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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 721 records · Page 40

Probing the meta-stability of oxide core/shell nanoparticle systems at atomic resolution

Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial characteristics is crucial. This is especially the case of nanosystems based on functional oxides working under reducing conditions, which may severely impact their properties. Here, the in-situ electron-induced selective reduction of Mn 3 O 4 to MnO is studied in magnetic Fe 3 O 4 /Mn 3 O 4 and Mn 3 O 4 /Fe 3 O 4 core/shell nanoparticles by means of high-resolution scanning transmission electron microscopy combined with electron energy-loss spectroscopy. Such in-situ transformation allows mimicking the actual processes in operando environments. A multi-stage image analysis using geometric phase analysis combined with particle image velocity enables direct monitoring of the relationship between structure, chemical composition and strain relaxation during the Mn 3 O 4 reduction. In the case of Fe 3 O 4 /Mn 3 O 4 core/shell the transformation occurs smoothly without the formation of defects. However, for the inverse Mn 3 O 4 /Fe 3 O 4 core/shell configuration the electron beam-induced transformation occurs in different stages that include redox reactions and void formation followed by strain field relaxation via formation of defects. This study highlights the relevance of understanding the local dynamics responsible for changes in the particle composition in order to control stability and, ultimately, macroscopic functionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Grid-Supportive Loads - A New Approach to Increasing Renewable Energy in Power Systems

This paper demonstrates the potential of inverter-based loads to support grid reliability during power system transients thereby enabling reliable integration of renewable energy in power systems. Such loads are referred to in this paper as grid-supportive loads (GSLs). A new GSL model is developed that simulates the transient response capabilities that can be programmed in electronic loads. The model’s design enables it to be easily integrated in widely used commercial power system transient analysis software. Theoretical expressions are derived that explain the workings of the GSL model. The performance, numerical stability, and impact of the GSL model is validated on 9-bus and 2000-bus synthetic power system models using generator tripping and bus fault disturbances. Results on the 2000 bus system show that in the absence of frequency support from wind/solar generation resources, just 20% of loads with grid-supportive capabilities can improve frequency response by up to 2000 MW/0.1 Hz and reduce deviation in frequency at nadir by up to 60% compared to the situation when GSLs are absent. Power system reliability also improves under fault events. Here, it is further shown that GSLs can aid in integrating more renewable generation without degrading the overall transient response of the power system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments

Water is known to play a controlling role in directing mineralization pathways and stabilizing metastable amorphous intermediates in hydrous carbonate mineral MCO 3 ·nH 2 O systems, where M 2+ is a divalent metal cation. Despite this recognition, the nature of the controls on crystallization is poorly understood, largely owing to the difficulty in characterizing the dynamically disordered structures of amorphous intermediates at the atomic scale. Here, we present a series of atomistic models, derived from ab initio molecular dynamics simulation, across a range of experimentally relevant cations (M = Ca, Mg, Sr) and hydration levels (0 ≤ n ≤ 2). Theoretical simulations of the dependence of the X-ray pair distribution function on the hydration level n show good agreement with available experimental data and thus provide further evidence for a lack of significant nanoscale structure in amorphous carbonates. Upon dehydration, the metal coordination number does not change significantly, but the relative extent of water dissociation increases, indicating that a thermodynamic driving force exists for water dissociation to accompany dehydration. Mg strongly favors monodentate conformation of carbonate ligands and shows a marked preference to exchange monodentate carbonate O for water O upon hydration, whereas Ca and Sr exchange mono- and bidentate carbonate ligands with comparable frequency. Finally, water forms an extensive hydrogen bond network among both water and carbonate groups that exhibits frequent proton transfers for all three cations considered suggesting that proton mobility is likely predominantly due to water dissociation and proton transfer reactions rather than molecular water diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inverter-Based Operation of Maui: Electromagnetic Transient Simulations

As larger and larger power systems approach and reach 100% inverter-based resource (IBR) operation during some hours of the year, questions arise regarding the stability of such extremely-high IBR power systems, the potential need for grid-forming (GFM) inverter technology, and the potential need for synchronous condensers. Relatedly, questions also arise about the ability of conventional positive sequence power system modeling tools to capture high-IBR system dynamics. This presentation introduces electromagnetic transient (EMT) simulations in PSCAD of the near-future (year 2023) Maui power system at and near 100% IBR operation and compares those simulations to positive sequence (PSSE) simulations. The Maui PSCAD model is parallelized on 30 cores and includes the entire transmission system (>200 three-phase buses), >170 individual and aggregate IBR models, four wind plants, and three synchronous generators plus six synchronous condensers at two locations. We investigate system stability with varying levels of inertia using conventional grid-following IBR controls, and then we investigate the impact of GFM controls on stability. Results suggest that: 1) positive sequence simulations can miss key dynamics in extremely high IBR cases; 2) EMT simulations can also miss key dynamics if inverter inner control dynamics are not modeled; 3) synchronous condensers can stabilize a system in which 100% of the energy is supplied by IBRs, even conventional grid-following IBRs; 4) GFM controls on just some of the IBRs can stabilize a 100% IBR power system, even if that system has zero inertia (i.e. no synchronous condensers, though synchronous condensers may be needed for other purposes such as protection system operations).

41 EE - Solar Energy Technologies Office (EE-4S)↗

Controller Hardware-in-the-Loop Evaluation of a Microgrid Controller for a Microgrid System with Multiple Grid-Forming Inverters

This paper presents the laboratory evaluation of a commercial Microgrid Management System (MGMS) implemented in the real-world Bronzeville Microgrid which features a futuristic scenario with high renewable energy integration and the use of multiple Grid-Forming (GFM) inverters. The primary objective of the performance evaluation for the MGMS is to assess the MGMS's capability to dispatch GFM units, including a GFM PV unit and two GFM battery units, to maintain the system stability and ensure economic operation, thus guaranteeing the microgrid's resilience during prolonged outages and dynamic events. The laboratory controller hardware-in-the-loop provides realistic testing environment through detailed electromagnetic transient modeling of the microgrid system, hardware MGMS, and standard communication protocols (DNP3). The CHIL evaluation shows how the MGMS effectively manages the GFM inverters, highlighting its performance in maintaining stability, reliability, and survivability in a microgrid environment with a high penetration of renewable energy sources.

controller hardware-in-the-loop↗

Controller Hardware-in-the-Loop Evaluation of a Microgrid Controller for a Microgrid System with Multiple Grid-Forming Inverters: Preprint

This paper presents the laboratory evaluation of a commercial Microgrid Management System (MGMS) implemented in the real-world Bronzeville Microgrid which features a futuristic scenario with high renewable energy integration and the use of multiple Grid-Forming (GFM) inverters. The primary objective of the performance evaluation for the MGMS is to assess the MGMS's capability to dispatch GFM units, including a GFM PV unit and two GFM battery units, to maintain the system stability and ensure economic operation, thus guaranteeing the microgrid's resilience during prolonged outages and dynamic events. The laboratory controller hardware-in-the-loop provides realistic testing environment through detailed electromagnetic transient modeling of the microgrid system, hardware MGMS, and standard communication protocols (DNP3). The CHIL evaluation shows how the MGMS effectively manages the GFM inverters, highlighting its performance in maintaining stability, reliability, and survivability in a microgrid environment with a high penetration of renewable energy sources.

controller hardware-in-the-loop↗

Controller-Hardware-in-the-Loop Evaluation of a Microgrid Controller for a Microgrid System With Multiple Grid-Forming Inverters

This paper presents the laboratory evaluation of a commercial Microgrid Management System (MGMS) implemented in the real-world Bronzeville Microgrid which features a futuristic scenario with high renewable energy integration and the use of multiple Grid-Forming (GFM) inverters. The primary objective of the performance evaluation for the MGMS is to assess the MGMS's capability to dispatch GFM units, including a GFM PV unit and two GFM battery units, to maintain the system stability and ensure economic operation, thus guaranteeing the microgrid's resilience during prolonged outages and dynamic events. The laboratory controller hardware-in-the-loop provides realistic testing environment through detailed electromagnetic transient modeling of the microgrid system, hardware MGMS, and standard communication protocols (DNP3). This CHIL evaluation shows how the MGMS effectively manages the GFM inverters, highlighting its performance in maintaining stability, reliability, and survivability in a microgrid environment with a high penetration of renewable energy sources.

controller hardware-in-the-loop↗

13 C ENDOR Characterization of the Central Carbon within the Nitrogenase Catalytic Cofactor Indicates That the CFe 6 Core Is a Stabilizing “Heart of Steel”

Substrates and inhibitors of Mo-dependent nitrogenase bind and react at Fe ions of the active-site FeMo-cofactor [7Fe–9S–C–Mo–homocitrate] contained within the MoFe protein α-subunit. The cofactor contains a CFe 6 core, a carbon centered within a trigonal prism of six Fe, whose role in catalysis is unknown. Targeted 13 C labeling of the carbon enables electron-nuclear double resonance (ENDOR) spectroscopy to sensitively monitor the electronic properties of the Fe–C bonds and the spin-coupling scheme adopted by the FeMo-cofactor metal ions. Here this report compares 13 CFe 6 ENDOR measurements for (i) the wild-type protein resting state (E 0 ; α-Val 70 ) to those of (ii) α-Ile 70 , (iii) α-Ala 70 -substituted proteins; (iv) crystallographically characterized CO-inhibited “hi-CO” state; (v) E 4 (4H) Janus intermediate, activated for N 2 binding/reduction by accumulation of 4[ e– /H + ]; (vi) E 4 (2H)* state containing a doubly reduced FeMo-cofactor without Fe-bound substrates; and (vii) propargyl alcohol reduction intermediate having allyl alcohol bound as a ferracycle to FeMo-cofactor Fe6. All states examined, both S = 1/2 and 3/2 exhibited near-zero 13 C isotropic hyperfine coupling constants, $^Ca$ = [-1.3 ↔ +2.7] MHz. Density functional theory computations and natural bond orbital analysis of the Fe-C bonds show that this occurs because a (3 spin-up/3 spin-down) spin-exchange configuration of CFe 6 Fe-ion spins produces cancellation of large spin-transfers to carbon in each Fe–C bond. Previous X-ray diffraction and DFT both indicate that trigonal-prismatic geometry around carbon is maintained with high precision in all these states. The persistent structure and Fe–C bonding of the CFe 6 core indicate that it does not provide a functionally dynamic (hemilabile) “beating heart”-instead it acts as “a heart of steel”, stabilizing the structure of the FeMo-cofactor-active site during nitrogenase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deep Learning-Based Dynamic Modeling of Three-Phase Voltage Source Inverters

Inverter-based resource (IBR) models are necessary to analyze modern power system stability and create effective control strategies. Modeling IBRs in converter-rich power systems is crucial, yet challenging due to the lack of commercial information on converter topologies and control parameters. This paper proposes novel convolutional neural network (CNN)–based data-driven techniques for modeling IBRs, addressing adaptability and proprietary concerns without requiring internal system physics knowledge. The proposed method is tested using real grid-tied commercial IBR transient data and demonstrates effectiveness and accuracy. Furthermore, the developed modeling approach is integrated and implemented in the open-source power distribution simulation and analysis tool, GridLAB-D, to illustrate the potentiality of dynamic analysis of large-scale power systems with high IBRs.

deep learning, artificial intelligence↗

Exomoons in Systems with a Strong Perturber: Applications to α Cen AB

The presence of a stellar companion can place constraints on occurrence and orbital evolution of satellites orbiting exoplanets, i.e., exomoons. In this work we revise earlier orbital stability limits for retrograde orbits in the case of a three-body system consisting of a star, planet, and satellite. The revised limit reads a{sub sat}{sup crit}≈0.668(1-1.236e{sub p}) for e {sub p} ≤ 0.8 in units of the Hill Radius and represents the lower critical orbit as a function of the planetary eccentricity e {sub p}. A similar formula is determined for exomoons hosted by planets in binary star systems, where e {sub p} is replaced with the components of free and forced eccentricity from secular orbit evolution theory. By exploring the dynamics of putative exomoons in α Centauri AB we find that the outer stability limit can be much less than half the Hill Radius due to oscillations in the planetary orbital eccentricity caused by the gravitational interaction with the binary star. We show, furthermore, how the resulting truncation of the outer stability limit can affect the outward tidal migration and potential observability of exomoons through transit-timing variations (TTVs). Typical TTV (rms) amplitudes induced by exomoons in binary systems are ≲10 minutes and appear more likely for planets orbiting the less massive stellar component.

79 ASTRONOMY AND ASTROPHYSICS↗

Rhizosphere Carbon Turnover from Cradle to Grave: The Role of Microbe–Plant Interactions

Plant roots are the primary source of organic materials that become stabilized in soil. While most root carbon is decomposed into carbon dioxide (CO 2 ), the remainder typically undergoes multiple microbial transformations before it forms longer-term associations with soil minerals. However, the mechanisms by which roots affect microbial utilization of organic materials and subsequent mineral stabilization processes are poorly understood. It is well known that living roots increase the biomass of nearby microbial communities, and shape their population dynamics, diversity, and interactions. Community assembly and metabolic potential of these rhizosphere-enriched microorganisms are strongly influenced by the chemical composition of the exudates released by the host plant. The root exudate pools of plants undergo compositional changes as they grow, reproduce, and senesce. In the well-studied annual grasses Avena barbata and Avena fatua, this changing rhizosphere substrate pool and the “bloom” of organisms that respond are phylogenetically coherent; Acidobacteria and Actinobacteria are consistently depleted, whereas Alpha and Betaproteobacteria and Bacteroidetes are reliably enriched. When compared to non-root-influenced bulk soils, the responsive community is predictably less taxon-rich, yet forms more complex networks. Finally, these rhizosphere dynamics have significant downstream effects on the colonization of nearby soil minerals, degradation of prior season’s root litters, and the balance of stabilized versus lost soil carbon.

Pett-Ridge, Jennifer↗

Insights into ENSO Diversity from an Intermediate Coupled Model. Part I: Uniqueness and Sensitivity of the ENSO Mode

Abstract The basic dynamics of the spatiotemporal diversity for El Niño–Southern Oscillation (ENSO) has been the subject of extensive research and, while several hypotheses have been proposed, remains elusive. One promising line of studies suggests that the observed eastern Pacific (EP) and central Pacific (CP) ENSO may originate from two coexisting leading ENSO modes. We show that the coexistence of unstable EP-like and CP-like modes in these studies arises from contaminated linear stability analysis due to unnoticed numerical scheme caveats. In this two-part study, we further investigate the dynamics of ENSO diversity within a Cane–Zebiak-type model. We first revisit the linear stability issue to demonstrate that only one ENSO-like linear leading mode exists under realistic climate conditions. This single leading ENSO mode can be linked to either a coupled recharge-oscillator (RO) mode favored by the thermocline feedback or a wave-oscillator (WO) mode favored by the zonal advective feedback at the weak air–sea coupling end. Strong competition between the RO and WO modes for their prominence in shaping this ENSO mode into a generalized RO mode makes it sensitive to moderate changes in these two key feedbacks. Modulations of climate conditions yield corresponding modulations in spatial pattern, amplitude, and period associated with this ENSO mode. However, the ENSO behavior undergoing this linear climate condition modulations alone does not seem consistent with the observed ENSO diversity, suggesting the inadequacy of linear dynamics in explaining ENSO diversity. A nonlinear mechanism for ENSO diversity will be proposed and discussed in Part II.

Geng, Licheng↗

Topological order and entanglement dynamics in the measurement-only XZZX quantum code

We examine the dynamics of a ( 1 + 1 ) -dimensional measurement-only circuit defined by the stabilizers of the [[5,1,3]] quantum error correcting code interrupted by single-qubit Pauli measurements. The code corrects arbitrary single-qubit errors and it stabilizes an area law entangled state with a D 2 = Z 2 × Z 2 symmetry protected topological (SPT) order, as well as a symmetry breaking (SB) order from a twofold bulk degeneracy. The Pauli measurements break the topological order and induce a phase transition into a trivial area law phase. Allowing more than one type of Pauli measurement increases the measurement-induced frustration and the SPT and SB order can be broken either simultaneously or separately at nonzero measurement rate. This yields a rich phase diagram and unanticipated critical behavior at the phase transitions. Although the correlation length exponent ν = 4 3 and the dynamical critical exponent z = 1 are consistent with bond percolation, the prefactor of the logarithmic entanglement growth may take noninteger multiples of the percolation value. Remarkably, we identify a robust transient scaling regime for the purification dynamics of L qubits. It reveals a modified dynamical critical exponent z * ≠ z , which is observable up to times t ~ L z * and is reminiscent of the relaxation of critical systems into a prethermal state.

36 MATERIALS SCIENCE↗

Compositional phase stability of correlated electron materials within DFT+DMFT

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional theory plus dynamical mean-field theory (DFT+DMFT) formalism to address local correlations due to transition metal $\textit{d}$ electrons on compositional phase stability in the prototype rechargeable battery cathode material Li x CoO 2 , and detailed comparisons are made with the simpler DFT+$\textit{U}$ approach (i.e., the Hartree-Fock solution of the DMFT impurity problem). Local interactions are found to strongly impact the energetics of the band insulator LiCoO 2 , most significantly via the $E_g$ orbitals, which are partially occupied via hybridization with $\textit{O p}$ states. We find CoO 2 and Li 1/2 CoO 2 to be moderately correlated Fermi liquids with quasiparticle weights of 0.6–0.8 for the $T_{2g}$ states, which are most impacted by the interactions. Further, as compared to DFT+$\textit{U}$, DFT+DMFT considerably dampens the increase in total energy as $\textit{U}$ is increased, which indicates that dynamical correlations are important to describe this class of materials despite the relatively modest quasiparticle weights. Unlike DFT+$\textit{U}$, which can incorrectly drive Li x CoO 2 toward spurious phase separating or charge-ordered states, DFT+DMFT correctly captures the system's phase stability and does not exhibit a strong charge-ordering tendency. Most importantly, the error within DFT+$\textit{U}$ varies strongly as the composition changes, challenging the common practice of artificially tuning $\textit{U}$ within DFT+$\textit{U}$ to compensate the errors of Hartree-Fock. DFT+DMFT predicts the average intercalation voltage decreases relative to DFT, opposite to the result of DFT+$\textit{U}$, which would yield favorable agreement with experiment in conjunction with the overprediction of the voltage by the strongly constrained and appropriately normed DFT functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Co-Simulation of PSS/E, OpenDSS, and PSCAD for Power Systems Stability Analysis With Inverter-Based Resources: Preprint

The increasing penetration of inverter-based resources (IBRs) is reshaping the dynamic behavior of power systems. IEEE standard 1547-2018 suggests that distributed energy resources (DERs) should provide grid services such as voltage and frequency supports. On the other hand, dynamic events caused by IBRs such as sub-synchronous oscillation have been reported. These developments necessitate improvement in the current modeling capabilities to better understand the interdependencies within power systems. These include interactions between transmission and distribution systems, among IBRs themselves, and between IBRs and conventional resources. In this paper, we present a co-simulation model integrating PSS/E, OpenDSS, and PSCAD to analyze IBR impacts on the stability of transmission and distribution systems. A key challenge in developing a co-simulation model is ensuring interoperability among different simulators (interfacing and data flow) while maintaining accurate results. Using the developed model, we simulate the impact of IBRs on power systems in two test cases: 1) fault ride through (FRT) capability during a generation trip contingency; 2) IBR-induced sub-synchronous oscillation. The results show the effectiveness of the co-simulation model.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Catch bond kinetics are instrumental to cohesion of fire ant rafts under load

Dynamic networks composed of constituents that break and reform bonds reversibly are ubiquitous in nature owing to their modular architectures that enable functions like energy dissipation, self-healing, and even activity. While bond breaking depends only on the current configuration of attachment in these networks, reattachment depends also on the proximity of constituents. Therefore, dynamic networks composed of macroscale constituents (not benefited by the secondary interactions cohering analogous networks composed of molecular-scale constituents) must rely on primary bonds for cohesion and self-repair. Toward understanding how such macroscale networks might adaptively achieve this, we explore the uniaxial tensile response of 2D rafts composed of interlinked fire ants ( S. invicta ). Through experiments and discrete numerical modeling, we find that ant rafts adaptively stabilize their bonded ant-to-ant interactions in response to tensile strains, indicating catch bond dynamics. Consequently, low-strain rates that should theoretically induce creep mechanics of these rafts instead induce elastic-like response. Our results suggest that this force-stabilization delays dissolution of the rafts and improves toughness. Nevertheless, above 35 % strain low cohesion and stress localization cause nucleation and growth of voids whose coalescence patterns result from force-stabilization. These voids mitigate structural repair until initial raft densities are restored and ants can reconnect across defects. However mechanical recovery of ant rafts during cyclic loading suggests that—even upon reinstatement of initial densities—ants exhibit slower repair kinetics if they were recently loaded at faster strain rates. These results exemplify fire ants’ status as active agents capable of memory-driven, stimuli-response for potential inspiration of adaptive structural materials.

Science & Technology - Other Topics↗

Bio-inspired multiscale design for perovskite solar cells

Metal halide perovskite semiconductors have attractive light-harvesting and charge-carrier transport properties for photovoltaics. Perovskite solar cells (PSCs) and modules have demonstrated their commercial promise with high power conversion efficiencies, but still face stability challenges. In this Review, we explore how biomaterials offer design inspiration for the development of durable and efficient PSCs at three different scales. At the molecular level, bio-inspired molecular interactions are harnessed towards crystallization control and degradation prevention, which offers an enhancement in long-term maximum-power-point tracking stability. At the microstructural level, self-healing and strength-enhancing strategies, utilizing dynamic bonds and interfacial reinforcement, can help PSCs to recover from physical damage and maintain high performance. At the device level, macroscopic functionalities, such as moth-eye-inspired structures tailored to different layers, can collectively enable antireflection, radiative cooling and self-cleaning to optimize light management, heat dissipation and encapsulation in PSCs. Bio-inspired PSC research can combine improved efficiency and lifetime, with abundant, biocompatible alternatives to conventional stabilizers. Future efforts should focus on screening bioinspired molecules to optimize film crystallization and stability, developing self-healing mechanisms triggered by operational stress, designing cost-efficient biomicrostructures, and integrating multifunctional encapsulation to enhance the efficiency and lifespan of PSCs.

Duan, Tianwei↗