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DOE OSTI2026

Temperature‐Dependent Crystallization in Two‐Step Perovskite Deposition Revealed by In Situ GIWAXS and Machine Learning‐Guided Analysis

The performance and stability of perovskite solar cells are strongly governed by the crystallization behavior of their active layer. In two-step sequential deposition, early-stage film formation plays a decisive role in determining final phase purity and device quality. Guided by a data-driven analysis of nearly 39 000 devices in the FAIR perovskite database, we identified solvent-mediated quenching and thermal processing as key variables affecting power conversion efficiency (PCE), particularly in two-step fabrication. Here, to investigate these effects in real time, we designed and implemented a custom-built, temperature-controlled spin-coating system, enabling precise thermal modulation during precursor deposition. Using this platform, we performed in situ GIWAXS measurements to study the crystallization dynamics of FA 0.5 MA 0.5 PbI 3 films over a temperature range of 30°C–90°C. Our results reveal a non-monotonic relationship between spin-coating temperature and α-phase formation, governed by the interplay between precursor interdiffusion, PbI 2 crystallinity, and δ-phase suppression. The custom thermal control enabled us to isolate and quantify these competing effects during the earliest stages of film formation, providing mechanistic insight into how spin-coating temperature governs both phase purity and kinetic pathways in two-step perovskite systems. Temperature-dependent SEM and photovoltaic device measurements further demonstrate that early-stage crystallization pathways directly translate into differences in morphology, charge-transport continuity, and device performance. These findings inform targeted strategies for optimizing deposition protocols to balance rapid nucleation, phase stability, and device performance.

Saadawy, Ahmed [King Fahd University of Petroleum ↗

DOE OSTI2025

Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles

The electrochemical characterization of battery materials is usually performed on porous electrodes containing conductive additives, binders, and ensembles of redox-active particles at densities as high as 10 15 cm –3 . These complex structures often obscure individual battery particles’ intrinsic properties, hindering insights into the fundamentals of battery electrochemistry. To address this challenge, we developed microelectrode arrays to enable the charge and discharge of individual battery particles in liquid electrolytes. In this Methods and Protocols paper, we describe the fabrication of the microelectrode array chips, the assembly of particles onto microelectrodes, and the different types of electrochemical techniques that can be used, including galvanostatic cycling, cyclic voltammetry, potentiostatic intermittent titration, and electrochemical impedance spectroscopy. We use micron-sized lithium cobalt oxide as a model system to showcase the reliability and versatility of single-particle electrochemical experiments enabled by our microelectrode array. In conclusion, we aim to provide a detailed description to promote future uses of microelectrode arrays in fundamental research of batteries and other electrochemical systems.

25 ENERGY STORAGE↗

DOE OSTI2022

Low Latency and High Data Rate (LLHD) Scheduler: A Multipath TCP Scheduler for Dynamic and Heterogeneous Networks

The scheduler is a crucial component of the multipath transmission control protocol (MPTCP) that dictates the path that a data packet takes. Schedulers are in charge of delivering data packets in the right order to prevent delays caused by head-of-line blocking. The modern Internet is a complicated network whose characteristics change in real-time. MPTCP schedulers are supposed to understand the real-time properties of the underlying network, such as latency, path loss, and capacity, in order to make appropriate scheduling decisions. However, the present scheduler does not take into account all of these characteristics together, resulting in lower performance. We present the low latency and high data rate (LLHD) scheduler, which successfully makes scheduling decisions based on real-time information on latency, path loss, and capacity, and achieves around 25% higher throughput and 45% lower data transmission delay than Linux’s default MPTCP scheduler.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Robust and ultrafast state preparation by ramping artificial gauge potentials

Abstract The implementation of static artificial magnetic fields in ultracold atomic systems has become a powerful tool, e.g. for simulating quantum-Hall physics with charge-neutral atoms. Taking an interacting bosonic flux ladder as a minimal model, we investigate protocols for adiabatic state preparation via magnetic flux ramps. Considering the fact that it is actually the artificial vector potential (in the form of Peierls phases) that can be experimentally engineered in optical lattices, rather than the magnetic field, we find that the time required for adiabatic state preparation dramatically depends on which pattern of Peierls phases is used. This can be understood intuitively by noting that different patterns of time-dependent Peierls phases that all give rise to the same magnetic field ramp, generally lead to different artificial electric fields during the ramp. As an intriguing result, we find that an optimal choice allows for preparing the ground state almost instantaneously in the non-interacting system, which can be related to the concept of counterdiabatic driving. Remarkably, we find extremely short preparation times also in the strongly-interacting regime. Our findings open new possibilities for robust state preparation in atomic quantum simulators.

Wang, Botao (ORCID:0000000282202452)↗

DOE OSTI2025

Driven Majorana modes: A route to synthetic $p_x +ip_y$ superconductivity

We propose a protocol to realize synthetic $p_x +ip_y$ superconductors in one-dimensional topological systems that host Majorana fermions. By periodically driving a localized Majorana mode across the system, our protocol realizes a topological pumping of Majorana fermions, analogous to the adiabatic Thouless pumping of electrical charges. Importantly, similar to the realization of a Chern insulator through Thouless pumping, we show that pumping of Majorana zero modes could lead to a $p_x +ip_y$ superconductor in the two dimensions of space and synthetic time. The Floquet theory is employed to map the driven one-dimensional system to a two-dimensional synthetic system by considering frequency as a new dimension. We demonstrate such Floquet $p_x +ip_y$ superconductors using the Kitaev $p$-wave superconductor chain, a prototypical 1D topological system, as well as its more realistic realization in the 1D Kondo lattice model as examples. We further show the appearance of Majorana $π$ mode at the Floquet zone boundary in an intermediate drive frequency region. Our work suggests a driven magnetic spiral coupled to a superconductor as a promising platform for the realization of novel topological superconductors.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Radiation-Protected Protocols For Self-Testing Of Microcircuits

Ionizing radiation need not trigger unintended self-testing. Protocols installed in certain microcircuits permitting functional self-testing do not consider possibility of inadvertent triggering by protons or energetic heavy ions in space or satellite orbit. Recommended devices be rendered immune to so-called single event effects of energetic ions in cosmic rays, flares, or trapped-charge belts surrounding Earth and some other planets. Proposed pair of stimuli be applied to device in specified manner to start self-test. Protocol can require two or more stimuli at single node, or pair of stimuli at two nodes, or some more complicated combination.

Nichols, Donald K.↗

DOE OSTI2021

Catalysts by pyrolysis: Direct observation of chemical and morphological transformations leading to transition metal-nitrogen-carbon materials

Transition metal-nitrogen-carbon materials (M-N-C catalysts) are promising electrocatalysts in polymer electrolyte fuel cells (PEFCs) and electrolyzer applications. High temperature treatment in inert atmosphere (pyrolysis) is the essential, most common method for the synthesis of M-N-C catalysts and critical to achieve high electrocatalytic activity and electronic conductivity. To this day, despite many uses and successful implementations in materials manufacturing, pyrolysis has been an entirely empirical technology, with process control and optimization relying exclusively on “Edisonian” approach. The knowledge gap in the mechanism about how the precursor is being transformed into catalysts hinders further development of the M-N-C catalysts regardless of the precursor class and processing protocols. In this work, we probed the morphological evolution and chemical transformation of a nitrogen-containing charge transfer organic salt, mixed with transition metal (iron) salt and amorphous silica powder (precursor) during the pyrolysis process via a combination of in situ synchrotron and laboratory-based diagnostic techniques. The pyrolysis process is found to be divided into three stages. During a controlled temperature ramp, the selected organic N-C precursor (nicarbazin) began melting and decomposing just below 400 °C, forming a certain number of micrometer-scale pores and pathways. With increase in temperature from 400 °C to 900 °C, amorphous carbon domains started forming, and reduced (metallic) iron nanoclusters appeared, being dispersed uniformly throughout the carbonaceous matrix. When temperature advanced above 900 °C, graphitization of carbon commenced, associated with appearance and evolution of atomically dispersed metal-nitrogen moieties in the carbonaceous matrix. As the graphitization advanced further, a secondary process of agglomeration of metal nanoparticles occurred. Multi-analytical technique observations conducted here provide a base for rational design and optimization of M-N-C electrocatalysts via pyrolysis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Shot-noise-induced lower temperature limit of the nonneutral plasma parallel temperature diagnostic

Abstract We develop a new algorithm to estimate the temperature of a nonneutral plasma in a Penning-Malmberg trap. The algorithm analyzes data obtained by slowly lowering a voltage that confines one end of the plasma and collecting escaping charges, and is a maximum likelihood estimator based on a physically-motivated model of the escape protocol presented in (Beck in Measurement of the magnetic and temperature dependence of the electron-electron anisotropic temperature relaxation rate. PhD thesis, 1990). Significantly, our algorithm may be used on single-count data, allowing for improved fits with low numbers of escaping electrons. This is important for low-temperature plasmas such as those used in antihydrogen trapping. We perform a Monte Carlo simulation of our algorithm, and assess its robustness to intrinsic shot noise and external noise. The assumptions in this paper allow for a lower bound for measurable plasma temperatures of approximately $3\,\mathrm{K}$ 3 K for plasmas of length $1\,\mathrm{cm}$ 1 cm , with approximately 100 particle counts needed for an accuracy of $\pm 10 \%$ ± 10 % .

Zhong, Adrianne (ORCID:0000000162618736)↗

DOE OSTI2026

Real-Time Detection of Charge Jumps in Superconducting Qubits with a Convolutional Neural Network

Ionizing radiation from cosmic rays and gammas can induce discontinuous jumps in the environmental charge of superconducting qubits (charge jumps), causing correlated errors that challenge fault-tolerant quantum computing while simultaneously providing a detection signature for quantum sensing applications. Current detection methods operate offline, introducing latency incompatible with in-the-loop qubit control. In this paper, an online detector of charge jumps for superconducting qubits, based on a dilated causal convolutional neural network (DCCNN) designed for in-the-loop deployment on the Quantum Instrumentation Control Kit (QICK) platform, is presented. The network is trained on synthetic Ramsey tomography scans generated from qubit templates measured at the Northwestern Experimental Underground Site (NEXUS) at Fermilab, and translated to FPGA firmware via hls4ml with ap_fixed$\langle 16,6 \rangle$ quantization, reaching a per-inference latency of $6.19 μ$s on the Zynq UltraScale+ RFSoC ZCU216. At this operating point the DCCNN matches the detection efficiency of the established offline $χ^2$ algorithm ($0.843 \pm 0.022$ vs. $0.866 \pm 0.020$ on $|Δq| \in [0.1, 0.5] e$ at matched false-positive rate), while requiring no per-qubit hyperparameter tuning. This shifts charge-jump detection from a post-hoc diagnostic to a control-loop primitive, enabling adaptive protocols that respond to radiation-induced events in situ, with applications to quantum-computing error mitigation and to the use of superconducting qubits as particle detectors.

Gaytan-Villarreal, Daniel [Carnegie Mellon U.]↗

DOE OSTI2025

Multilayer Electrodes with Metalized Polymer Current Collector for High-Energy Lithium-Ion Batteries with Extreme-Fast-Charging Capability

The pursuit of batteries capable of extreme fast charging (XFC), that also satisfy high energy and safety criteria, poses a significant challenge to current lithium-ion battery technologies. Additionally, the increasing demand for aluminum (Al) and copper (Cu) in electrification, and vehicle light weighting is driving these metals towards near-critical status in the medium term. This study introduced metalized polymer films by depositing an Al or Cu thin layer onto two sides of a polyethylene terephthalate (PET) film – named mPET/Al and mPET/Cu, as lightweight, cost-effective alternatives to traditional metal current collectors in LIBs. We have utilized current collectors that significantly reduce weight (by 73%), thickness (by 33%), and cost (by 85%) compared to traditional metal foil counterparts. We conducted an extensive evaluation of their mechanical and electrical properties, including in-plane and through-plane resistivities, affirming their suitability for the roll-to-roll battery manufacturing process. Additionally, a novel XFC testing protocol was employed to thoroughly assess the cells' (both half and full-cell) performance across various C-rates and under long-term tests. These advancements have the potential to enhance energy density to 280 Wh/kg at the electrode level under 10-minute charging at 6C. Through testing, including a novel XFC protocol across various C-rates and long-term cycling (up to 1000 cycles) in different cell configurations, we have demonstrated the superior performance of these metalized polymer films. Notably, mPET/Cu and mPET/Al foils exhibited comparable capacities to conventional cells under XFC, with the mPET cells showing a 27% improvement in energy density at 6C and maintaining significant energy density after 1000 cycles. This study underscored the potential of mPET foils to revolutionize the roll-to-roll battery manufacturing process and significantly advance the performance metrics of LIBs in EV applications. Moreover, our results suggest that there is potential to enhance the performance of mPET foils, especially mPET/Al, by optimizing the manufacturing process to achieve higher conductivity.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS2014

NASA Tech Briefs, January 2014

Topics include: Multi-Source Autonomous Response for Targeting and Monitoring of Volcanic Activity; Software Suite to Support In-Flight Characterization of Remote Sensing Systems; Visual Image Sensor Organ Replacement; Ultra-Wideband, Dual-Polarized, Beam-Steering P-Band Array Antenna; Centering a DDR Strobe in the Middle of a Data Packet; Using a Commercial Ethernet PHY Device in a Radiation Environment; Submerged AUV Charging Station; Habitat Demonstration Unit (HDU) Vertical Cylinder Habitat; Origami-Inspired Folding of Thick, Rigid Panels; A Novel Protocol for Decoating and Permeabilizing Bacterial Spores for Epifluorescent Microscopy; Method and Apparatus for Automated Isolation of Nucleic Acids from Small Cell Samples; Enabling Microliquid Chromatography by Microbead Packing of Microchannels; On-Command Force and Torque Impeding Devices (OC-FTID) Using ERF; Deployable Fresnel Rings; Transition-Edge Hot-Electron Microbolometers for Millimeter and Submillimeter Astrophysics; Spacecraft Trajectory Analysis and Mission Planning Simulation (STAMPS) Software; Cross Support Transfer Service (CSTS) Framework Library; Arbitrary Shape Deformation in CFD Design; Range Safety Flight Elevation Limit Calculation Software; Frequency-Modulated, Continuous-Wave Laser Ranging Using Photon-Counting Detectors; Calculation of Operations Efficiency Factors for Mars Surface Missions; GPU Lossless Hyperspectral Data Compression System; Robust, Optimal Subsonic Airfoil Shapes; Protograph-Based Raptor-Like Codes; Fuzzy Neuron: Method and Hardware Realization; Kalman Filter Input Processor for Boresight Calibration; Organizing Compression of Hyperspectral Imagery to Allow Efficient Parallel Decompression; and Temperature Dependences of Mechanisms Responsible for the Water-Vapor Continuum Absorption.

Source record↗

DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗

DOE OSTI2021

C3PU:Real-Time Predictive Charge Control Software for Battery Management Systems (Code for Charge Control and Predictive Unit) [SWR-21-48]

C3PU sets up a model predictive control formulation for the optimal charging control of battery packs and can be deployed for real-time operation on an embedded microprocessor. C3PU uses electrochemical and thermal models of battery packs to predict the charging trajectories of the battery pack over a time horizon under different operating conditions. It then selects the optimal charging trajectory such that a pre-defined objective is minimized, which in the present state of the code is to minimize the charging duration of the battery pack. The optimal charging trajectory is obtained by solving an underlying mathematical problem. However, C3PU is flexible to incorporate other charging objectives. The underlying battery models can be swapped as well, as long as they follow certain mathematical properties. Mathematically, optimal control problems (in this case, optimally controlling the charging current of the battery pack) are computationally expensive. C3PU implements advanced numerical techniques, namely pseudo-spectral optimization, to reduce the computational burden of the underlying problem to solve. This allows for the problem to be solved in real-time in an embedded system. Once the optimal charging trajectory is computed over a time horizon, C3PU can package such data and send it out via appropriate communication protocols.

Mishra, Partha↗

DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mechanically induced thermal runaway severity analysis of Li-ion batteries and continuous energy release monitoring

The large-scale deployment of Li-ion batteries in stationary energy storage and electrical vehicle applications demands a strong focus on safety, particularly on the thermal runaway risk and severity evaluation. A standardized single-side mechanical indentation test protocol was developed to induce an internal short-circuit (ISC) and evaluate cells' thermal runaway severity at different state of charge (SOC). The observed hazard severity (OHS in five categories) and evaluated scores in this work have a comprehensive consideration of each cell's capacity, initial voltage, SOC, temperature and voltage change, allowing a better evaluation of the cells' thermal runaway potential. This method was applied to about 200 Li-ion batteries in order to build an extensive thermal runaway database covering various SOCs, capacities and chemistries. In this study, we monitored the transitions of stored electrochemical energy and applied mechanical energy into both thermal energy and acoustic emissions (AE). The surface temperature and mechanical failures were monitored by infrared imaging and AE to capture critical events within battery cells throughout the mechanical indentation tests. Furthermore, the initial temperature maps can predict two types of follow-up events: thermal runaway or gradual heat release via conduction. Analyzing each cell's severity, AEs, and leveraging the evolving database offer insights into predicting occurrences of thermal runaway. The test method, thermal runaway severity evaluation and prediction, and the corresponding database provide battery designers, manufacturers, and end-users a clear overview of Li-ion batteries' thermal runaway potential under mechanical abuse, advancing the safety design of Li-ion batteries.

Acoustic emission↗

NASA NTRS2007

Challenges of Space Mission Interoperability

This viewgraph presentation reviews some of the international challenges to space mission interoperability. Interoperability is the technical capability of two or more systems or components to exchange information and to use the information that has been exchanged. One of the challenges that is addressed is the problem of spectrum bandwidth, and interference. The key to interoperability is the standardization of space communications services and protocols. Various levels of international cross support are reviewed: harmony, cooperation cross support and confederation cross support. The various international bodies charged with implementing cross support are reviewed. The goal of the Interagency Operations Advisory Group (IOAG) is to achieve plug-and-play operations where all that is required is for each of the systems to use an agreed communications medium, after which the systems configure each other for the purpose of exchanging information and subsequently effect such exchange automatically.

interoperability↗

DOE OSTI2023

A Photovoltaic MPPT Charge Controller Real-Time Testbed for Cybersecurity Applications

The increasing deployment of distributed energy resources (DER) over the last decade is a great ally to combat climate change and strengthen the grid during increasingly common extreme weather events. However, DER systems, combined with the ongoing transition to a digital power grid, also pose substantial cybersecurity threats. One of the most common communication protocols used in DER integration is the Distributed Network Protocol 3 (DNP3), which is known to have many security vulnerabilities. Thus, it is essential to investigate cyberattack behaviors and mitigation on power systems using DNP3. In this paper, we designed and implemented a cybersecurity testbed for a simulated photovoltaic (PV) maximum power point tracking (MPPT) charge controller. Our testbed uses an MPPT charge controller simulated on a Typhoon HIL602+ real-time simulator with a real DNP3 communication connection over TCP/IP, allowing for safe and efficient monitoring and manipulation of data traffic between the simulated hardware and supervisory control and data acquisition (SCADA) systems.

14 SOLAR ENERGY↗

DOE OSTI2021

Role of Equilibrium Fluctuations in Light-Induced Order

Engineering novel states of matter with light is at the forefront of materials research. An intensely studied direction is to realize broken-symmetry phases that are “hidden” under equilibrium conditions but can be unleashed by an ultrashort laser pulse. Despite a plethora of experimental discoveries, the nature of these orders and how they transiently appear remain unclear. To this end, we investigate a nonequilibrium charge density wave (CDW) in rare-earth tritellurides, which is suppressed in equilibrium but emerges after photoexcitation. Using a pump-pump-probe protocol implemented in ultrafast electron diffraction, we demonstrate that the light-induced CDW consists solely of order parameter fluctuations, which bear striking similarities to critical fluctuations in equilibrium despite differences in the length scale. By calculating the dynamics of CDW fluctuations in a nonperturbative model, we further show that the strength of the light-induced order is governed by the amplitude of equilibrium fluctuations. Overall, these findings highlight photoinduced fluctuations as an important ingredient for the emergence of transient orders out of equilibrium. Our results further suggest that materials with strong fluctuations in equilibrium are promising platforms to host hidden orders after laser excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗