Solvation-derived amorphous motifs in lithium-metal SEI
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25 ENERGY STORAGE↗
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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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Adding power of artificial intelligence to situational awareness of large interconnections dominated by inverter‐based resources
Abstract Large‐scale power systems exhibit more complex dynamics due to the increasing integration of inverter‐based resources (IBRs). Therefore, there is an urgent need to enhance the situational awareness capability for better monitoring and control of power grids dominated by IBRs. As a pioneering Wide‐Area Measurement System, FNET/GridEye has developed and implemented various advanced applications based on the collected synchrophasor measurements to enhance the situational awareness capability of large‐scale power grids. This study provides an overview of the latest progress of FNET/GridEye. The sensors, communication, and data servers are upgraded to handle ultra‐high density synchrophasor and point‐on‐wave data to monitor system dynamics with more details. More importantly, several artificial intelligence (AI)‐based advanced applications are introduced, including AI‐based inertia estimation, AI‐based disturbance size and location estimation, AI‐based system stability assessment, and AI‐based data authentication.
24 POWER TRANSMISSION AND DISTRIBUTION↗
A Unified Analytical Method to Quantify Three Types of Fast Frequency Response from Inverter-Based Resources
With more inverter-based resources (IBRs), our power systems have lower frequency nadirs following N-1 contingencies, and undesired under-frequency load shedding (UFLS) can occur. To address this challenge, IBRs can be programmed to provide at least three types of fast frequency response (FFR), e.g., step response, proportional response (P/f droop response), and derivative response (synthetic inertia). However, these heterogeneous FFR challenge the study of power system frequency dynamics. Thus, this paper develops an analytical frequency nadir prediction method that allows for the consideration of all three potential forms of FFR provided by IBRs. The proposed method provides fast and accurate frequency nadir estimation after N-1 generation tripping contingencies. Our method is grounded on the closed-form solution for the frequency nadir, which is solved from the second-order system frequency response model considering the governor dynamics and three types of FFR. The simulation results in the IEEE 39-bus system with different types of FFR demonstrate that the proposed method provides an accurate and fast prediction of the frequency nadir under various disturbances.
fast frequency response↗
TDCOSMO 2025: Cosmological constraints from strong lensing time delays
We present cosmological constraints from eight strongly lensed quasars (hereafter, the TDCOSMO-2025 sample). Building on previous work, our analysis incorporated new deflector stellar velocity dispersions measured from spectra obtained with the James Webb Space Telescope (JWST), the Keck Telescopes, and the Very Large Telescope (VLT), utilizing improved methods. We used integrated JWST stellar kinematics for five lenses, VLT-MUSE for 2, and resolved kinematics from Keck and JWST for RX J1131−1231. We also considered two samples of non-time-delay lenses: 11 from the Sloan Lens ACS (SLACS) sample with Keck-KCWI resolved kinematics; and four from the Strong Lenses in the Legacy Survey (SL2S) sample. We improved our analysis of line-of-sight effects, the surface brightness profile of the lens galaxies, and orbital anisotropy, and corrected for projection effects in the dynamics. Our uncertainties are maximally conservative by accounting for the mass-sheet degeneracy in the deflectors’ mass density profiles. The analysis was blinded to prevent experimenter bias. Our primary result is based on the TDCOSMO-2025 sample, in combination with Ωm constraints from the Pantheon+ Type Ia supernovae (SN) dataset. In the flat Λ cold dark matter (CDM), we find H0 = 71.6+3.9−3.3 km s−1 Mpc−1. The SLACS and SL2S samples are in excellent agreement with the TDCOSMO-2025 sample, improving the precision on H0 in flat ΛCDM to 4.6%. Using the Dark Energy Survey SN Year-5 dataset (DES-SN5YR) or DESI-DR2 baryonic acoustic oscillations (BAO) likelihoods instead of Pantheon+ yields very similar results. We also present constraints in the open ΛCDM, wCDM, w0waCDM, and wϕCDM cosmologies. The TDCOSMO H0 inference is robust and consistent across all presented cosmological models, and our cosmological constraints in them agree with those from the BAO and SN.Key words: cosmological parameters / cosmology: observations / dark energy / distance scale⋆⋆ Brinson Fellow.⋆⋆⋆ NHFP Einstein Fellow.
Birrer, Simon [SUNY, Stony Brook] (ORCID:000000033↗
An introduction to Spent Nuclear Fuel decay heat for Light Water Reactors: a review from the NEA WPNCS
This paper summarized the efforts performed to understand decay heat estimation from existing spent nuclear fuel (SNF), under the auspices of the Working Party on Nuclear Criticality Safety (WPNCS) of the OECD Nuclear Energy Agency. Needs for precise estimations are related to safety, cost, and optimization of SNF handling, storage, and repository. The physical origins of decay heat (a more correct denomination would be decay power) are then introduced, to identify its main contributors (fission products and actinides) and time-dependent evolution. Due to limited absolute prediction capabilities, experimental information is crucial; measurement facilities and methods are then presented, highlighting both their relevance and our need for maintaining the unique current full-scale facility and developing new ones. The third part of this report is dedicated to the computational aspect of the decay heat estimation: calculation methods, codes, and validation. Different approaches and implementations currently exist for these three aspects, directly impacting our capabilities to predict decay heat and to inform decision-makers. Finally, recommendations from the expert community are proposed, potentially guiding future experimental and computational developments. One of the most important outcomes of this work is the consensus among participants on the need to reduce biases and uncertainties for the estimated SNF decay heat. If it is agreed that uncertainties (being one standard deviation) are on average small (less than a few percent), they still substantially impact various applications when one needs to consider up to three standard deviations, thus covering more than 95% of cases. The second main finding is the need of new decay heat measurements and validation for cases corresponding to more modern fuel characteristics: higher initial enrichment, higher average burnup, as well as shorter and longer cooling time. Similar needs exist for fuel types without public experimental data, such as MOX, VVER, or CANDU fuels. A third outcome is related to SNF assemblies for which no direct validation can be performed, representing the vast majority of cases (due to the large number of SNF assemblies currently stored, or too short or too long cooling periods of interest). A few solutions are possible, depending on the application. For the final repository, systematic measurements of quantities related to decay heat can be performed, such as neutron or gamma emission. This would provide indications of the SNF decay heat at the time of encapsulation. For other applications (short- or long-term cooling), the community would benefit from applying consistent and accepted recommendations on calculation methods, for both decay heat and uncertainties. This would improve the understanding of the results and make comparisons easier.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Probabilistic error estimation for non-intrusive reduced models learned from data of systems governed by linear parabolic partial differential equations
This work derives a residual-based a posteriori error estimator for reduced models learned with non-intrusive model reduction from data of high-dimensional systems governed by linear parabolic partial differential equations with control inputs. It is shown that quantities that are necessary for the error estimator can be either obtained exactly as the solutions of least-squares problems in a non-intrusive way from data such as initial conditions, control inputs, and high-dimensional solution trajectories or bounded in a probabilistic sense. Here, the computational procedure follows an offline/online decomposition. In the offline (training) phase, the high-dimensional system is judiciously solved in a black-box fashion to generate data and to set up the error estimator. In the online phase, the estimator is used to bound the error of the reduced-model predictions for new initial conditions and new control inputs without recourse to the high-dimensional system. Numerical results demonstrate the workflow of the proposed approach from data to reduced models to certified predictions.
97 MATHEMATICS AND COMPUTING↗
Structural and mechanical properties of magnesium aluminate nanoceramics under high pressure
Nanoceramics may have different structural and physical properties compared to their coarse-grained counterparts. Here, we report the high-pressure study of micro- and nano-crystalline MgAl2O4 in order to examine the effect of particle size on the structural stability. A reversible pressure-induced phase transition (cubic to tetragonal) is observed in MgAl2O4 nanocrystals under non-hydrostatic pressure at room temperature, in contrast to the previously reported structural transition of MgAl2O4 at high pressure and high temperature. It is also found that the compressed MgAl2O4 microcrystals do not fracture further below 60 nm, suggesting a plastic deformation mechanism transition. MgAl2O4 with a grain size above ∼60 nm exhibits normal cracking behaviors, but shows metal-like plastic deformation behaviors below this critical size. It is implied that combined ductility and strength can be achieved in nanoceramic MgAl2O4.
Xu, Jianing (ORCID:0000000325474344)↗
Pressure-induced crystallization of an amorphous martensite alloy
Recently, solid-state amorphization through temperature-induced martensitic transition has been reported. The stability of the amorphous martensite phase, which co-exists with a crystalline counterpart, is intriguing but remains ill-defined. In this work, we studied the structural stability of a Ti 59.1 Zr 37 Cu 2.3 Fe 1.6 amorphous martensite alloy by combining in situ high-pressure synchrotron x-ray diffraction with ex situ transmission electron microscopy. During compression at room temperature, an irreversible pressure-induced crystallization of the amorphous martensite phase into a β-Ti phase is revealed. Qualitative analysis reveals the important role of the local atomic strain in stabilizing/destabilizing amorphous martensite alloys and its high tunability of the local atomic strain under high pressure.
36 MATERIALS SCIENCE↗
Evidence of E × B staircase in HL-2A L-mode tokamak discharges
Theory and simulation suggest the existence of an E ×B staircase in the plasma core consisting of a series of nested m/n = 0/0 E×B shear layers that regulate turbulent transport across the layers together with mesoscale transport events occurring between them. Here, we show evidence for these phenomena in HL-2A L-mode discharges. Both high resolution electron cyclotron emission Te profiles and frequency modulated continuous wave reflectometer ne profiles show multiple gradient corrugations. The analysis of simultaneous poloidally and radially separated beam emission spectroscopy turbulent density fluctuation measurements over most of the minor radius of the plasma provides the evidence of eddy tilting and propagation direction reversals largely coincident with the profile corrugations, with long-range transport events occurring between these locations. The results provide significant additional evidence for the existence of an E × B staircase that influences particle and heat transport in L-mode discharges.
Liu, Wenbin (ORCID:0000000310424117)↗
Prototype equation of state for phase transition of confined fluids based on the generalized van der Waals partition function
A simple self-consistent prototype equation of state (EOS) based on the Generalized van der Waals (vdW) partition function has been demonstrated to describe the phase transition of simple fluids in nanopores with uniform size. Different from those commonly presented in the literature, the new EOS does not need an auxiliary equation that is conventionally applied to provide the capillary pressure derived from surface tension. Lastly, the encouraging performance of the EOS calls for further extension to applications with more complex fluids and porous media.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
In situ TEM measurement of electrical properties of individual BaTiO 3 nanocubes
We report on the measurement of the electrical properties of individual pristine and doped BaTiO 3 nanocubes by using in situ transmission electron microscopy with a two-electrode configuration. The dimensions of the nanocubes tested are between 10 and 20 nm, which rendered their in situ electrical characterization challenging. We characterized 4%Cr and 5%La (atomic percentage) doped BaTiO 3 nanocubes and compared them with the properties of pristine BaTiO3 nanocubes synthesized by the same solvothermal method. We found that the resistance of all three types of nanocubes when displayed in log-scale shows a nearly linear dependence on the applied electric field (R2 ≥ 0.95) over a wide range of electric fields (50–900 kV/cm). Compared with pristine BaTiO 3 nanocubes, the resistance of both 4%Cr and 5%La doped nanocubes showed reduced variation rates with respect to the electric field, with 5%La doping, demonstrating a better reduction in the variation rate. By developing techniques capable of evaluating the properties of individual BaTiO 3 nanocubes, we expect that our work to open the door to the use of BaTiO 3 nanomaterials in the design of future multilayer ceramic capacitors with improved volumetric efficiency and ferroelectrics-enabled nanodevices with advanced functionality.
36 MATERIALS SCIENCE↗
Writable spin wave nanochannels in an artificial-spin-ice-mediated ferromagnetic thin film
We report magnonics, which employs spin-waves to transmit and process information, is a promising venue for low-power data processing. One of the major challenges is the local control of the spin-wave propagation path. Here, we introduce the concept of writable magnonics by taking advantage of the highly flexible reconfigurability and rewritability of artificial spin ice systems. Using micromagnetic simulations, we show that globally switchable spin-wave propagation and locally writable spin-wave nanochannels can be realized in a ferromagnetic thin film underlying an artificial pinwheel spin ice. The rewritable magnonics enabled by reconfigurable spin wave nanochannels provides a unique setting to design programmable magnonic circuits and logic devices for ultra-low power applications.
42 ENGINEERING↗
Charge-transfer-enhanced d – d emission in antiferromagnetic NiPS3
The d electron plays a significant role in determining and controlling the properties of magnetic materials. However, the d electron transitions, especially d–d emission, have rarely been observed in magnetic materials due to the forbidden selection rules. Here, we report an observation of d–d emission in antiferromagnetic nickel phosphorus trisulfides (NiPS3) and its strong enhancement by stacking it with monolayer tungsten disulfide (WS2). We attribute the observation of the strong d–d emission enhancement to the charge transfer between NiPS3 and WS2 in the type-I heterostructure. The d–d emission peak splits into two peaks, D1 and D2, at low temperature below 150 K, from where an energy splitting due to the trigonal crystal field is measured as 105 meV. Moreover, we find that the d–d emissions in NiPS3 are nonpolarized lights, showing no dependence on the zigzag antiferromagnetic configuration. These results reveal rich fundamental information on the electronic and optical properties of emerging van der Waals antiferromagnetic NiPS3.
Physics↗
The Complex, Unique, and Powerful Imaging Instrument for Dynamics (CUPI 2 D) at the Spallation Neutron Source (invited)
The Oak Ridge National Laboratory is planning to build the Second Target Station (STS) at the Spallation Neutron Source (SNS). STS will host a suite of novel instruments that complement the First Target Station’s beamline capabilities by offering an increased flux for cold neutrons and a broader wavelength bandwidth. A novel neutron imaging beamline, named the Complex, Unique, and Powerful Imaging Instrument for Dynamics (CUPI 2 D), is among the first eight instruments that will be commissioned at STS as part of the construction project. CUPI 2 D is designed for a broad range of neutron imaging scientific applications, such as energy storage and conversion (batteries and fuel cells), materials science and engineering (additive manufacturing, superalloys, and archaeometry), nuclear materials (novel cladding materials, nuclear fuel, and moderators), cementitious materials, biology/medical/dental applications (regenerative medicine and cancer), and life sciences (plant–soil interactions and nutrient dynamics). The innovation of this instrument lies in the utilization of a high flux of wavelength-separated cold neutrons to perform real time in situ neutron grating interferometry and Bragg edge imaging—with a wavelength resolution of δλ/λ ≈ 0.3%—simultaneously when required, across a broad range of length and time scales. This manuscript briefly describes the science enabled at CUPI 2 D based on its unique capabilities. The preliminary beamline performance, a design concept, and future development requirements are also presented.
47 OTHER INSTRUMENTATION↗
Generating accurate density matrices on the tangent space of a Grassmann manifold
Interpolating a density matrix from a set of known density matrices is not a trivial task. This is because a linear combination of density matrices does not necessarily correspond to another density matrix. In this Communication, density matrices are examined as objects of a Grassmann manifold. Although this manifold is not a vector space, its tangent space is a vector space. As a result, one can map the density matrices on this manifold to their corresponding vectors in the tangent space and then perform interpolations on that tangent space. The resulting interpolated vector can be mapped back to the Grassmann manifold, which can then be utilized (1) as an optimal initial guess for a self-consistent field (SCF) calculation or (2) to derive energy directly without time-consuming SCF iterations. Such a promising approach is denoted as Grassmann interpolation (G-Int). The hydrogen molecule has been used to illustrate that the described interpolated method in this work preserves the essential attributes of a density matrix. For phosphorus mononitride and ferrocene, it was demonstrated numerically that reference points for the definition of the corresponding tangent spaces can be chosen arbitrarily. In addition, the interpolated density matrices provide a superior and essentially converged initial guess for an SCF calculation to make the SCF procedure itself unnecessary. Finally, this accurate, efficient, robust, and systematically improved G-Int strategy has been used for the first time to generate highly accurate potential energy surfaces with fine details for the difficult case, ferrocene.
Chemistry↗
An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices
With relevant chemical space growing larger and larger by the day, the ability to extend computational tractability over that larger space is of paramount importance in virtually all fields of science. The solution we aim to provide here for this issue is in the form of the generalized many-body expansion for building density matrices (GMBE-DM) based on the set-theoretical derivation with overlapping fragments, through which the energy can be obtained by a single Fock build. In combination with the purification scheme and the truncation at the one-body level, the DM-based GMBE(1)-DM-P approach shows both highly accurate absolute and relative energies for medium-to-large size water clusters with about an order of magnitude better than the corresponding energy-based GMBE(1) scheme. Simultaneously, GMBE(1)-DM-P is about an order of magnitude faster than the previously proposed MBE-DM scheme [F. Ballesteros and K. U. Lao, J. Chem. Theory Comput. 18, 179 (2022)] and is even faster than a supersystem calculation without significant parallelization to rescue the fragmentation method. For even more challenging systems including ion–water and ion–pair clusters, GMBE(1)-DM-P also performs about 3 and 30 times better than the energy-based GMBE(1) approach, respectively. In addition, this work provides the first overlapping fragmentation algorithm with a robust and effective binning scheme implemented internally in a popular quantum chemistry software package. Thus, GMBE(1)-DM-P opens a new door to accurately and efficiently describe noncovalent clusters using quantum mechanics.
Chemistry↗
Introducing new resonant soft x-ray scattering capability in SSRL
Resonant soft x-ray scattering (RSXS) is a powerful technique for probing both spatial and electronic structures within solid-state systems. Here, we present a newly developed RSXS capability at beamline 13-3 of the Stanford Synchrotron Radiation Lightsource, designed to enhance materials science research. This advanced setup achieves a base sample temperature as low as 9.8 K combined with extensive angular motions (azimuthal ϕ and flipping χ), enabling comprehensive exploration of reciprocal space. Two types of detectors—an Au/GaAsP Schottky photodiode and a charge-coupled device detector with over 95% quantum efficiency—are integrated to effectively capture scattered photons. Extensive testing has confirmed the enhanced functionality of this RSXS setup, including its temperature and angular performance. The versatility and effectiveness of the system have been demonstrated through studies of various materials, including superlattice heterostructures and high-temperature superconductors.
Kuo, Cheng-Tai [SLAC National Accelerator Laborato↗
The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples
We present a novel approach to model ultrafast time-dependent nonlinear optical polarization sensitive signals emitted from randomly oriented molecules. By projecting the laboratory-frame analyzer polarization axis into the molecular-frame and linking that axis with the density matrix through a tensor product, we demonstrate an approach to find a specific molecular orientation that yields a good approximation to simulated four-wave mixing signals produced by the same model but with averaging over molecular orientation.
Thurston, Richard L↗