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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Altering the spectroscopy, electronic structure, and bonding of organometallic curium(III) upon coordination of 4,4'–bipyridine

Structural and electronic characterization of (Cp' 3 Cm) 2 (μ–4,4'–bpy) (Cp' = trimethylsilylcyclopentadienyl, 4,4'–bpy = 4,4'–bipyridine) is reported and provides a rare example of curium–carbon bonding. Cp' 3 Cm displays unexpectedly low energy emission that is quenched upon coordination by 4,4'–bipyridine. Electronic structure calculations on Cp' 3 Cm and (Cp' 3 Cm) 2 (μ–4,4'–bpy) rule out significant differences in the emissive state, rendering 4,4'–bipyridine as the primary quenching agent. Comparisons of (Cp' 3 Cm) 2 (μ–4,4'–bpy) with its samarium and gadolinium analogues reveal atypical bonding patterns and electronic features that offer insights into bonding between carbon with f-block metal ions. Here we show the structural characterization of a curium–carbon bond, in addition to the unique electronic properties never before observed in a curium compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory

Zr-based metal–organic frameworks (Zr-MOFs) have been widely used as ion adsorbents for the removal or extraction of toxic and/or radionuclide species from aqueous solutions. However, the mechanisms by which uranyl cations (UO 2 2+ ) interact with Zr-MOFs have not been established. In this work, the nature of the bonding of uranyl cations with a Zr-MOF was determined using density functional theory for nineteen structurally distinct candidate complexes. Further, the results showed that in all cases the binding energy was of the order of 1.5 eV, but depended on the specific bonding site. The most stable structure involved coordination of the uranyl cation and two structurally distinct oxygens in the Zr-MOF metal node. It was also found that higher degree of deprotonation in Zr-MOF correlated with higher binding energy between the Zr-MOF and uranyl cations. These insights can aid in the design of Zr-MOFs with optimized features for efficient capture of uranyl cations.

36 MATERIALS SCIENCE↗

NASA NTRS2010

Handling Emergency Management in [an] Object Oriented Modeling Environment

It has been understood that protection of a nation from extreme disasters is a challenging task. Impacts of extreme disasters on a nation's critical infrastructures, economy and society could be devastating. A protection plan itself would not be sufficient when a disaster strikes. Hence, there is a need for a holistic approach to establish more resilient infrastructures to withstand extreme disasters. A resilient infrastructure can be defined as a system or facility that is able to withstand damage, but if affected, can be readily and cost-effectively restored. The key issue to establish resilient infrastructures is to incorporate existing protection plans with comprehensive preparedness actions to respond, recover and restore as quickly as possible, and to minimize extreme disaster impacts. Although national organizations will respond to a disaster, extreme disasters need to be handled mostly by local emergency management departments. Since emergency management departments have to deal with complex systems, they have to have a manageable plan and efficient organizational structures to coordinate all these systems. A strong organizational structure is the key in responding fast before and during disasters, and recovering quickly after disasters. In this study, the entire emergency management is viewed as an enterprise and modelled through enterprise management approach. Managing an enterprise or a large complex system is a very challenging task. It is critical for an enterprise to respond to challenges in a timely manner with quick decision making. This study addresses the problem of handling emergency management at regional level in an object oriented modelling environment developed by use of TopEase software. Emergency Operation Plan of the City of Hampton, Virginia, has been incorporated into TopEase for analysis. The methodology used in this study has been supported by a case study on critical infrastructure resiliency in Hampton Roads.

Tokgoz, Berna Eren↗

NASA NTRS1980

Singular perturbation equations for flexible satellites

Force equations of motion of the individual flexible elements of a satellite were obtained in a previous paper. Moment equations of motion of the composite bodies of a flexible satellite are to be developed using two sets of equations which form the basic system for any dynamic model of flexible satellites. This basic system consists of a set of N-coupled, nonlinear, ordinary, or partial differential equations, for a flexible satellite with n generalized, structural position coordinates. For single composite body satellites, N is equal to (n + 3); for dual-spin systems, N is equal to (n + 9). These equations involve time derivatives up to the second order. The study shows a method of avoiding this linearization by reducing the N equations to 3 or 9 nonlinear, coupled, first order, ordinary, differential equations involving only the angular velocities of the composite bodies. The solutions for these angular velocities lead to linear equations in the n generalized structural position coordinates, which can be solved by known methods.

Huang, T. C.↗

DOE OSTI2024

Size matters: altering the metal-surface coordination in micropores via structural confinement effects

Solid-state NMR experiments were used to investigate the dynamics of supported complexes grafted to a series of silica gel materials of varied pore sizes. Through dipolar recoupling measurements, we found that ligand dynamics were impeded in the more confined environments, as would be expected. A new form of motion involving the complex as a whole, however, appeared in the most restricted environment consisting of 22 Å diameter pores. These motions persisted down to –100 °C at which point the ligands were frozen on the NMR timescale. The newly observed dynamics could only result from the breaking of secondary dative metal–siloxane interactions that otherwise lock the complex in a preferred orientation on the surface. Crucially, these results show that confinement effects alone can be sufficient to reduce a grafted metal's effective coordination number in direct analogy to the synthesis of undercoordinated complexes using bulky ligands. Finally, this finding could have important implications in the synthesis of more active heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

Singular perturbation equations for flexible satellites

The dynamic model of a flexible satellite with n generalized structural position coordinates requires the solution of a set of N coupled nonlinear ordinary or partial differential equations. For single composite body satellites, N is equal to (n + 3). For dual-spin systems, N is equal to (n + 9). These equations usually involve time derivatives up to the second order. For large values of n, linearization of the system has so far been the only practicable way of solution. The present study shows a method of avoiding this linearization by reducing the N equations to three or nine nonlinear, coupled, first-order ordinary differential equations involving only the angular velocities of the composite bodies. The solutions for these angular velocities lead to linear equations in the n generalized structural position coordinates, which can then be solved by known methods.

Huang, T. C.↗

DOE OSTI2020

Solvation Structure and Electrochemical Properties of a New Weakly Coordinating Aluminate Salt as a Nonaqueous Electrolyte for Zinc Batteries

In continuation of our interest in developing multivalent electrolytes for energy storage, we report a new zinc salt with a weakly coordinating anion, tetrakis(perfluoro-tert-butoxy) aluminate (TPFA), as a stable electrolyte for nonaqueous systems. We examined the electrochemical and structural properties of this nonaqueous electrolyte in various solvents. ZnTPFA 2 supports highly reversible Zn deposition and stripping behavior in acetonitrile and ethereal solvents, with up to 91% Coulombic efficiency. A variety of analytical techniques were used to identify the local coordination structure around Zn 2+ in both the crystal phase and the solution phase, providing clear evidence of solvent coordination around the cation.

25 ENERGY STORAGE↗

DOE OSTI2024

Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database

Abstract Understanding lanthanide coordination chemistry can help develop new ligands for more efficient separation of lanthanides for critical materials needs. The Cambridge Structural Database (CSD) contains tens of thousands of single crystal structures of lanthanide complexes that can serve as a training ground for both fundamental chemical insights and future machine learning and generative artificial intelligence models. This work aims to understand the currently available structures of lanthanide complexes in CSD by analyzing the coordination shell, donor types, and ligand types, from the perspective of rare-earth element (REE) separations. We obtain four sets of lanthanide complexes from CSD: Subset 1, all Ln-containing complexes (49472 structures); Subset 2, mononuclear Ln complexes (27858 structures); Subset 3, mononuclear Ln complexes without cyclopentadienyl ligands (Cp) (26156 structures); Subset 4, Ln complexes with at least one 1,10-phenanthroline (phen) or its derivative as a coordinating ligand (2226 structures). The subsequent analysis of lanthanide complexes in these subsets examines the trends in coordination numbers and first shell distances as well as identifies and characterizes the ligands and donor groups. In addition, examples of Ln-complexes with commercially available complexants and phen-based ligands are interrogated in detail. This systematic investigation lays the groundwork for future data-driven ligand designs for REE separations based on the structural insights into the lanthanide coordination chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Insight into the structural ambiguity of actinide(IV) oxalate sheet structures: a case for alternate coordination geometries

Plutonium(IV) oxalate hexahydrate (Pu(C 2 O 4 ) 2 ∙ 6H 2 O; PuOx) is an important intermediate in the recovery of plutonium from used nuclear fuel. Its formation via precipitation is well studied, yet its crystal structure remains unknown. Instead, the crystal structure of PuOx is assumed to be isostructural with neptunium(IV) oxalate hexahydrate (Np(C 2 O 4 ) 2 ∙ 6H 2 O; NpOx) and uranium(IV) oxalate hexahydrate (U(C 2 O 4 ) 2 ∙ 6H 2 O; UOx) despite the high degree of unresolved disorder that exists when determining water positions in the crystal structures of the latter two compounds. Such assumptions regarding the isostructural behavior of the actinide elements have been used to predict the structure of PuOx for use in a wide range of studies. Herein, we report the first crystal structures for PuOx and Th(C 2 O 4 ) 2 · 6H 2 O (ThOx). This data, along with new characterization of UOx and NpOx, has resulted in the full determination of the structures and resolution of the disorder around the water molecules. Specifically, we identify the coordination of two water molecules with each metal center, which necessitates a change in oxalate coordination mode from axial to equatorial that has not been reported in the literature. Here this work exemplifies the need to revisit previous assumptions regarding fundamental actinide chemistry, which are heavily relied upon within the current nuclear field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture

In this study, the structure and coordination environment of two 3d transition elements (Ni and Cr) is investigated in a molten chloride salt system. Electronic absorption spectroscopy was employed to elucidate their coordination environment in 3LiCl-2KCl eutectic salt, as a function of temperature. Density functional theory (DFT) modeling was used to determine the coordination environment of the transition metal species in the eutectic composition as well as the optical spectra computationally. The Ni 2+ and Cr 3+ exist in a tetrahedral and octahedral coordination environment, respectively, in eutectic salt. The spectra thus obtained were compared with the experimental data; a reasonable qualitative agreement was obtained between experimental and computational Ni 2+ and Cr 3+ spectra, and the coordination of both elements in the eutectic composition were in excellent agreement with the experimentally determined results. Computational results were also obtained for two 4d elements, Mo 3+ and Nb 3+ , with both quantum molecular dynamics (QMD) and hybrid functional optical spectra indicating octahedral coordination.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Towards a mechanistic understanding of the sol–gel syntheses of ternary carbides

Sol–gel chemistry, while being extremely established, is to this day not fully understood, and much of the underlying chemistry and mechanisms are yet to be unraveled. Here, in this work, we elaborate on the sol–gel chemistry of Cr 2 GaC, the first layered ternary carbide belonging to the MAX phase family to ever be synthesized using this wet chemical approach. Leveraging a variety of both in- and ex situ characterization techniques, including X-ray and neutron powder diffraction, X-ray absorption fine structure analyses, total scattering analyses, and differential scanning calorimetry coupled with mass spectrometry, in-depth analyses of the local structures and reaction pathways are elucidated. While the metals first form tetrahedrally and octahedrally coordinated oxidic structures, that subsequently grow and crystallize into oxides, the carbon source citric acid sits on a separate reaction pathway, that does not merge with the metals until the very end. In fact, after decomposing it remains nanostructured and disordered graphite until the temperature allows for the reduction of the metal oxides into the layered carbide. Based on this, we hypothesize that the method is mostly applicable to systems where the needed metals are reducible by graphite around the formation temperature of the target phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

The James Webb Space Telescope

The James Webb Space Telescope (JWST) is a 6.6m diameter, segmented, deployable telescope for cryogenic IR space astronomy (approx.40K). The JWST Observatory architecture includes the Optical Telescope Element and the Integrated Science Instrument Module (ISIM) element that contains four science instruments (SI) including a Guider. The ISIM optical metering structure is a roughly 2.2x1.7x2.2mY, asymmetric frame that is composed of carbon fiber and resin tubes bonded to invar end fittings and composite gussets and clips. The structure supports the SIs, isolates the SIs from the OTE, and supports thermal and electrical subsystems. The structure is attached to the OTE structure via strut-like kinematic mounts. The ISM structure must meet its requirements at the approx.40K cryogenic operating temperature. The SIs are aligned to the structure s coordinate system under ambient, clean room conditions using laser tracker and theodolite metrology. The ISM structure is thermally cycled for stress relief and in order to measure temperature-induced mechanical, structural changes. These ambient-to-cryogenic changes in the alignment of SI and OTE-related interfaces are an important component in the JWST Observatory alignment plan and must be verified.

Nowak, Maria↗

NASA NTRS2007

Photogrammetric Metrology for the James Webb Space Telescope Integrated Science Instrument Module

The James Webb Space Telescope (JWST) is a 6.6m diameter, segmented, deployable telescope for cryogenic IR space astronomy (approximately 40K). The JWST Observatory architecture includes the Optical Telescope Element and the Integrated Science Instrument Module (ISIM) element that contains four science instruments (SI) including a Guider. The ISM optical metering structure is a roughly 2.2x1.7x2.2m, asymmetric frame that is composed of carbon fiber and resin tubes bonded to invar end fittings and composite gussets and clips. The structure supports the SIs, isolates the SIs from the OTE, and supports thermal and electrical subsystems. The structure is attached to the OTE structure via strut-like kinematic mounts. The ISIM structure must meet its requirements at the approximately 40K cryogenic operating temperature. The SIs are aligned to the structure's coordinate system under ambient, clean room conditions using laser tracker and theodolite metrology. The ISIM structure is thermally cycled for stress relief and in order to measure temperature-induced mechanical, structural changes. These ambient-to-cryogenic changes in the alignment of SI and OTE-related interfaces are an important component in the JWST Observatory alignment plan and must be verified. We report on the planning for and preliminary testing of a cryogenic metrology system for ISIM based on photogrammetry. Photogrammetry is the measurement of the location of custom targets via triangulation using images obtained at a suite of digital camera locations and orientations. We describe metrology system requirements, plans, and ambient photogrammetric measurements of a mock-up of the ISIM structure to design targeting and obtain resolution estimates. We compare these measurements with those taken from a well known ambient metrology system, namely, the Leica laser tracker system. We also describe the data reduction algorithm planned to interpret cryogenic data from the Flight structure. Photogrammetry was selected from an informal trade study of cryogenic metrology systems because its resolution meets sub-allocations to ISIM alignment requirements and it is a non-contact method that can in principle measure six degrees of freedom changes in target location. In addition, photogrammetry targets can be readily related to targets used for ambient surveys of the structure. By thermally isolating the photogrammetry camera during testing, metrology can be performed in situ during thermal cycling. Photogrammetry also has a small but significant cryogenic heritage in astronomical instrumentation metrology. It was used to validate the displacement/deformation predictions of the reflectors and the feed horns during thermal/vacuum testing (90K) for the Microwave Anisotropy Probe (MAP). It also was used during thermal vacuum testing (100K) to verify shape and component alignment at operational temperature of the High Gain Antenna for New Horizons. With tighter alignment requirements and lower operating temperatures than the aforementioned observatories, ISIM presents new challenges in the development of this metrology system.

Nowak, Maria↗

NASA NTRS2008

Recent Developments in the Alignment and Test Plans for the James Webb Space Telescope Integrated Science Instrument Module

Ohl, Raymond↗

NASA NTRS1992

A second-order structural identification procedure via state space-based system identification

A theory is presented for transforming the system theory-based realization models into the corresponding physical coordinate-based structural models. The theory has been implemented into a computational procedure and applied to several example problems. The results show that the present transformation theory yields an objective model basis possessing a unique set of structural parameters from an infinite set of equivalent system realization models. For proportionally damped systems, the transformation directly and systematically yields the normal modes and modal damping. When non-proportional damping is present, the relative magnitude and phase of the damped model shapes are separately characterized, and a corrective transformation is then employed to capture the undamped normal modes and non-diagonal modal damping matrix.

Alvin, K. F.↗

NASA NTRS1999

Coordinated XTE Observations of Coronal Structure and Flares on the Rs CVn Binary Sigma(sup 2) CrB

This NASA grant supported my RXTE observing and data analysis during AO2. The research involved a 100 kilosecond observation of the active RS CVn binary sigma(sup 2) CrB obtained on 1997 March 11-13. This observation covered two orbits of the binary (2.5 days elapsed time) as part of a coordinated satellite and ground-based study of coronal structure and flaring within this system. Simultaneous data was obtained from the ASCA X-ray satellite and the Very Large Array radio telescope. The one month of effort funded for the PI was used to calibrate and analyze the RXTE data. Additional research effort on this project to lead to a final publication has been provided from LTSA and GSRP grants. An initial attempt was made to calibrate the RXTE data in May 1997 but the results were disappointing with poor background subtraction leading to a relatively noisy PCA light curve. Subsequently major improvements have been made in the calibration techniques for low count rate PCA data and we returned to Goddard Space Flight Center in February 1999 when we were able to produce vastly better calibrated data. The RXTE results are currently being integrated with the ASCA and VLA data and a paper should be submitted by the end of summer 1999.

Brown, Alexander↗

DOE OSTI2022

Machine learning magnetism classifiers from atomic coordinates

The determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and nonmagnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magneticelement(s). Ourworkrepresents onestepforwardtosolvingthegrand challenge of full magnetic structure determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Bim-to-fea Conversion Program

The purpose of this program is to enable interoperability between BIM-based architectural design software (i.e., Revit, ArchiCAD, AVEVA E3D) to structural analysis software (i.e., SAP2000). The program takes in BIM building model data via the IFC file format, automatically transforms the architectural coordination entities (structural beams, columns, slabs, walls) to structural analysis entities (i.e., finite element space frames and shells), automatically adjusts the connectivity of the structural analysis entities, and finally exports the structural analysis entities as a structural analysis model contained within a new IFC file. For example, a 3D building in Revit can be exported to an IFC file, run through this BIM-to-FEA program, then the exported IFC can be inputted into SAP2000.

Crowder, Nicholas [Idaho National Laboratory (INL)↗