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All sources NASA NTRS DOE OSTI

DOE OSTI2015

Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature

Three new zinc(II) coordination polymers, [Zn(HO{sub 3}PCH{sub 2}CH{sub 2}COO)(C{sub 12}H{sub 8}N{sub 2})(H{sub 2}O)] (1), [Zn{sub 3}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2})](H{sub 2}O){sub 3.40} (2) and [Zn{sub 5}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 4}](H{sub 2}O){sub 0.32} (3), with different structural dimensionality (0D, 2D and 3D, respectively) have been prepared by hydrothermal synthesis, and their structures were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system (P2{sub 1}/c) forming discrete dimeric units bonded through H-bonds, while compounds 2 and 3 crystallize in the triclinic (P−1) and the monoclinic (C2/c) systems, respectively. Compound 3, showing three different coordination numbers (4, 5 and 6) for the zinc atoms, has also been obtained by thermal treatment of 1 (probed by high-temperature XRPD experiments). The crystalline features of these compounds, related to the coordination environments for the zinc atoms in each structure, provoke the increase of the relative fluorescence for 2 and 3, compared to the free phenanthroline. Thermal analysis (TG and DSC) and XPS studies have been also carried out for all compounds. - Graphical abstract: Three new coordination compounds of zinc with 2-carboxyethylphosphonic acid (H{sub 2}PPA) and phenanthroline have been obtained by hydrothermal synthesis. The crystalline structure depends on the different coordination environments of the zinc atoms (see two comparative Zn{sub 6}-moieties). The influence of the different coordination modes of H{sub 2}PPA with the central atom in all structures have been studied, being found new coordination modes for this ligand. Several compounds show a significant increase in relative fluorescence with respect to the free phenanthroline. - Highlights: • Compounds have been obtained modifying the reaction time and the rate of reagents. • Dimensionality and crystalline structure is a function of the zinc environments. • New coordination modes for 2-carboxyethylphosphonic acid are reported. • 3D-compound presents three different coordination environments for the zinc atoms. • Fluorescence properties are related to the structural dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Diverse Cd{sup II} coordination complexes derived from bromide isophthalic acid binding with auxiliary N-donor ligands

The coordination characteristics of 4-bromoisophthalic acid (4-Br-H{sub 2}ip) have been investigated in a series of Cd{sup II}-based frameworks. Hydrothermal reactions of Cd{sup II} salts and 4-Br-H{sub 2}ip together with flexible or semiflexible N-donor auxiliary ligands resulted in the formation of four three-dimensional coordination complexes with diverse structures: (Cd(bix){sub 0.5}(bix){sub 0.5}(4-Br-ip)]·H{sub 2}O){sub n} (1), [Cd(bbi){sub 0.5}(bbi){sub 0.5}(4-Br-ip)]{sub n} (2), ([Cd(btx){sub 0.5}(4-Br-ip)(H{sub 2}O)]·0.5CH{sub 3}OH·H{sub 2}O){sub n} (3) and ([Cd(bbt){sub 0.5}(4-Br-ip)(H{sub 2}O)]·3·5H{sub 2}O){sub n} (4). These compounds were characterized by elemental analyses, IR spectra, single-crystal and powder X-ray diffraction. They displayed diverse structures depending on the configuration of the 4-connected metal node, the coordination mode of the 4-Br-H{sub 2}ip, the coordination ability and conformationally flexibility of the N-donor auxiliary. Compound 1 exhibits 3-fold interpenetrated 6{sup 6} topology and compound 2 has a 4{sup 12} topology. Compounds 3–4 have similar 3D pillar-layered structures based on 3,4-connected binodal net with the Schläfli symbol of (4·3{sup 8}). The thermal stabilities and photoluminescence properties of them were discussed in detail. - Graphical abstract: Four 3D Cd{sup II} coordination complexes on the basis of 4-bromoisophthalic acid (4-Br-H{sub 2}ip) and two types of flexible (bbi, bbt) and semiflexible (bix, btx) N-donor ligands are prepared. They displayed diverse topology structures of 6{sup 6} (1), 4{sup 12} (2) and 4·3{sup 8} (3−4), depending on the configuration of the 4-connected metal node, the coordination mode of the 4-Br-H{sub 2}ip, the coordination ability and conformationally flexibility of the N-donor auxiliary ligand. - Highlights: • Four 3D Cd{sup II} coordination complexes based on 4-Br-H{sub 2}ip and flexible/semiflexible N-donor ligands have been synthesized. • They displayed diverse topology structures of 6{sup 6} for 1, 4{sup 12} for 2 and 4·3{sup 8} for 3–4. • The structural diversity depends on the configuration of 4-Br-H{sub 2}ip and the coordination behaviors of the auxiliary ligand.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Optimized coordinates in vibrational coupled cluster calculations

The use of variationally optimized coordinates, which minimize the vibrational self-consistent field (VSCF) ground state energy with respect to orthogonal transformations of the coordinates, has recently been shown to improve the convergence of vibrational configuration interaction (VCI) towards the exact full VCI [K. Yagi, M. Keçeli, and S. Hirata, J. Chem. Phys. 137, 204118 (2012)]. The present paper proposes an incorporation of optimized coordinates into the vibrational coupled cluster (VCC), which has in the past been shown to outperform VCI in approximate calculations where similar restricted state spaces are employed in VCI and VCC. An embarrassingly parallel algorithm for variational optimization of coordinates for VSCF is implemented and the resulting coordinates and potentials are introduced into a VCC program. The performance of VCC in optimized coordinates (denoted oc-VCC) is examined through pilot applications to water, formaldehyde, and a series of water clusters (dimer, trimer, and hexamer) by comparing the calculated vibrational energy levels with those of the conventional VCC in normal coordinates and VCI in optimized coordinates. For water clusters, in particular, oc-VCC is found to gain orders of magnitude improvement in the accuracy, exemplifying that the combination of optimized coordinates localized to each monomer with the size-extensive VCC wave function provides a supreme description of systems consisting of weakly interacting sub-systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Collective coordinate fix in the path integral

Collective coordinates are frequently employed in path integrals to manage divergences caused by fluctuations around saddle points that align with classical symmetries. These coordinates parametrize a manifold of zero modes and more broadly provide judicious coordinates on the space of fields. However, changing from local coordinates around a saddle point to more global collective coordinates is remarkably subtle. The main complication is that the mapping from local coordinates to collective coordinates is generically multivalued. Consequently one is forced to either restrict the domain of path integral in a delicate way, or otherwise correct for the multivaluedness by dividing the path integral by certain intersection numbers. We provide a careful treatment of how to fix collective coordinates while accounting for these intersection numbers, and then demonstrate the importance of the fix for free theories. We also provide a detailed study of the fix for interacting theories and show that the contributions of higher intersections to the path integral can be nonperturbatively suppressed. Using a variety of examples ranging from single-particle quantum mechanics to quantum field theory, we explain and resolve various pitfalls in the implementation of collective coordinates. Published by the American Physical Society 2024

Bhattacharya, Arindam (ORCID:0000000244578926)↗

DOE OSTI2013

The NSLS-II Alignment Coordinate System Conventions

For NSLS-II construction activities, a construction coordinate system is established with certain connections to geodetic NY State Plane Coordinate System, while physicists design the lattice and layout of accelerator and beam lines in a relatively dependent virtual space with their beam following coordinate system. In engineering design process, mechanical drawing designers, and beam line experts may both have their own coordinate system in a self-convenient manner. This situation will bring out problems of consistency and eventually lead to potential chaos for survey and alignment work. Therefore, it prompts to establish coordinate conventions recognized by all the relevant groups in order to smooth the coordinate processing flow when executing the alignment task according to specific design. Here descriptions about several existing coordinate system will be delineated and the definition of accelerator alignment coordinate system will be emphasized. The rotation and translation mathematical parameters will be given to allow for easy transformation. All the units are in meters. A programming code has been written to deal with a key requirement of integrating components’ fiducials into storage ring coordinate system. The parameters and code can be validated and tested by relevant groups.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Numerical solution of flow problems using body-fitted coordinate systems

The paper deals with numerically generated boundary-fitted coordinate systems. This procedure eliminates the shape of the boundaries as a complicating factor and allows the flow about arbitrary boundaries to be treated essentially as easily as that about simple boundaries. The technique of boundary-fitted coordinate systems is based on a method of automatic numerical generation of a general curvilinear coordinate system having a coordinate line coincident with each boundary of a general multiconnected region involving any number of arbitrarily shaped boundaries. Once the curvilinear coordinate system is generated, any partial differential system of interest may be solved on the coordinate system by transforming the equations and solving the resulting system in finite-difference approximation on the rectangular transformed plane. Attention is given to the types of boundary-fitted coordinate systems, coordinate system control, operation of the coordinate codes, solution of partial differential equations, application to free-surface flow, and other applications of interest.

Thompson, J. F.↗

NASA NTRS1982

Numerical grid generation; Proceedings of the Symposium on Numerical Generation of Curvilinear Coordinate Systems and Their Use in the Numerical Solution of Partial Differential Equations, Nashville, TN, April 13-16, 1982

General curvilinear coordinate systems are considered along with the error induced by coordinate systems, basic differential models for coordinate generation, elliptic grid generation, conformal grid generation, algebraic grid generation, orthogonal grid generation, patched coordinate systems, and solid mechanics applications of boundary fitted coordinate systems. Attention is given to coordinate system control and adaptive meshes, the application of body conforming curvilinear grids for finite difference solution of external flow, the use of solution adaptive grids in solving partial differential equations, adaptive gridding for finite difference solutions to heat and mass transfer problems, and the application of curvilinear coordinate generation techniques to the computation of internal flows. Other topics explored are related to the solution of nonlinear water wave problems using boundary-fitted coordinate systems, the numerical modeling of estuarine hydrodynamics on a boundary-fitted coordinate system, and conformal grid generation for multielement airfoils.

Thompson, J. F.↗

NASA NTRS2014

Coordination Between Sectors in Shared Airspace Operations

Recent studies have shown that a more efficient use of airspace may involve shared airspace operations, i.e., temporal as well as spatial separation of arrival and departure flows [1][2]. Temporal separation would permit a departure aircraft to fly through an arrival flow, depending on an available gap. This would necessitate careful and precise coordination between controllers in different sectors. Three methods of coordination which permit the penetration of a controller's airspace by another controller's aircraft are described: point out, look-and-go, and prearranged coordination procedure. Requirements of each method are given, along with associated problems that have surfaced in the field as described by Aviation Safety and Reporting System (ASRS) and other reports. A Human-in-the-Loop simulation was designed to compare two of the methods: point out and prearranged coordination procedures. In prearranged coordination procedures (P-ACP), the controllers control an aircraft in another controller's airspace according to specified prearranged procedures, without coordinating each individual aircraft with another controller, as is done with point outs. In the simulation, three experienced controllers rotated through two arrival sectors and a non-involved arrival sector of a Terminal Radar Approach Control (TRACON) airspace. Results of eighteen one-hour simulation runs (nine in each of the two conditions) showed no impact of the coordination method on separation violations nor on arrival times for 208 departing aircraft crossing an arrival stream. Participant assessment indicated that although both coordination conditions were acceptable, the prearranged coordination procedure condition was slightly safer, more efficient, timely, and overall, worked better operationally. Problems arose in the point out condition regarding controllers noticing acceptance of point outs. Also, in about half of the point-out runs, time pressure was felt to have had an impact on when and if the departures could cross an arrival stream. An additional problem with point outs may be confusion in the field about which controller has responsibility for separating point-out aircraft from other aircraft.

Parke, Bonny↗

DOE OSTI2023

Review of Carbon Support Coordination Environments for Single Metal Atom Electrocatalysts (SACS)

This topical review focuses on the distinct role of carbon support coordination environment of single-atom catalysts (SACs) for electrocatalysis. The article begins with an overview of atomic coordination configurations in SACs, including a discussion of the advanced characterization techniques and simulation used for understanding the active sites. A summary of key electrocatalysis applications is then provided. These processes are oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), nitrogen reduction reaction (NRR), and carbon dioxide reduction reaction (CO 2 RR). The review then shifts to modulation of the metal atom-carbon coordination environments, focusing on nitrogen and other non-metal coordination through modulation at the first coordination shell and modulation in the second and higher coordination shells. Representative case studies are provided, starting with the classic four-nitrogen-coordinated single metal atom (M$-$N 4 ) based SACs. Bimetallic coordination models including homo-paired and hetero-paired active sites are also discussed, being categorized as emerging approaches. The theme of the discussions is the correlation between synthesis methods for selective doping, the carbon structure–electron configuration changes associated with the doping, the analytical techniques used to ascertain these changes, and the resultant electrocatalysis performance. In conclusion, critical unanswered questions as well as promising underexplored research directions are identified.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes

Hypothesis: The precipitation and dissolution of aluminum-bearing mineral phases in aqueous systems often proceed via changes in both aluminum coordination number and connectivity, complicating molecular-scale interpretation of the transformation mechanism. Here, the thermally induced transformation of crystalline sodium aluminum salt hydrate, a phase comprised of monomeric octahedrally coordinated aluminate which is of relevance to industrial aluminum processing, has been studied. Because intermediate aluminum coordination states during melting have not previously been detected, it is hypothesized that the transition to lower coordinated aluminum ions occurs within a highly disordered quasi-two-dimensional phase at the solid-solution interface. Experiments and simulations: In this work, in situ X-ray diffraction (XRD), Raman and 27 Al nuclear magnetic resonance (NMR) spectroscopy were used to monitor the melting transition of nonasodium aluminate hydrate (NSA, Na 9 [Al(OH) 6 ] 2 ·3(OH)·6H 2 O). A mechanistic interpretation was developed based on complementary classical molecular dynamics (CMD) simulations including enhanced sampling. A reactive forcefield was developed to bridge speciation in the solution and in the solid phase. Findings: In contrast to classical dissolution, aluminum coordination change proceeds through a dynamically stabilized ensemble of intermediate states in a disordered layer at the solid-solution interface. In both melting and dissolution of NSA, octahedral, monomeric aluminum transition through an intermediate of pentahedral coordination. The intermediate dehydroxylates to form tetrahedral aluminate (Al(OH)$_4^–$) in the liquid phase. This coordination change is concomitant with a breaking of the ionic aluminate-sodium ion linkages. The solution phase Al(OH)$_4^–$ ions subsequently polymerize into polynuclear aluminate ions. However, there are some differences between bulk melting and interfacial dissolution, with the onset of the surface-controlled process occurring at a lower temperature (~30 °C) and the coordination change taking place more gradually as a function of temperature. This work to determine the local structure and dynamics of aluminum in the disordered layer provides a new basis to understand mechanisms controlling aluminum phase transformations in highly alkaline solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

New water soluble heterometallic complex showing unpredicted coordination modes of EDTA

A mesoporous 3D polymeric complex (I) having formula ([Zr(IV)O-μ{sup 3}-(EDTA)Fe(III)OH]·H{sub 2}O){sub n} has been crystallized and characterized by various techniques. Single-crystal X-ray diffraction analysis revealed that complex (I) crystallized in chiral monoclinic space group Cc (space group no. 9) with unexpected coordination modes of EDTA and mixture of two transition metal ions. In this complex, the coordination number of Zr(IV) ion is seven where four carboxylate oxygen atoms, two nitrogen atoms, one oxide atom are coordinating with Zr(IV). Fe(III) is four coordinated and its coordination environment is composed of three different carboxylic oxygen atoms from three different EDTA and one oxygen atom of –OH group. The structure consists of 4-c and 16-c (2-nodal) net with new topology and point symbol for net is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern showed that the coordination polymer is quite stable even after losing water molecule and –OH ion. Quenching behavior in fluorescence of ligand is observed by complexation with transition metal ions is due to n–π⁎ transition. The SEM micrograph shows the morphology of complex (I) exhibits spherical shape with size ranging from 50 to 280 nm. The minimum N{sub 2} (S{sub BET}=8.7693 m{sup 2}/g) and a maximum amount of H{sub 2} (high surface area=1044.86 m{sup 2}/g (STP)) could be adsorbed at 77 K. From DLS study, zeta potential is calculated i.e. −7.94 shows the negative charges on the surface of complex. Hirshfeld surface analysis and fingerprint plots revealed influence of weak or non bonding interactions in crystal packing of complex. - Graphical abstract: The complex (I) crystallized with unexpected coordination modes of EDTA having 4-c, 16-c net with new topology and point symbol is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern proved its stability with high preference of H{sub 2} uptake by complex. - Highlights: • 3D complex having unexpected coordination modes of EDTA with Zr(IV) and Fe(III). • The structure consists of 4-c and 16-c (2-nodal) net with new topology. • Reasonable S{sub BET} (8.7693 m{sup 2}/g) but high H{sub 2} uptake (1044.86 m{sup 2}/g) due to limited pore size. • Quenching behavior due to n–π⁎ transition by complexation with transition metal ions. • From DLS study, zeta potential value is −7.94.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Complexations of Ln(III) with SnS{sub 4}H and Sn{sub 2}S{sub 6}: Solvothermal syntheses and characterizations of lanthanide coordination polymers with thiostannate and polyamine mixed ligands

Polymeric lanthanide complexes with thiostannate and polyamine mixed ligands, [Ln(peha)(μ–SnS{sub 4}H)]{sub n} [Ln=La (1a), Nd (1b)] and [(Ln(tepa)(μ–OH)){sub 2}(μ–Sn{sub 2}S{sub 6})]{sub n}nH{sub 2}O [Ln=Nd (2a), Sm (2b), Gd (2c), Dy (2d)] (peha=pentaethylenehexamine, tepa=tetraethylenepentamine) were respectively prepared in peha and tepa coordinative solvents by the solvothermal methods. In 1a and 1b, the Ln{sup 3+} ions are coordinated by a hexadentate peha ligand forming [Ln(peha)]{sup 3+} units. The [SnS{sub 4}H]{sup 3−} anion chelates a [Ln(peha)]{sup 3+} unit via two S atoms and coordinates to another [Ln(peha)]{sup 3+} unit via the third S atom. As a result, the [Ln(peha)]{sup 3+} units are connected into coordination polymers [Ln(peha)(μ–SnS{sub 4}H)]{sub n} by an unprecedented tridentate μ–η{sup 1},η{sup 2}–SnS{sub 4}H bridging ligands. In 2a–2d, the Ln{sup 3+} ions are coordinated by a pentadentate tepa ligand, and two [Ln(tepa)]{sup 3+} units are joined by two μ–OH bridges to form a binuclear [(Ln(tepa)(μ–OH)){sub 2}]{sup 4+} unit. Behaving as a bidentate μ–η{sup 1}, η{sup 1}–Sn{sub 2}S{sub 6} bridging ligand, the Sn{sub 2}S{sub 6} unit connects [(Ln(tepa)(μ–OH)){sub 2}]{sup 4+} units into a neutral coordination polymer [(Ln(tepa)(μ–OH)){sub 2}(μ–Sn{sub 2}S{sub 6})]{sub n} via the trans S atoms. The Ln{sup 3+} ions are in distorted monocapped square antiprismatic and bicapped trigonal prismatic environments in [(Ln(peha)(μ–SnS{sub 4}H)]{sub n} and [(Ln(tepa)(μ–OH)){sub 2}(μ–Sn{sub 2}S{sub 6})]{sub n}, respectively. The denticities of ethylene polyamine play an important role on the formation and complexation of the thiostannate in the presence of lanthanide ions. Compounds 1a–2d show well-defined absorption edges with band gaps between 2.81 and 3.15 eV. - Graphical abstract: Lanthanide coordination polymers concerning thiostannate ligands were prepared by the solvothermal methods, and μ{sub 3}–SnS{sub 4}H and μ–Sn{sub 2}S{sub 6} ligands to Ln(III) centers were obtained. - Highlights: • Lanthanide coordination polymers were prepared in polyamines with higher denticity. • The μ–η{sup 1},η{sup 2}–SnS{sub 4}H and μ–η{sup 1},η{sup 1}–Sn{sub 2}S{sub 6} ligands to Ln(III) centers were obtained. • Effect of amine on the complexation of Ln(III) with thiostannate is observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Stable, Efficient Iron Electrodeposition via Anion-Directed Control of Fe(II) Coordination

Traditional steelmaking processes consume about 7% of the world’s energy supply, with reduction of iron oxides into iron via blast furnaces representing the most energy-demanding and capital-intensive step. To economize and modularize iron reduction processes, we aim to develop an electrodeposition technique to reduce aqueous iron ions to metallic iron. However, the hydrogen reduction reaction (HER) occurs at a more positive standard reduction potential than the iron reduction reaction. In addition, aqueous Fe(II) cations easily precipitate at mildly acidic conditions (pH ≥ 3), which limits the deposition efficiency and degrades deposit quality. To address these challenges, we first search for anions that have intermediate coordination strength with Fe(II) based on the hard-soft acid-base theory, trading a slightly more negative Fe(II) reduction potential for a considerably broader pH stability range. We select citrate with predicted intermediate coordination strength, in combination with more weakly coordinating anions (e.g., SO 4 2- , Cl - ) to control the coordination structure of Fe 2+ for improved electrolyte stability and electrodeposition behavior. We find that citrate coordination stabilizes Fe 2+ -based electrolytes at higher pH conditions (4.8–5.5), significantly extending their shelf life while also suppressing HER during Fe electrodeposition by orders of magnitude. To measure Faradaic efficiencies (FE), we developed a straightforward, titration-based methodology to quantify the amount of deposited iron regardless of the rate of concurrent HER. Although coordination between citrate and Fe 2+ decreases the reduction potential of Fe(II), high FE (≥98%) was achieved at 10 mA cm -2 . FE and achievable deposition rates are tunable by both concentration and the ratio of Fe 2+ to citrate. In all cases, Raman spectroscopy and X-ray diffraction (XRD) reveal that iron deposition in citrate-containing electrolytes suppresses iron oxide/hydroxide precipitation, in contrast to deposits generated in citrate-free electrolytes. Altogether, this work demonstrates that citrate-mediated anion coordination enables high-purity iron electrodeposition with increased FE, high current density, and improved electrolyte stability. This multi-anion coordination strategy provides a versatile framework for designing stable electrolyte and efficient metal electrodeposition.

coordination↗

DOE OSTI2021

Coordinated Modeling of Electric Grid and Natural Gas Network Operations

Presentation based upon full report of a Colorado case study and coordination framework, which is available at https://www.nrel.gov/docs/fy20osti/77096.pdf. JISEA analysts Brian Sergi, Omar Guerra, and Bri-Mathias Hodge will present on recent JISEA work on coordination between the natural gas and electricity sectors. Power and gas are becoming increasingly interdependent but weren't designed to function together. How does greater coordination impact system operations with different levels of solar and wind penetrations? This free JISEA presentation will take place in a Webinar on Tuesday, May 11, 2021 at 12 p.m.: Learn how greater coordination between the natural gas and electricity sectors impacts system operations with different levels of solar and wind penetrations. Presentation information includes: Historical and projected data for natural gas consumption and power generation in the United States as demonstrated by 2014 East Coast Polar Vortex, 2021 Texas Winter Storm Uri. Showing coupling points, FERC identified need for better coordination, different levels of coordination (decision making and optimization control), coordination framework. Case study on Colorado Front Range, ramping requirements and gas nominations, real-time dispatch (June and December scenarios), results of analysis of impacts of coordination on unserved load. Total real-time gas offtakes by node, impacts on unserved gas, effect on CO2 emissions. Discussions on clusions drawn from Colorado Case study expanded co-simulation via HELICS, objectives of the HELICS+ natural gas use case, modeling of hydrogen blending, techno economic assessment of blending, and blending impacts on energy content and pressure.

analysis↗

DOE OSTI2026

Online task-space motion control for positioner-coordinated multi-robot manufacturing systems

Incorporating multiple robotic manipulators into large-scale manufacturing systems enhances production efficiency and expands manufacturing capabilities beyond those of single-robot systems. Workpiece positioners in robotic manufacturing have demonstrated significant benefits for process optimization, but coordination strategies for multi-robot systems with shared positioners have received limited attention. This work presents a task-space coordinated trajectory-tracking control framework for multi-robot manufacturing systems, in which robots coordinate their motions within a shared, dynamic workpiece positioning frame. A workpiece positioner actively adjusts the pose of the manufactured component to enable greater operational concurrency and improve overall production efficiency. The proposed motion-coordination scheme employs a distributed and scalable architecture, supporting coordination across heterogeneous multi-robot systems. Two optimization methodologies are introduced to manage kinematic redundancies and maintain continuous, near-optimal operation throughout the manufacturing process. The first strategy exploits a task-space dimensionality reduction to achieve locally optimal configurations by leveraging symmetry-axis rotations of the tool. The second strategy utilizes the workpiece positioner to drive the coordinated robots toward stable and kinematically favorable configurations. For both optimization strategies, multiple objectives are defined to improve key performance metrics, including manipulability, configuration consistency, proximity to mechanical limits, and motion efficiency. Addressing a key limitation of existing coordination approaches, the framework is designed around online setpoint modification, allowing coordinated robots to respond effectively to in-situ process feedback. The proposed control framework is validated using the Robot Operating System (ROS) middleware on a combination of physical and simulated multi-robot system hardware.

Arbogast, Alex [ORNL] (ORCID:0000000154740723)↗

DOE OSTI2014

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O–H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λ{sub pq} = ∑{sub s}|p{sub s} − q{sub s}|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm{sup −1}, respectively.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Spontaneous bodily coordination varies across affective and intellectual child-adult interactions

Research on child-adult interactions has identified that the morphology of bodily coordination seems to be sensitive to age and type of interaction. Mirror-like imitation emerges earlier in life and is more common during emotionally laden interactions, while anatomical imitation is acquired later and associated with cognitive tasks. However, it remains unclear whether these morphologies also vary with age and type of interaction during spontaneous coordination. Here we report a motion capture study comparing the spontaneous coordination patterns of thirty-five 3-year-old (20 girls; M age = 3.15 years) and forty 6-year-old children (20 girls; M age = 6.13 years) interacting with unacquainted adults during two storytelling sessions. The stories narrated the search of a character for her mother (Predominantly Affective Condition) or an object (Predominantly Intellectual Condition) inside a supermarket. Results show that children of both ages consistently coordinated their spontaneous movements towards adult storytellers, both in symmetric and asymmetric ways. However, symmetric coordination was more prominent in 3-year-old children and during predominantly emotional interactions, whereas asymmetric coordination prevailed in 6-year-old children and during predominantly intellectual interactions. These results add evidence from spontaneous interactions in favor of the hypothesis that symmetric coordination is associated with affective interactions and asymmetric coordination with intellectual ones.

Cornejo, Carlos↗

NASA NTRS2017

Time-Coordination Strategies and Control Laws for Multi-Agent Unmanned Systems

Time-critical coordination tools for unmanned systems can be employed to enforce the type of temporal constraints required in terminal control areas, ensure minimum distance requirements among vehicles are satisfied, and successfully perform coordinated missions. In comparison with previous literature, this paper presents an ampler spectrum of coordination and temporal specifications for unmanned systems, and proposes a general control law that can enforce this range of constraints. The constraint classification presented con- siders the nature of the desired arrival window and the permissible coordination errors to define six different types of time-coordination strategies. The resulting decentralized coordination control law allows the vehicles to negotiate their speeds along their paths in response to information exchanged over the communication network. This control law organizes the different members in the fleet hierarchically per their behavior and informational needs as reference agent, leaders, and followers. Examples and simulation results for all the coordination strategies presented demonstrate the applicability and efficacy of the coordination control law for multiple unmanned systems.

Puig-Navarro, Javier↗