Results for “coordinators” — Page 13

DOE OSTI2014

Luminescent pillared Ln{sup III}–Zn{sup II} heterometallic coordination frameworks with two kinds of N-heterocyclic carboxylate ligands

In our efforts toward rational design and systematic synthesis of ‘pillar-layer’ structure coordination frameworks, four new Ln{sup III}–Zn{sup II} heterometallic coordination polymers (CPs) based on two kinds of N-heterocyclic carboxylic ligands with formula ([LnZn(L1){sub 2}(L2)(H{sub 2}O){sub m}]·nH{sub 2}O){sub ∞} (Ln=La (1), Eu (2), Gd (3) and Dy (4), m=3 (for 1) and 2 (for 2–4), n=8 (for 1) and 7 (for 2–4), H{sub 2}L1=pyridine-2,3-dicarboxylate acid, HL2=isonicotinic acid), have been synthesized under hydrothermal reaction of Ln{sub 2}O{sub 3}, ZnO, H{sub 2}L1 and HL2. CP 1 has a three-dimensional (3D) structure with a (3,6)-connected sit topology network, while CPs 2–4 are isostructural with 3D single-node pcu alpha-Po topology network. Also, luminescent properties of these CPs have also been investigated. The emission of 1 and 3 should be attributed to the coordination-perturbed ligand-centered luminescence and the emission spectra of 2 and 4 show the characteristic bands of the corresponding Ln{sup III} ions. - Graphical abstract: Four new 3D Ln{sup III}–Zn{sup II} coordination frameworks with “pillar-layer” sit or pcu alpha-Po topology have been successfully obtained. Moreover, the photoluminescent properties of compounds 1–4 have also been investigated. - Highlights: • Four new Ln{sup III}–Zn{sup II} heterometallic coordination frameworks with two types of topologies have been synthesized. • Metal oxides and two kinds of N-heterocyclic carboxylate ligands were used for the construction of targeted coordination polymers. • The luminescent properties of the coordination polymers are investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Redox-active porous coordination polymer based on trinuclear pivalate: Temperature-dependent crystal rearrangement and redox-behavior

Linking of trinuclear pivalate Fe{sub 2}NiO(Piv){sub 6} (Piv=O{sub 2}CC(CH{sub 3}){sub 3}) by 2,6-bis(4-pyridyl)-4-(1-naphthyl)pyridine (L) resulted in formation of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)·Solv, which was characterized in two forms: DMSO solvate Fe{sub 2}NiO(Piv){sub 6}(L)(DMSO)·2.5DMSO (1) or water solvate Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) (2). X-ray structure of 1 was determined. Crystal lattice of 1 at 160 K contained open channels, filled by captured solvent, while temperature growth to 296 K led to the crystal lattice rearrangement and formation of closed voids. Redox-behavior of 2 was studied by cyclic voltammetry for a solid compound, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. The presence of pores in desolvated sample Fe{sub 2}NiO(Piv){sub 6}(L) was confirmed by the measurements of N{sub 2} and H{sub 2} adsorption at 77 K. Potential barriers of the different molecules diffusion through pores were estimated by the means of molecular mechanics. - Graphical abstract: Redox-behavior of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) was studied by cyclic voltammetry in thin film, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. Potential barriers of different molecules diffusion through pores were estimated by the means of molecular mechanics. - Highlights: • Porous 1D coordination polymer was synthesized. • Temperature growth led to pores closing due to crystal lattice rearrangement. • Redox-activity of ligand preserved upon incorporation into coordination polymer. • Redox-properties of solid coordination polymer were studied in thin film. • Diffusion barriers were evaluated by molecular mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Uranium(VI) coordination polymers with pyromellitate ligand: Unique 1D channel structures and diverse fluorescence

Three new coordination polymers of uranium(VI) with pyromellitic acid (H{sub 4}btca) have been synthesized and structurally characterized. (ED)[(UO{sub 2})(btca)]·(DMSO)·3H{sub 2}O (1) (ED=ethylenediammonium; DMSO=dimethylsulfoxide) has a lamellar structure with intercalation of ED and DMSO. (NH{sub 4}){sub 2}[(UO{sub 2}){sub 6}O{sub 2}(OH){sub 6}(btca)]·~6H{sub 2}O (2) has a 3D framework built from 7-fold coordinated uranyl trinuclear units and btca ligands with 1D diamond-shaped channels (~8.5 Å×~8.6 Å). [(UO{sub 2}){sub 2}(H{sub 2}O)(btca)]·4H{sub 2}O (3) has a 3D network constructed by two types of 7-fold coordinated uranium polyhedron. The unique μ{sub 5}-coordination mode of btca in 3 enables the formation of 1D olive-shaped large channels (~4.5 Å×~19 Å). Vibrational modes, thermal stabilities and fluorescence properties have been investigated. - Graphical abstract: Table of content: three new uranium(VI) coordination polymers with pyromellitic acid (H{sub 4}btca) have been synthesized via room temperature and hydrothermal synthesis methods, and structurally characterized. Two to three dimensional (3D) frameworks are revealed. All 3D frameworks have unique 1D large channels. Their vibrational modes, thermal stabilities and photoluminescence properties have been investigated. - Highlights: • Three new coordination polymers of U(VI) with pyromellitic acid (H{sub 4}btca). • Structures from a 2D layer to 3D frameworks with unique 1D channels. • Unusual µ{sub 5}-(η{sub 1}:η{sub 2}:η{sub 1}:η{sub 2:}η{sub 1}) coordination mode of btca ligand. • Vibrational modes, thermal stabilities and luminescent properties reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Synthesis, structure, and luminescence property of a series of Ag–Ln coordination polymers with the N-heterocyclic carboxylato ligand

Six Ln–Ag coordination polymers {[LnAg_2(IN)_4(H_2O)_5]·NO_3·2H_2O}{sub n} (Ln=Ho (1) and Tb (2), HIN=isonicotinic acid), {[PrAg_2(IN)_4(H_2O)_2]·NO_3·H_2O}{sub n} (3), [LnAg(pdc){sub 2}]{sub n} (Ln=Eu(4) and Pr (5), H{sub 2}pdc=3,4-pyridine-dicarboxylic acid) and [NdAg(bidc){sub 2}(H{sub 2}O){sub 4}]{sub n} (6) (H{sub 2}bidc=benzimidazole-5,6-dicarboxylic acid) have been hydrothermally synthesized and characterized by single crystal X-ray diffraction, elemental analysis, IR, UV–vis-NIR absorption spectra, fluorescence spectra and thermogravimetric analysis. Structural analyses reveal that the six polymers exhibit 0D (polymer (1)), 1D (polymer (2)), 2D (polymers (3) and (5)) and 3D (polymers (4) and (6)) infinite structures, respectively. Polymers (1)–(6) exhibit the Ln(III) characteristic emission in the near-infrared (NIR) region or in the visible region. Especially, the NIR emission bands of polymers 1, 5 and 6 evidently present shift or splitting due to formation of the Ln–Ag coordination polymers. This can be attributed to the tune of inner levels in Ln–Ag system caused by the interact and influence between the 4d orbital of the Ag(I) ion and the 4f orbital of the Ln(III) ion, which can be confirmed by the UV–vis-NIR absorption spectra of the polymers. In addition, the distortion of coordination geometry as well as difference of the coordination number around the Ag(I) ion affect the structure framework. - Graphical abstract: Six Ag–Ln coordination polymers have been hydrothermally synthesized and characterized. The photoluminescence properties were studied. The distortion of coordination geometry of Ag(I) ion affect structure framework. Introduction of Ag(I) cause wonderful changes to the NIR emission of Ln(III) ions. - Highlights: • Six Ln–Ag polymers have been synthesized and characterized. • The distortion of coordination geometry of Ag(I) ion affect structure framework. • Introduction of Ag(I) cause wonderful changes to the NIR emission of Ln(III) ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

The Impact of Coordination Environment on the Thermodynamic Stability of Uranium Oxides

Amorphous uranium oxides are acknowledged to arise via industrial processes relevant to the nuclear fuel cycle yet evade rigorous structural characterization. An encouraging approach is to develop statistical relationships between uranium–oxygen coordination environments and thermodynamic stability from which general statements about the likelihood of observing particular U–O arrangements can be made. The number of known crystalline uranium oxides is insufficient to build statistical relationships. We have developed a database of theoretical compounds using genetic algorithms with the density functional theory as a foundation to analyze coordination geometries in the uranium–oxygen phase space. We draw fundamental insights into the nature of uranium–oxygen interactions by correlating total energy with the coordination environment. The most stable configuration of U cations with O anions is in an environment with coordination numbers 5–8 in a cubic configuration. Higher and lower coordination numbers are observed only in metastable phases. General trends are observable in the relationships between the coordination number, density, and uranium fraction in each structure. The new insight into uranium coordination enabled by these analyses is foundational for further studies into the characteristic properties of individual uranium oxide materials and for elucidation of potential oxidation pathways for uranium metal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

First-row transition metal complexes of ENENES ligands: the ability of the thioether donor to impact the coordination chemistry

We report the reactions of two variants of ENENES ligands, E(CH 2 ) 2 NH(CH) 2 SR, where E = 4-morpholinyl, R = Ph (a), Bn (b) with MCl 2 (M = Mn, Fe, Co, Ni and Cu) in coordinating solvents (MeCN, EtOH) affords isolable complexes, whose magnetic susceptibility measurements suggest paramagnetism and a high-spin formulation. X-Ray diffraction studies of available crystals show that the ligand coordinates to the metal in either a bidentate κ 2 [N,N'] or tridentate κ 3 [N,N',S] fashion, depending on the nature of ligand and/or identity of the metal atom. In the case of a less basic SPh moiety, a bidentate coordination mode was identified for harder metals (Mn, Fe), whereas a tridentate coordination mode was identified in the case of a more basic SBn moiety with softer metals (Ni, Cu). In the intermediate case of Co, ligands a and b coordinate via κ 2 [N,N'] and κ 3 [N,N',S] coordination modes, which can be conveniently predicted by DFT calculations. Finally, for the softest metal (Cu), ligand a coordinates in a κ 3 [N,N',S] fashion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Coordinating Demand-Side Efficiency Evaluation, Measurement and Verification Among Western States: Options for Documenting Energy and Non-Energy Impacts for the Power Sector

Demand-side energy efficiency (efficiency) represents a low-cost opportunity to reduce electricity consumption and demand and provide a wide range of non-energy benefits, including avoiding air pollution. Efficiency-related energy and non-energy impacts are determined and documented by implementing evaluation, measurement and verification (EM&V) systems. This technical brief describes efficiency EM&V coordination strategies that Western states can consider taking on together, outlines EM&V-related products that might be appropriate for multistate coordination, and identifies some implications of coordination. Coordinating efficiency EM&V activities can save both time and costs for state agencies and stakeholders engaged in efficiency activities and can be particularly beneficial for multiple states served by the same utility. First, the brief summarizes basic information on efficiency, its myriad potential benefits and EM&V for assessing those benefits. Second, the brief introduces the concept of multistate EM&V coordination in the context of assessing such benefits, including achievement of state and federal goals to reduce air pollutants.1 Next, the brief presents three coordination strategy options for efficiency EM&V: information clearinghouse/exchange, EM&V product development, and a regional energy efficiency tracking system platform. The brief then describes five regional EM&V products that could be developed on a multistate basis: EM&V reporting formats, database of consistent deemed electricity savings values, glossary of definitions and concepts, efficiency EM&V methodologies, and EM&V professional standards or accreditation processes. Finally, the brief discusses options for next steps that Western states can take to consider multistate coordination on efficiency EM&V. Appendices provide background information on efficiency and EM&V, as well as definitions and suggested resources on the covered topics. This brief is intended to inform state public utility commissions, boards for public and consumer-owned utilities, state energy offices and air agencies, and other organizations involved in discussions about the use of efficiency EM&V.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

Bound-Preserving Discontinuous Galerkin Methods for Conservative Phase Space Advection in Curvilinear Coordinates

We extend the positivity-preserving method of Zhang & Shu [49] to simulate the advection of neutral particles in phase space using curvilinear coordinates. The ability to utilize these coordinates is important for non-equilibrium transport problems in general relativity and also in science and engineering applications with specific geometries. The method achieves high-order accuracy using Discontinuous Galerkin (DG) discretization of phase space and strong stabilitypreserving, Runge-Kutta (SSP-RK) time integration. Special care in taken to ensure that the method preserves strict bounds for the phase space distribution function f; i.e., f ϵ [0, 1]. The combination of suitable CFL conditions and the use of the high-order limiter proposed in [49] is su cient to ensure positivity of the distribution function. However, to ensure that the distribution function satisfies the upper bound, the discretization must, in addition, preserve the divergencefree property of the phase space ow. Proofs that highlight the necessary conditions are presented for general curvilinear coordinates, and the details of these conditions are worked out for some commonly used coordinate systems (i.e., spherical polar spatial coordinates in spherical symmetry and cylindrical spatial coordinates in axial symmetry, both with spherical momentum coordinates). Results from numerical experiments - including one example in spherical symmetry adopting the Schwarzschild metric - demonstrate that the method achieves high-order accuracy and that the distribution function satisfies the maximum principle.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Coordination and control – limits in standard representations of multi-reservoir operations in hydrological modeling

Abstract. Major multi-reservoir cascades represent a primary mechanism for dealing with hydrologic variability and extremes within institutionally complex river basins worldwide. These coordinated management processes fundamentally reshape water balance dynamics. Yet, multi-reservoir coordination processes have been largely ignored in the increasingly sophisticated representations of reservoir operations within large-scale hydrological models. The aim of this paper is twofold, namely (i) to provide evidence that the common modeling practice of parameterizing each reservoir in a cascade independently from the others is a significant approximation and (ii) to demonstrate potential unintended consequences of this independence approximation when simulating the dynamics of hydrological extremes in complex reservoir cascades. We explore these questions using the Water Balance Model, which features detailed representations of the human infrastructure coupled to the natural processes that shape water balance dynamics. It is applied to the Upper Snake River basin in the western US and its heavily regulated multi-reservoir cascade. We employ a time-varying sensitivity analysis that utilizes the method of Morris factor screening to explicitly track how the dominant release rule parameters evolve both along the cascade and in time according to seasonal high- and low-flow events. This enables us to address aim (i) by demonstrating how the progressive and cumulative dominance of upstream releases significantly dampens the ability of downstream reservoir rules' parameters to influence flow conditions. We address aim (ii) by comparing simulation results with observed reservoir operations during critical low-flow and high-flow events in the basin. Our time-varying parameter sensitivity analysis with the method of Morris clarifies how independent single-reservoir parameterizations and their tacit assumption of independence leads to reservoir release behaviors that generate artificial water shortages and flooding, whereas the observed coordinated cascade operations avoided these outcomes for the same events. To further explore the role of (non-)coordination in the large deviations from the observed operations, we use an offline multi-reservoir water balance model in which adding basic coordination mechanisms drawn from the observed emergency operations is sufficient to correct the deficiencies of the independently parameterized reservoir rules from the hydrological model. These results demonstrate the importance of understanding the state–space context in which reservoir releases occur and where operational coordination plays a crucial role in avoiding or mitigating water-related extremes. Understanding how major infrastructure is coordinated and controlled in major river basins is essential for properly assessing future flood and drought hazards in a changing world.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1976

A space-time tensor formulation for continuum mechanics in general curvilinear, moving, and deforming coordinate systems

Tensor methods are used to express the continuum equations of motion in general curvilinear, moving, and deforming coordinate systems. The space-time tensor formulation is applicable to situations in which, for example, the boundaries move and deform. Placing a coordinate surface on such a boundary simplifies the boundary condition treatment. The space-time tensor formulation is also applicable to coordinate systems with coordinate surfaces defined as surfaces of constant pressure, density, temperature, or any other scalar continuum field function. The vanishing of the function gradient components along the coordinate surfaces may simplify the set of governing equations. In numerical integration of the equations of motion, the freedom of motion of the coordinate surfaces provides a potential for enhanced resolution of the continuum field function. An example problem of an incompressible, inviscid fluid with a top free surface is considered, where the surfaces of constant pressure (including the top free surface) are coordinate surfaces.

Avis, L. M.↗

NASA NTRS2022

Coordinating Innovative Technology Development at NASA

Innovation requires continually using and coordinating new knowledge on the current, anticipated, and even unanticipated developments in a given area. You do not want to simply repeat what others are doing, so you must remain aware of other activities in your area of interest. You also have to maintain awareness of where the cutting edge is, because the limit of what’s possible is continually pushed and redefined. Finally, “smart” innovation involves not only seeking innovative solutions to anticipated problems but also being prepared to respond to unanticipated problems or even unanticipated solutions. As the leading U.S. agency for aeronautics development, cutting-edge scientific discovery, and human space exploration, the National Aeronautics and Space Administration (NASA) must remain at the forefront of innovation. NASA enables innovation in technology development through a coordinated effort among its internal mission directorates and its partners in government, commercial, and academic sectors. As an independent office, NASA’s Office of Technology, Policy, and Strategy (OTPS) provides the coordination effort necessary to ensure innovation. OTPS uses and coordinates inputs from a broad community of experts. With these inputs, OTPS identifies and communicates shared needs and opportunities for partnership. OTPS provides strategic advice to synergize and ultimately facilitate innovative technology development both within and outside NASA. This paper summarizes NASA’s approach to ensuring innovation through a deliberately coordinated effort. In this paper, we first provide examples of how this coordination has enabled innovative technology development. We then describe how NASA’s mission directorates use input from a broad community of experts to inform innovative technology development. Finally, we describe OTPS’s role in coordinating inputs from both internal and external experts, including standardizing communication about technology developments, facilitating conversations with external partners on shared technology needs and solutions, and advising on strategies and policies to ensure innovative technology development. This paper can help members of the aerospace community understand their role in NASA’s innovation efforts and how to engage OTPS in conversations about potential partnership.

Erica Rodgers↗

NASA NTRSDate not supplied

Coordinating Innovative Technology Development at NASA

Innovation requires continually using and coordinating new knowledge on the current, anticipated, and even unanticipated developments in a given area. You do not want to simply repeat what others are doing, so you must remain aware of other activities in your area of interest. You also have to maintain awareness of where the cutting edge is, because the limit of what’s possible is continually pushed and redefined. Finally, “smart” innovation involves not only seeking innovative solutions to anticipated problems but also being prepared to respond to unanticipated problems or even unanticipated solutions. As the leading U.S. agency for aeronautics development, cutting-edge scientific discovery, and human space exploration, the National Aeronautics and Space Administration (NASA) must remain at the forefront of innovation. NASA enables innovation in technology development through a coordinated effort among its internal mission directorates and its partners in government, commercial, and academic sectors. As an independent office, NASA’s Office of Technology, Policy, and Strategy (OTPS) provides the coordination effort necessary to ensure innovation. OTPS uses and coordinates inputs from a broad community of experts. With these inputs, OTPS identifies and communicates shared needs and opportunities for partnership. OTPS provides strategic advice to synergize and ultimately facilitate innovative technology development both within and outside NASA. This paper summarizes NASA’s approach to ensuring innovation through a deliberately coordinated effort. In this paper, we first provide examples of how this coordination has enabled innovative technology development. We then describe how NASA’s mission directorates use input from a broad community of experts to inform innovative technology development. Finally, we describe OTPS’s role in coordinating inputs from both internal and external experts, including standardizing communication about technology developments, facilitating conversations with external partners on shared technology needs and solutions, and advising on strategies and policies to ensure innovative technology development. This paper can help members of the aerospace community understand their role in NASA’s innovation efforts and how to engage OTPS in conversations about potential partnership.

Erica Rodgers↗

NASA NTRSDate not supplied

Coordinating Innovative Technology Development at NASA

Innovation requires continually using and coordinating new knowledge on the current, anticipated, and even unanticipated developments in a given area. You do not want to simply repeat what others are doing, so you must remain aware of other activities in your area of interest. You also have to maintain awareness of where the cutting edge is, because the limit of what’s possible is continually pushed and redefined. Finally, “smart” innovation involves not only seeking innovative solutions to anticipated problems but also being prepared to respond to unanticipated problems or even unanticipated solutions. As the leading U.S. agency for aeronautics development, cutting-edge scientific discovery, and human space exploration, the National Aeronautics and Space Administration (NASA) must remain at the forefront of innovation. NASA enables innovation in technology development through a coordinated effort among its internal mission directorates and its partners in government, commercial, and academic sectors. As an independent office, NASA’s Office of Technology, Policy, and Strategy (OTPS) provides the coordination effort necessary to ensure innovation. OTPS uses and coordinates inputs from a broad community of experts. With these inputs, OTPS identifies and communicates shared needs and opportunities for partnership. OTPS provides strategic advice to synergize and ultimately facilitate innovative technology development both within and outside NASA. This paper summarizes NASA’s approach to ensuring innovation through a deliberately coordinated effort. In this paper, we first provide examples of how this coordination has enabled innovative technology development. We then describe how NASA’s mission directorates use input from a broad community of experts to inform innovative technology development. Finally, we describe OTPS’s role in coordinating inputs from both internal and external experts, including standardizing communication about technology developments, facilitating conversations with external partners on shared technology needs and solutions, and advising on strategies and policies to ensure innovative technology development. This paper can help members of the aerospace community understand their role in NASA’s innovation efforts and how to engage OTPS in conversations about potential partnership.

Erica Rodgers↗

DOE OSTI2013

Synthesis, crystal structure and luminescence properties of lanthanide coordination polymers with a new semirigid bridging thenylsalicylamide ligand

Two new lanthanide coordination polymers based on a semirigid bridging thenylsalicylamide ligand ([Ln{sub 2}L{sub 3}(NO{sub 3}){sub 6}]·(C{sub 4}H{sub 8}O{sub 2}){sub 2}){sub ∞} were obtained and characterized by elemental analysis, X-ray diffraction, IR and TGA measurements. The two compounds are isostructure and possess one dimensional trapezoid ladder-like chain built up from the connection of isolated LnO{sub 3}(NO{sub 3}){sub 3} polyhedra (distorted monocapped antisquare prism) through the ligand. The photoluminescence analysis suggest that there is an efficient ligand-to-Ln(III) energy transfer in Tb(III) complex and the ligand is an efficient “antenna” for Tb(III). From a more general perspective, the results demonstrated herein provide the possibility of controlling the formation of the desired lanthanide coordination structure to enrich the crystal engineering strategy and enlarge the arsenal for developing excellent luminescent lanthanide coordination polymers. - Graphical abstract: We present herein one dimensional lanthanide coordination polymers of a new semirigid exo-bidentate ligand which not only display interesting structures but also possess strong luminescence properties. Display Omitted - Highlights: • We present lanthanide coordination polymers of a new semirigid exo-bidentate ligand. • The lanthanide coordination polymers exhibit interesting structures. • The luminescent properties of Tb(III) complexes are discussed in detail.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Alkaline earth-based coordination polymers derived from a cyclotriphosphazene-functionalized hexacarboxylate

Combination of hexakis(4-carboxylatephenoxy)cyclotriphosphazene with alkaline earth ions of increasing ionic radii (Mg{sup 2+}, Ca{sup 2+} and Ba{sup 2+}) under different solvothermal conditions yielded three new coordination polymers, and their crystal structures were determined by single-crystal X-ray diffraction analysis. The magnesium compound displays a three dimensional (3D) network structure constructed from the deprotonated ligand and the secondary building block Mg(COO){sub 4}, which can be rationalized as a (4,6)-connected topological net with the Schläfli symbol of (4{sup 4}·6{sup 2}){sub 3}(4{sup 9}·6{sup 6}){sub 2}. The calcium compound consists of 1D infinite “Ca-O” inorganic chains connected by the deprotonated ligands to from a 3D framework. The barium compound exhibits a 3D framework in which 1D “Ba-O” inorganic chains are connected together by the deprotonated organic linkers. Due to the semi-rigid nature, the ligand adopts distinctly different conformations in the three compounds. The metal ions’ influence exerted on the final structure of the resulting coordination polymers is also discussed. When the radii of alkaline earth ions increases descending down the group from Mg(II) to Ba(II), the coordination number becomes larger and more versatile: from 6 in the magnesium compound, to 6,7 and 10 in the calcium compound, and to 8 and 9 in the barium compound, thus substantially influencing the resulting final framework structures. Also, the photophysical properties were investigated systematically, revealing that the three compounds are photoluminscent in the solid state at room temperature. This work demonstrates that although the multiplicity of conformation in the hexacarboxylate ligand based on the inorganic scaffold cyclotriphosphazene makes it difficult to predict how this ligand will form extended network, but provides unique opportunities for the formation of diverse inorganic-organic hybrids exhibiting rich structural topologies. - Graphical abstract: Three alkaline earth-based coordination polymers were constructed from a semirigid cyclotriphosphazene-functionalized hexacarboxylate exhibiting different inorganic nodes as well as distinct ligand conformations relying on the metal ions, which presents the first example of such a ligand incorporated into alkaline earth–based coordination polymers. - Highlights: • Three alkaline earth-based coordination polymers were synthesized. • The three compounds exhibit different inorganic nodes and ligand conformations. • The three compounds are photoluminscent in the solid state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Lifting particle coordinate changes of magnetic moment type to Vlasov-Maxwell Hamiltonian dynamics

Techniques for coordinate changes that depend on both dependent and independent variables are developed and applied to the Maxwell-Vlasov Hamiltonian theory. Particle coordinate changes with a new velocity variable dependent on the magnetic field, with spatial coordinates unchanged, are lifted to the field theoretic level, by transforming the noncanonical Poisson bracket and Hamiltonian structure of the Vlasov-Maxwell dynamics. Several examples are given including magnetic coordinates, where the velocity is decomposed into components parallel and perpendicular to the local magnetic field, and the case of spherical velocity coordinates. An example of the lifting procedure is performed to obtain a simplified version of gyrokinetics, where the magnetic moment is used as a coordinate and the dynamics is reduced by elimination of the electric field energy in the Hamiltonian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

GT Flex: A Coordinated Multi-Building Pilot Study

Buildings are a significant and untapped resource for providing utility electric grid services. Recent studies have estimated that buildings could reduce the peak demand on the electric grid in the U.S. by almost 25% through effective combinations of energy efficiency (EE) measures and load flexibility strategies (Langevin et al. 2021). The U.S. Department of Energy (DOE) has established a goal to triple energy efficiency and demand flexibility in both residential and commercial sections by 2030 compared to 2020 levels (Satchwell et al. 2021). Such findings place buildings alongside electric vehicles, photovoltaics, electric batteries, and other distributed energy resources (DERs) as primary technologies needed for supporting high renewable energy generation grids. Coordinating and optimizing multiple buildings and other DERs is more beneficial and valuable when compared with individual buildings and DERs operating as siloed resources, uncoordinated with others (Olgyay et al. 2020). A pilot study at the Georgia Institute of Technology (GIT) was conducted to evaluate value propositions of a multi-building scale project seeking carbon reduction, energy efficiency and grid-interactive capabilities, by demonstrating the means by which stakeholders can determine the technical and financial merits of grid-interactivity and energy efficiency technologies coordinated across multiple assets. The study focused on analyzing technical feasibility of deploying thermal load flexibility strategies at the multi-building scale, coordinated to not exceed existing infrastructure constraints at the pilot site. Results show that campus can provide 3-3.5 MW of potential load shed over a 4-hour event window through coordinated dispatch of thermal cooling load flexibility without exceeding existing infrastructure capacities. Under future high renewable scenarios, this thermal flexibility resource is also valuable when coordinated to reduce curtailment of intermittent renewables. Economic analyses were performed to effectively communicate various value propositions of grid-interactive and efficient building (GEB) thermal flexibility strategies. Load flexibility presents a financial value proposition to the campus today. By conducting rationalized, coordinated dispatch in response to real time price (RTP) fluctuations, the campus can benefit materially from daily price arbitrage. The RTP signal acts as an aggregating mechanism between the utility and customer to call on demand flexibility resources, with a large portion of the benefit deriving from a relatively small number of days. Realizing and maximizing this benefit with thermal load flexibility requires careful attention to the timing of pricing signals and parameterization of dispatch to overcome efficiency penalties. Grid value and signals are expected to evolve over time, and thermal load flexibility shows potential to adapt dispatch logic to support intermittent renewable generation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗