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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Application handbook for a Standardized Control Module (SCM) for DC-DC converters, volume 1

The standardized control module (SCM) was developed for application in the buck, boost and buck/boost DC-DC converters. The SCM used multiple feedback loops to provide improved input line and output load regulation, stable feedback control system, good dynamic transient response and adaptive compensation of the control loop for changes in open loop gain and output filter time constraints. The necessary modeling and analysis tools to aid the design engineer in the application of the SCM to DC-DC Converters were developed. The SCM functional block diagram and the different analysis techniques were examined. The average time domain analysis technique was chosen as the basic analytical tool. The power stage transfer functions were developed for the buck, boost and buck/boost converters. The analog signal and digital signal processor transfer functions were developed for the three DC-DC Converter types using the constant on time, constant off time and constant frequency control laws.

Lee, F. C.↗
NASA NTRS1988

Computerized monitoring and control of experiments in space

The computer subsystem of the Villanova University GAS (Get Away Special) experiment apparatus is discussed. The function of the computer subsystem is to provide data acquisition and control system support to the experiments. The computer subsystem will provide high availability, low power consumption and highly reliable data retention. The general layout of the subsystem provides for redundant processing units, control modules, and multiple data acquisition modules. Each of the two redundant processing units will be composed of a microprocessor, control logic, PROM, RAM, non-volitile memory, timers, self-check logic and data ports to the data acquisition and control modules. One unit will control the experiment while the other shadows the primary unit operation. The data acquisition module gathers data from the experiment. The data is transfered to the processing unit in digital form. The control module validates the data, decodes it and executes the command.

Janisch, Thomas V.↗
DOE OSTI2023

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRSDate not supplied

NASA Gateway Refueling Architecture and Concept of Operation

The Lunar Gateway is a deep space orbiting outpost being developed by NASA in partnership with ESA and other domestic and international partners. It is a critical component of NASA’s Artemis program supporting long-term human exploration of the moon and is designed to be refueled, requiring the on-orbit transfer of propellants. The first two modules of Gateway to be launched will be the Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO). The PPE contains the bipropellant chemical and electrical propulsion systems that will provide attitude control and orbit raising capability for Gateway. The reaction control system (RCS) utilizes monomethylhydrazine (MMH) and mixed oxides of nitrogen-3 (MON-3) as the fuel and oxidizer, respectively. Helium is used as a pressurant. The Advanced Electric Propulsion Systems (AEPS) and Busek hall thrusters that comprise the solar electric propulsion (SEP) system use xenon as the propellent. The ESPRIT Refueling Module, provided by ESA, will supply the propellant refueling function to Gateway’s propulsion systems. On-orbit refueling is a complex, technically challenging operation that is key to enabling sustainable crewed Lunar and Martian exploration. Numerous systems may be involved in the refueling operation. Also numerous systems are required to enable the successful ability for Gateway to refuel such as, SEP, RCS, Structure & Mechanisms (S&M), Guidance, Navigation and Control (GNC), Thermal, Software, Vehicle System Manager (VSM), Flight Ops, Extra Vehicular Robotics (EVR), Communication and Tracking (C&T), Avionics, and more. This paper will detail the design architecture, concept of operations, and challenges associated with the Gateway refueling system. The methodologies used in Gateway will be compared to those implemented in OSAM-1 and the best practices documented by AIAA and CONFERS (Consortium For Execution Of Rendezvous And Servicing Operations).

Brandie L. Rhodes↗
DOE OSTI2018

Biosynthesis of t-Butyl in Apratoxin A: Functional Analysis and Architecture of a PKS Loading Module

The unusual feature of a t-butyl group is found in several marine-derived natural products including apratoxin A, a Sec61 inhibitor produced by the cyanobacterium Moorea bouillonii PNG 5-198. Here, we determine that the apratoxin A t-butyl group is formed as a pivaloyl acyl carrier protein (ACP) by AprA, the polyketide synthase (PKS) loading module of the apratoxin A biosynthetic pathway. AprA contains an inactive “pseudo” GCN5-related N-acetyltransferase domain (ΨGNAT) flanked by two methyltransferase domains (MT1 and MT2) that differ distinctly in sequence. Furthermore, structural, biochemical, and precursor incorporation studies reveal that MT2 catalyzes unusually coupled decarboxylation and methylation reactions to transform dimethylmalonyl-ACP, the product of MT1, to pivaloyl-ACP. Further, pivaloyl-ACP synthesis is primed by the fatty acid synthase malonyl acyltransferase (FabD), which compensates for the ΨGNAT and provides the initial acyl-transfer step to form AprA malonyl-ACP. Additionally, images of AprA from negative stain electron microscopy reveal multiple conformations that may facilitate the individual catalytic steps of the multienzyme module.

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

Energy exchange between electromagnetic waves on the director diffraction grating in planar waveguide with nematic layer

The energy exchange between two coupled TE modes on the diffraction grating of the director in a planar waveguide containing a nematic liquid crystal layer is calculated. The diffraction grating is induced by an external electric field in the nematic layer with periodic anchoring energy at the waveguide surface. The intensity of the signal mode at the output of the nematic layer is calculated as a function of the amplitude and period of the anchoring-energy modulation, the nematic layer sizes, and the electric-field strength. The cases of modes with the same and opposite directions are considered. Analytical expressions for the maximum intensities of the signal mode are derived. In both cases the maximum intensity of the signal mode increases with an increase in the electric-field strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Reoptimization of Intensity Modulated Proton Therapy Plans Based on Linear Energy Transfer

Purpose: We describe a treatment plan optimization method for intensity modulated proton therapy (IMPT) that avoids high values of linear energy transfer (LET) in critical structures located within or near the target volume while limiting degradation of the best possible physical dose distribution. Methods and Materials: To allow fast optimization based on dose and LET, a GPU-based Monte Carlo code was extended to provide dose-averaged LET in addition to dose for all pencil beams. After optimizing an initial IMPT plan based on physical dose, a prioritized optimization scheme is used to modify the LET distribution while constraining the physical dose objectives to values close to the initial plan. The LET optimization step is performed based on objective functions evaluated for the product of LET and physical dose (LET×D). To first approximation, LET×D represents a measure of the additional biological dose that is caused by high LET. Results: The method is effective for treatments where serial critical structures with maximum dose constraints are located within or near the target. We report on 5 patients with intracranial tumors (high-grade meningiomas, base-of-skull chordomas, ependymomas) in whom the target volume overlaps with the brainstem and optic structures. In all cases, high LET×D in critical structures could be avoided while minimally compromising physical dose planning objectives. Conclusion: LET-based reoptimization of IMPT plans represents a pragmatic approach to bridge the gap between purely physical dose-based and relative biological effectiveness (RBE)-based planning. The method makes IMPT treatments safer by mitigating a potentially increased risk of side effects resulting from elevated RBE of proton beams near the end of range.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Orientational Dependence of Cofacial Porphyrin–Quinone Electronic Interactions within the Strong Coupling Regime

We examine the relative magnitudes of electronic coupling HDA in two face-to-face rigid and diastereomeric (porphinato)zinc(II)–quinone (PZn–Q) as-semblies, 1β-ZnA and 1β-ZnB, in which the six quinonyl carbon atoms lie in virtually identical arrangements relative to the PZn plane at sub-van der Waals donor–acceptor (D–A) interplanar separations. Steady-state and time-resolved transient optical data and computational studies show that minor differences in relative D–A cofacial orientation give rise to disparate H DA magnitudes for both photoinduced charge separation (CS) and thermal charge recombination (CR). Here, time-dependent density functional theory (TDDFT) computations illuminate the nature of direct charge transfer states and the electronic structural factors that give rise to these differential H DA s. These data show more extensive mixing of locally excited (LE) and CS states in 1β-ZnA relative to 1β-ZnB and that these H DA differences track the magnitudes of electronic coupling matrix elements determined from steady-state electronic spectral data and thermal CR rate constants measured via pump–probe spectroscopy. Collectively, this work shows that electron transfer dynamics may be manipulated in cofacial D–A systems, even at sub-van der Waals contact, provided that conformational rigidity precludes structural fluctuations that modulate D–A interactions on the charge transfer time scale.

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

Protein Conformational Populations and Functionally Relevant Sub-states

Functioning proteins do not remain fixed in a unique structure, but instead they sample a range of conformations facilitated by motions within the protein. Even in the native state, a protein exists as a collection of interconverting conformations driven by thermodynamic fluctuations. Motions on the fast time scale allow a protein to sample conformations in the nearby area of its conformational landscape, while motions on slower time scales give it access to conformations in distal areas of the landscape. Emerging evidence indicates that protein landscapes contain conformational substates with dynamic and structural features that support the designated function of the protein. Nuclear magnetic resonance (NMR) experiments provide information about conformational ensembles of proteins. X-ray crystallography allows researchers to identify the most populated states along the landscape, and computational simulations give atom-level information about the conformational substates of different proteins. This ability to characterize and obtain quantitative information about the conformational substates and the populations of proteins within them is allowing researchers to better understand the relationship between protein structure and dynamics and the mechanisms of protein function. In this Account, we discuss recent developments and challenges in the characterization of functionally relevant conformational populations and substates of proteins. In some enzymes, the sampling of functionally relevant conformational substates is connected to promoting the overall mechanism of catalysis. For example, the conformational landscape of the enzyme dihydrofolate reductase has multiple substates, which facilitate the binding and the release of the cofactor and substrate and catalyze the hydride transfer. For the enzyme cyclophilin A, computational simulations reveal that the long time scale conformational fluctuations enable the enzyme to access conformational substates that allow it to attain the transition state, therefore promoting the reaction mechanism. In the long term, this emerging view of proteins with conformational substates has broad implications for improving our understanding of enzymes, enzyme engineering, and better drug design. Researchers have already used photoactivation to modulate protein conformations as a strategy to develop a hypercatalytic enzyme. In addition, the alteration of the conformational substates through binding of ligands at locations other than the active site provides the basis for the design of new medicines through allosteric modulation.

Agarwal, Pratul K↗
DOE OSTI2019

Investigation of Corrosion of 304 Stainless, Inconel 625, and Haynes 230 in a Chloride-Salt-Based Thermal Storage Medium

One of the critical challenges for latent heat thermal energy storage systems in concentrating solar power applications is corrosion of metallic alloys as containment and heat transfer fluid tube materials in corrosive salts at high temperatures. In this study, the effects of MgCl 2 on the corrosion of stainless steel 304, Inconel 625, and Haynes 230 alloys were investigated through embedded metal samples in the graphite foam/MgCl 2 storage medium. Four experimental testing modules were fabricated, and experimental tests were conducted under controlled environment by heating the testing modules to and keeping them at 750 °C for 100, 200, 500, and 1000 h. The estimated corrosion rates based on the weight losses for stainless steel 304, Inconel 625, and Haynes 230 were 94, 9, and 8 μm/year, respectively. The fitted equations for the loss of the thickness as functions of the exposure time show that the corrosion rates decrease with the exposure time. Additionally, the results on the corrosion zones or depths and chromium segregation ranges of the experimental samples are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular Picture of the Transient Nature of Lipid Rafts

In biological membranes, lipid rafts are now thought to be transient and nanoscopic. However, the mechanism responsible for these nanoscopic assemblies remains poorly understood, even in the case of model membranes. Therefore, it has proven extremely challenging to probe the physicochemical properties of lipid rafts at the molecular level. Here, we use all-atom molecular dynamics (MD) simulations and inelastic X-ray scattering (IXS), an intrinsically nanoscale technique, to directly probe the energy transfer and collective short-wavelength dynamics (phonons) of biologically relevant model membranes. We show that the nanoscale propagation of stress in lipid rafts takes place in the form of collective motions made up of longitudinal (compression waves) and transverse (shear waves) molecular vibrations. Importantly, we provide a molecular picture for the so-called van der Waals mediated "force from lipid" [Anishkin, A. et al. Proc. Natl. Acad. Sci. U.S.A. 2014, 111, 7898], a key parameter for the ionic channel mechano-transduction and the mechanism for the lipid transfer of molecular level stress [Aponte-Santamaría, C. et al. J. Am. Chem. Soc. 2017, 139, 13588]. Specifically, we describe how lipid rafts are formed and maintained through the propagation of molecular stress, lipid raft rattling dynamics, and a relaxation process. Eventually, the rafts dissipate through the self-diffusion of lipids making up the rafts. We also show that the molecular stress and viscoelastic properties of transient lipid rafts can be modulated through the use of hydrophobic biomolecules such as melatonin and tryptophan. Overall, the herein proposed mechanism describing the molecular interactions for the formation and dissolution of lipid rafts may offer insights as to how lipid rafts enable biological function.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Space transfer vehicle concepts and requirements study. Volume 3, book 1: Program cost estimates

The Space Transfer Vehicle (STV) Concepts and Requirements Study cost estimate and program planning analysis is presented. The cost estimating technique used to support STV system, subsystem, and component cost analysis is a mixture of parametric cost estimating and selective cost analogy approaches. The parametric cost analysis is aimed at developing cost-effective aerobrake, crew module, tank module, and lander designs with the parametric cost estimates data. This is accomplished using cost as a design parameter in an iterative process with conceptual design input information. The parametric estimating approach segregates costs by major program life cycle phase (development, production, integration, and launch support). These phases are further broken out into major hardware subsystems, software functions, and tasks according to the STV preliminary program work breakdown structure (WBS). The WBS is defined to a low enough level of detail by the study team to highlight STV system cost drivers. This level of cost visibility provided the basis for cost sensitivity analysis against various design approaches aimed at achieving a cost-effective design. The cost approach, methodology, and rationale are described. A chronological record of the interim review material relating to cost analysis is included along with a brief summary of the study contract tasks accomplished during that period of review and the key conclusions or observations identified that relate to STV program cost estimates. The STV life cycle costs are estimated on the proprietary parametric cost model (PCM) with inputs organized by a project WBS. Preliminary life cycle schedules are also included.

Peffley, Al F.↗
NASA NTRSDate not supplied

SOLL-E: A Module Transport and Placement Robot for Autonomous Assembly of Discrete Lattice Structures

This paper presents the design and development of a transport and placement robot that demonstrates autonomous assembly of structural building blocks. The robots are intended to serve as a critical component of automated structural assembly and maintenance systems. The Scaling Omni-directional Lattice Locomoting Explorer (SOLL-E) uses a 5-DoF bipedal inchworm locomotion architecture with locking foot and cargo grippers. The locomotion system employs large magnet gap diameter BLDC motors with moderate timing belt gearing for primary joints, and DC planetary gearmotors for turning. Foot and cargo grippers are identical, with servo-actuated locking mechanisms. Three modular controller boards are used to control these actuators in real-time, with command and telemetry data transferred between the server and each controller board via WiFi. Functionality and performance were evaluated in a ground demonstration.

robotics↗
DOE OSTI2025

A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules

In this work we revisit the photodynamics of tetracyanoethylene-hexamethylbenzene (TCNE- HMB), the molecular complex studied by Hochstrasser et al. [J. Chem. Phys. 100, 4797–4810, 1994] that has long challenged the applicability of Marcus’s theory of elec- tron transfer for predicting photochemical reactions. Using a novel black-box electronic structure algorithm (time-dependent density functional theory with one double, TD- DFT-1D) to efficiently run molecular dynamics that can treat charge recombination, we run ab initio surface hopping molecular dynamics and confirm that, for a polar solvent, charge recombination rates can be incredibly fast (indeed faster than the sol- vent relaxation time); for non-polar solvents, the rate is much slower. We demonstrate that, although Marcus theory cannot be directly applied, these nonequilibrium (and sometimes incredibly fast) photoexcited dynamics can be effectively explained within a two-state model without any evidence of a transition through a conical intersection. Most importantly, for this paradigmatic model system, we are able to identify two nuclear coordinates of interest (rather than the single coordinate predicted by Marcus or a full set of internal quantum modes studied by Bixon and Jortner): the solvent relaxation in the first shell (that strongly modulates the energies of the charge trans- fer state and differentiates time scales for relaxation) and a nuclear displacement in the TCNE-HMB complex arising from a handful of vibrations that induces non-Born Oppenheimer motion and eventually facilitates an abrupt electronic transition to the ground state. Altogether, these findings suggest a tractable generalization of Marcus theory for future simulations of photochemistry with non-innocent solvent environ- ments in the spirit of a Hamiltonian suggested by Stuchebrukhov (J. Chem. Phys. 107, 3821, 1997).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Modulation of Carrier Type in Nanocrystal-in-Matrix Composites by Interfacial Doping

Inorganic nanocomposites synthesized by combination of colloidal nanocrystals (NCs) and inorganic clusters have recently emerged as new materials with novel and unique functionalities. Much of the demonstrated promise of nanocomposites derives from the unique interactions between NC and matrix components—this generates new material properties, which direct unique transport behavior in the overall solid or nanocomposite—be it mass, charge, or heat. While measured empirically, it has remained largely impossible to take an a priori look at material properties and use those as a guideline to design desired transport behavior. Fundamentally, this is because the structural and electronic changes manifest at those interfaces have remained hidden from examination. We provide experimental evidence that transport behavior in nanocrystal-in-matrix (NIM) composites is dictated primarily by interfacial charge transfer associated with electronic and structural reconstructions as the composite forms. Our approach building continuous composite superlattices serves as a starting point for systematic probing of the nanointerface of NIM composites via ultrathin films. A combination of field effect transistor device characterization and photoemission spectroscopy reveals the systematic dependence of the polarity of charge transfer on the selection of matrix materials in NIM composites. We use this insight to combine, by design, different components to tune the carrier type in NIM composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Modal expansion approach to optical-frequency-comb generation with monolithic whispering-gallery-mode resonators

We describe a general framework based on modal expansion for the study of optical-frequency combs generated with monolithic whispering-gallery-mode resonators. We obtain a set of time-domain rate equations describing the dynamics of each mode as a function of the main characteristics of the cavity, namely, Kerr nonlinearity, absorption, coupling losses, and cavity dispersion (geometrical and material). A stability analysis of the various side modes is performed, which finds analytically the threshold power needed for comb generation. We show that the various whispering gallery modes are excited in a nontrivial way, strongly dependent on the value of the overall cavity dispersion. We demonstrate that the combs are not simply generated through a direct transfer of energy from the pumped mode to all their neighbors but rather through complex intermediate interactions. Anomalous cavity dispersion is also demonstrated to be critical for these cascading processes, and comb generation is thereby unambiguously linked to modulational instability. This theory accurately describes the emergence of spectral modulation and free spectral-range tunability in the comb. It also enables a clear understanding of the various phenomena responsible for the spectral span limitation. Our theoretical predictions are in excellent agreement with the numerical simulations, and they successfully explain the internal mechanisms responsible for the generation of hundreds of Kerr modes in monolithic whispering-gallery-mode resonators.

43 PARTICLE ACCELERATORS↗
NASA NTRS1988

The PC/AT compatible computer as a mission control center display processor at Ames-Dryden Flight Research Facility

Since 1982, the Western Aeronautical Test Range of the Ames-Dryden Flight Research Facility has been separating the data acquisition and processing function required on all telemetry pulse code modulation (PCM) data and the display processing function required in the flight research mission control centers (MCCs). These two functions historically have been done on the same set of superminicomputers remote from the MCCs. Removing the display processing function from the realm of the superminis or telemetry-radar acquisition and processing system (TRAPS) and out into the MCCs will allow the research engineers the flexibility to configure their own display processing system to optimize performance during a flight research mission. Meanwhile, the TRAPS will have more time to acquire data. One of the processors chosen is an IBM PC/AT compatible rack-mounted personal computer. This class and type machine will not only allow the transfer of the display processing function into the MCCs, but also allow the research engineers a personalized set of analytic and display tools for use on their own unique sets of data.

Hammons, Kevin R.↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗