymers 1, 2, and 3 were determined by single-crystal X-ray crystallography. All three compounds were found to contain a trinuclear secondary building unit {M_3(OOC)_6}. Coordination polymers 1 and 2 have a layered structure, while polymer 3 has a three-dimensional coordination framework with isolated pores formed due to the presence of urotropine bridging molecules. Compounds 1 and 3 were characterized by IR spectroscopy, thermogravimetric and elemental analysis data, powder X-ray diffraction. Compound 3 was also characterized by UV-Vis diffuse reflectance spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesis and structure of new anionic five-coordinate silicon complexes derived from α-hydroxy acids and 1-methylpiperazine-2,5-dione

Anionic five-coordinate complexes with two bis-O,O’-chelating ligands bearing α-hydroxy acid moieties, dicyclohexylammonium salts Cy{sub 2}NH{sub 2}{sup +}{PpnCH_2Si[OCR_2C(O)O]_2}{sup −} (Cy is cyclohexyl, PpnCH{sub 2} is 4-methyl-2,5-dioxopiperazin-1-ylmethyl, R = Me, Ph), were synthesized by esterification of alkoxysilane PpnCH{sub 2}Si(OMe){sub 3} with α-hydroxy acids (dimethyl- and diphenylgylcolic acids) in the presence of dicyclohexylamine. The five-coordinated state of the silicon atom in the resulting compounds in solution was confirmed by {sup 29}Si NMR spectroscopy. According to the X-ray diffraction data, the synthesized compounds contain the SiCO{sub 4} coordination unit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The coordinate coherent states approach revisited

We revisit the coordinate coherent states approach through two different quantization procedures in the quantum field theory on the noncommutative Minkowski plane. The first procedure, which is based on the normal commutation relation between an annihilation and creation operators, deduces that a point mass can be described by a Gaussian function instead of the usual Dirac delta function. However, we argue this specific quantization by adopting the canonical one (based on the canonical commutation relation between a field and its conjugate momentum) and show that a point mass should still be described by the Dirac delta function, which implies that the concept of point particles is still valid when we deal with the noncommutativity by following the coordinate coherent states approach. In order to investigate the dependence on quantization procedures, we apply the two quantization procedures to the Unruh effect and Hawking radiation and find that they give rise to significantly different results. Under the first quantization procedure, the Unruh temperature and Unruh spectrum are not deformed by noncommutativity, but the Hawking temperature is deformed by noncommutativity while the radiation specturm is untack. However, under the second quantization procedure, the Unruh temperature and Hawking temperature are untack but the both spectra are modified by an effective greybody (deformed) factor. - Highlights: Black-Right-Pointing-Pointer Suggest a canonical quantization in the coordinate coherent states approach. Black-Right-Pointing-Pointer Prove the validity of the concept of point particles. Black-Right-Pointing-Pointer Apply the canonical quantization to the Unruh effect and Hawking radiation. Black-Right-Pointing-Pointer Find no deformations in the Unruh temperature and Hawking temperature. Black-Right-Pointing-Pointer Provide the modified spectra of the Unruh effect and Hawking radiation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Low-Coordinated Pd Catalysts Supported on Zn 1 Zr 1 O x Composite Oxides for Selective Methanol Steam Reforming

Highly dispersed palladium on nanoscale Zn 1 Zr 1 O x mixed oxides was prepared by incipient wetness impregnation. H 2 pretreatment tuned the structure of the catalysts and, hence the catalytic performance in the steam reforming of methanol. Based on catalyst evaluation by XRD, XPS and EXAFS/XANES, it is found that high reduction temperature (400 °C) leads to the formation of PdZn β alloy, which breaks the Pd-Pd bonds in the metallic Pd phase and forms low-coordinated Pd species in the domain of the metal oxides. These low-coordinated Pd species are responsible for the exclusive selectivity to CO 2 as the carbon product. Methyl formate as the reaction intermediate was detected on Pd/Zn 1 Zr 1 O x -R400 catalyst by in situ methanol-DRIFTS and methanol-TPSR, proving the methanol dehydrogenation and coupling reaction pathway on the low-coordinated Pd active sites. The incorporation of ZrO 2 facilitates the dispersion of ZnO and Pd species and stabilizes Pd species against growth, with better stability than monometallic palladium. This work effectively shows how to prepare active and selective Pd catalysts for dehydrogenation and steam reformimg of methanol not suffering from the typical poor selectivity of metallic palladium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cysteine 295 indirectly affects Ni coordination of carbon monoxide dehydrogenase-II C-cluster

Highlights: •CODH-II harbors a unique [Ni-Fe-S] cluster. •We substituted the ligand residues of Cys{sup 295} and His{sup 261}. •Dramatic decreases in Ni content upon substitutions were observed. •All substitutions did not affect Fe-S clusters assembly. •CO oxidation activity was decreased by the substitutions. -- Abstract: A unique [Ni–Fe–S] cluster (C-cluster) constitutes the active center of Ni-containing carbon monoxide dehydrogenases (CODHs). His{sup 261}, which coordinates one of the Fe atoms with Cys{sup 295}, is suggested to be the only residue required for Ni coordination in the C-cluster. To evaluate the role of Cys{sup 295}, we constructed CODH-II variants. Ala substitution for the Cys{sup 295} substitution resulted in the decrease of Ni content and didn’t result in major change of Fe content. In addition, the substitution had no effect on the ability to assemble a full complement of [Fe–S] clusters. This strongly suggests Cys{sup 295} indirectly and His{sup 261} together affect Ni-coordination in the C-cluster.

60 APPLIED LIFE SCIENCES↗

ECsim-CYL: Energy Conserving Semi-Implicit particle in cell simulation in axially symmetric cylindrical coordinates

Based on the previously developed Energy Conserving Semi Implicit Method (ECsim) code, we present its cylindrical implementation, called ECsim-CYL, to be used for axially symmetric problems. The main motivation for the development of the cylindrical version is to greatly improve the computational speed by utilizing cylindrical symmetry. The ECsim-CYL discretizes the field equations in two-dimensional cylindrical coordinates using the finite volume method. For the particle mover, it uses a modification of ECsim’s mover for cylindrical coordinates by keeping track of all three components of velocity vectors, while only keeping radial and axial coordinates of particle positions. In this paper, we describe the details of the algorithm used in the ECsim-CYL and present a series of tests to validate the accuracy of the code including a wave spectrum in a homogeneous plasma inside a cylindrical waveguide and free expansion of a spherical plasma ball in vacuum. Finally, the ECsim-CYL retains the stability properties of ECsim and conserves the energy within machine precision, while accurately describing the plasma behavior in the test cases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Computation at a coordinate singularity

Coordinate singularities are sometimes encountered in computational problems. An important example involves global atmospheric models used for climate and weather prediction. Classical spherical coordinates can be used to parameterize the manifold – that is, generate a grid for the computational spherical shell domain. This particular parameterization offers significant benefits such as orthogonality and exact representation of curvature and connection (Christoffel) coefficients. But it also exhibits two polar singularities and at or near these points typical continuity/integral constraints on dependent fields and their derivatives are generally inadequate and lead to poor model performance and erroneous results. Other parameterizations have been developed that eliminate polar singularities, but problems of weaker singularities and enhanced grid noise compared to spherical coordinates (away from the poles) persist. Here, in this study reparameterization invariance of geometric objects (scalars, vectors and the forms generated by their covariant derivatives) is utilized to generate asymptotic forms for dependent fields of interest valid in the neighborhood of a pole. The central concept is that such objects cannot be altered by the metric structure of a parameterization. The new boundary conditions enforce symmetries that are required for transformations of geometric objects. They are implemented in an implicit polar filter of a structured grid, nonhydrostatic global atmospheric model that is simulating idealized Held–Suarez flows. A series of test simulations using different configurations of the asymptotic boundary conditions are made, along with control simulations that use the default model numerics with no absorber, at three different grid sizes. Typically the test simulations are ~ 20% faster in wall clock time than the control—resulting from a decrease in noise at the poles in all cases. In the control simulations adverse numerical effects from the polar singularity are observed to increase with grid resolution. In contrast, test simulations demonstrate robust polar behavior independent of grid resolution.

97 MATHEMATICS AND COMPUTING↗

A set of new transition metal-based coordination complexes dependent upon Hpztza ligand (Hpztza=2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid)

Reaction of MCl{sub 2}{center_dot}4H{sub 2}O (M=Zn, Cd, Mn, Co, Ni) with 2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid (Hpztza) yielded a set of new M(II)/pztza complexes, [Cd(pztza){sub 2}(H{sub 2}O){sub 6}]{center_dot}3H{sub 2}O{center_dot}(Hpztza) (1), [M(pztza){sub 2}(H{sub 2}O){sub 2}; M=Cd(2), Zn(7), Mn(9)], [Cd(pztza){sub 2}]{center_dot}2(CH{sub 3}OH) (3), [Co(pztza){sub 2}(H{sub 2}O){sub 2}]{center_dot}6H{sub 2}O (4), [Co(pztza)(H{sub 2}O)Cl] (6) and [M(pztza){sub 2}(H{sub 2}O){sub 2}]{center_dot}2H{sub 2}O [M=Co(5), Zn(8), Ni(10)]. These compounds were structurally characterized by elemental analysis, IR spectroscopy and X-ray single-crystal diffraction. Complex 1 featured a mononuclear structure, complexes 4, 5, 7, 8, 10 showed 1D chains and complexes 2, 3, 6, 9 displayed 2D layer structures. Furthermore, the luminescence properties of 1-10 were investigated at room temperature in the solid state. - Graphical abstract: Ten new coordination polymers with 2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid (Hpztza) ligand have been synthesized and their structures have been characterized. All of the complexes show photoluminescence at room temperature. Highlights: Black-Right-Pointing-Pointer Ten novel transition metal-based coordination complexes with 2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid (Hpztza) are reported. Black-Right-Pointing-Pointer Complexes 1-10 are described as mononuclear structure, 1D and 2D frameworks with diverse architecture. Black-Right-Pointing-Pointer Six coordination complexes show emission at room temperature in the solid state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗