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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural dynamics of a thermally silent triiron( II ) spin crossover defect grid complex

The structural evolution of spin crossover (SCO) complexes during their spin transition at equilibrium and out-of-equilibrium conditions needs to be understood to enable their successful utilisation in displays, actuators and memory components. In this study, diffraction techniques were employed to study the structural changes accompanying the temperature increase and the light irradiation of a defect [2 × 2] triiron(II) metallogrid of the form [Fe II 3 L H 2 (HL H ) 2 ](BF 4 ) 4 ·4MeCN (FE3), L H = 3,5-bis{6-(2,2'-bipyridyl)}pyrazole. Although a multi-temperature crystallographic investigation on single crystals evidenced that the compound does not exhibit a thermal spin transition, the structural analysis of the defect grid suggests that the flexibility of the grid, provided by a metal-devoid vertex, leads to interesting characteristics that can be used for intermolecular cooperativity in related thermally responsive systems. Time-resolved photocrystallography results reveal that upon excitation with a ps laser pulse, the defect grid shows the first two steps of the out-of-equilibrium process, namely the photoinduced and elastic steps, occurring at the ps and ns time scales, respectively. Similar to a previously reported [2 × 2] tetrairon(II) metallogrid, FE3 exhibits a local distortion of the entire grid during the photoinduced step and a long-range distortion of the lattice during the elastic step. Although the lifetime of the pure photoinduced high spin (HS) state is longer in the tetranuclear grid than in the defect grid, suggesting that the global nuclearity plays a crucial role for the lifetime of the photoinduced species, the influence of the co-crystalising solvent on the lifetime of the photoinduced HS state remains unknown. This study sheds light on the out-of-equilibrium dynamics of a thermally silent defect triiron SCO metallogrid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Gross primary production (GPP) and red solar induced fluorescence (SIF) respond differently to light and seasonal environmental conditions in a subalpine conifer forest

The phenology of montane conifer forests is likely to shift in response to climate change and altered seasonal dynamics of light, temperature, and moisture. Solar-induced fluorescence (SIF) is expected to provide substantial improvement for mapping temporal changes in evergreen gross primary production (GPP) over greenness-based remote sensing indices. The utility of SIF to monitor seasonal changes in the phenology of conifer photosynthesis depends on the degree to which GPP and SIF respond in synchrony to key environmental drivers. However, to what extent SIF and GPP become decoupled by responding differently to the combined effects of light and other environmental conditions remains unknown. The goal of this study was to characterize the responses of GPP and SIFred to a suite of environmental drivers at the half-hour time scale and determine how these relationships change across seasons. We analyzed one year of tower-based SIFred and eddy covariance-derived GPP data from a conifer forest at Niwot Ridge, Colorado. We compared the light responses of GPP and SIFred across the year, finding that SIFred increased in response to light earlier in the year than did GPP. The light response of GPP had a positive temperature dependence in spring, and this dependency reversed in summer due to increased evaporative demand, while the light response of SIFred was less temperature dependent. Using artificial neural network ensemble analysis, we found that from spring to summer, SIFred did not exhibit a parallel response to the seasonally dynamic temperature and moisture controls on GPP. In summer SIFred was not correlated with canopy conductance, suggesting that SIF is less sensitive to stomatal control than GPP. Furthermore, our results suggest that, in conifers, photosystems begin to activate in spring prior to when water becomes available for photosynthesis, presenting a challenge for the use of SIF as a phenological indicator in conifer forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Processes controlling helium bubble dynamics at varying temperatures in simulated radioactive materials

Alpha-radiation damage is known to degrade materials exposed to harsh radiation environments via swelling and embrittlement by nano-scale helium bubbles. How these bubbles grow under varying temperature is essential to understanding and predicting material failure and optimization. Using in situ X-ray scattering, we probed ≈1012 bubbles before, during and after annealing at different temperatures in He-implanted aluminum to reveal a critical growth activation temperature that depends strongly on the helium implantation conditions. An analysis of the data aided by our molecular dynamics simulations identifies multiple temperature-dependent bubble growth mechanisms above and below the critical growth activation temperature. Moreover, the irreversible bubble growth that occurs after annealing for ≈4 h was evaluated using dislocation dynamics and found to negligibly affect the yield strength but may affect subsequent bubble growth at temperature. These in situ results provide valuable insight into bubble growth never observed before and reveal, for the first time, bubble shrinkage after cooling.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data

We explore the possibility for reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. In this work, scanning transmission electron microscopy (STEM) is used to observe the dynamic motion of Si atoms at the edge of monolayer graphene under continuous electron beam illumination. The resulting time-lapsed STEM images represent the snapshots of observed chemical states of the system. We use two approaches: potential of mean force calculation using a radial distribution function and a direct fitting of the graphene–Si interatomic pairwise potentials with force matching, to reconstruct the force fields in the materials. These studies lay the foundation for quantitative analysis of materials energetics from STEM data through the sampling of the metastable states in the chemical space of the system.

42 ENGINEERING↗
DOE OSTI2026

Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation

Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.

Molybdenum-99↗
DOE OSTI2025

Wall conditioning effects of boron powder injection in KSTAR with a tungsten divertor

Boron powder dropped into KSTAR plasmas decreased the radiated power, core electron density, and Z eff , indicating that the ablated and redeposited boron powder helped to condition the plasma-facing surfaces. Visible line emission of oxygen and tungsten were also reduced by 50% (80%) with boron injection into H-mode (L-mode) discharges that used the new KSTAR tungsten monoblock lower divertor. Dynamic particle balance analysis found a negligible difference in the inferred wall pumping rate during the steady portion of the discharges. It is inferred that the observed conditioning effects were principally caused by a reduction in intrinsic impurities as opposed to a reduction in wall recycling. These results are in qualitative agreement with low-Z injected powder experiments across many fusion devices, confirming the utility of low-Z powder injection as a real-time wall conditioning tool.

boron powder injection↗
DOE OSTI2023

Characterizing different motility-induced regimes in active matter with machine learning and noise

Here we examine motility-induced phase separation (MIPS) in two-dimensional run-and-tumble disk systems using both machine learning and noise fluctuation analysis. Our measures suggest that within the MIPS state there are several distinct regimes as a function of density and run time, so that systems with MIPS transitions exhibit an active fluid, an active crystal, and a critical regime. The different regimes can be detected by combining an order parameter extracted from principal component analysis with a cluster stability measurement. The principal component-derived order parameter is maximized in the critical regime, remains low in the active fluid, and has an intermediate value in the active crystal regime. We demonstrate that machine learning can better capture dynamical properties of the MIPS regimes compared to more standard structural measures such as the maximum cluster size. The different regimes can also be characterized via changes in the noise power of the fluctuations in the average speed. In the critical regime, the noise power passes through a maximum and has a broad spectrum with a 1/f 1.6 signature, similar to the noise observed near depinning transitions or for solids undergoing plastic deformation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Anisotropic X-Ray Scattering of Transiently Oriented Water

We study the structural dynamics of liquid water by time-resolved anisotropic x-ray scattering under the optical Kerr effect condition. In this way, we can separate the anisotropic scattering decay of 160 fs from the delayed temperature increase of ~ 0.1 K occurring at 1 ps and quantify transient changes in the O-O pair distribution function. Polarizable molecular dynamics simulations reproduce well the experiment, indicating transient alignment of molecules along the electric field, which shortens the nearest-neighbor distances. In addition, analysis of the simulated water local structure provides evidence that two hypothesized fluctuating water configurations exhibit different polarizability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Exploring the Effects of Piston Bowl Geometry and Injector Included Angle on Dual-Fuel and Single-Fuel RCCI

Abstract Reactivity control compression ignition (RCCI) is a low-temperature combustion technique that has been proposed to meet the current demand for high thermal efficiency and low engine-out emissions. However, its requirement of two separate fuel systems (i.e., a low-reactivity fuel system and a high-reactivity fuel system) has been one of its major challenges in the last decade. This leads to the single-fuel RCCI concept, where the secondary fuel (reformates of diesel) is generated from the primary fuel (diesel) through catalytic partial oxidation reformation. Following the in-depth analysis of the reformate fuel (reformates of diesel) and its benefit as the low-reactivity fuel with diesel, the effects of the start of injection (SOI) timing of diesel and the energy-based blend ratio were also studied in detail. In this study, the effects of piston profile and the injector included angles were experimentally examined using both conventional fuel pairs (gasoline—diesel and natural gas—diesel) and reformate RCCI. A validated computational fluid dynamics (CFD) model was also used for a better understanding of the experimental trends. Comparing a reentrant bowl piston with a shallow bowl piston at a constant compression ratio and SOI, the latter showed better thermal efficiency, regardless of the fuel combination, due to its 10% lower surface area for the heat transfer. Comparing the 150-degree included angle and 60-degree included angle on the shallow bowl piston, the latter showed better combustion efficiency, regardless of the fuel combination, due to its earlier combustion phasing (at constant SOI timing). The effect was particularly prominent on reformate RCCI because of its incredibly high diluent concentration, which retards the combustion further for the 150-deg injector. Later, using convergecfd, seven different injector included angles were studied at a constant SOI. With the change in injector included angle, the region of the cylinder targeted by the fuel spray varies significantly, and it was found to have a significant impact on the combustion efficiency and the engine-out emissions. As the injector included angle changed from 60-deg to 150-deg, the combustion efficiency increased by 15% and the CO, NOx, and HC emissions decreased by 96%, 70%, and 86%, respectively.

Engineering↗
DOE OSTI2022

Cyber-Physical Dynamic System (CPDS) Modeling for Frequency Regulation and AGC Services of Distributed Energy Resources

The substantial integration of renewable energy brings significant challenges to balance the system in real time because of the variability and intermittency of renewable power. For the reliable system operation, the frequency regulation service is used to stabilize the system frequency through automatically balancing the system generation and load. On one hand, with the substantially increasing deployment of renewable energy in electricity system, the requirement of frequency regulation (FR) services increases significantly. On the other hand, the current main resource of FR services, the controllable conventional generation, is continuously decreasing in the system generation mix. This means that in the future high renewable penetration power system, additional and alternative reliable FR services providers such as distributed energy storage (DES) resources should be explored. Although the capability of utility-scale energy storage to provide FR services has been demonstrated, the integrated control and dynamic modeling of distributed energy resource (DER) providing frequency regulation grid services has been rarely explored. There are several challenges to adopt DERs to provide reliable grid services as illustrated in FERC 755. First, the distributed installation of DES requires a comprehensive cyber-physical dynamic system (CPDS) modeling to fully consider the impacts of the communication latency variability on its real time FR provision capability. Unlike the conventional generators, there are two-layer communication between DERs and system operators which increase the communication delay. Second, unlike the conventional generators whose dynamic models have been comprehensively studied, the difference among individual DER components' power-dynamic characteristic brings challenges in the accurate dynamic AGC modeling of its power-frequency relationship. Third, the temporal dependent state of charge uncertainty of DERs challenges DERs' power and frequency regulation capacities scheduling in the look-ahead generation scheduling. Therefore, the aggregator should optimize the frequency regulation provision from individual DER in real time. To overcome these challenges, this project proposes a cyber-physical dynamic system (CPDS) model to handle the uncertainty of DERs two-layer communication latency and power dynamics. The variability of DERs' communication delay and dynamic constraints will be comprehensively modeled. The DERs' AGC model with communication delay is designed to validate DESs' frequency regulation services. Like current performance-based frequency regulation evaluation, the delivery of DERs' frequency regulation will be assessed through post-analysis of the actual AGC response with respect to the AGC control signal from system operators. Consequently, the reliability improvement with DERs providing reliable frequency regulation services can be evaluated from a comprehensive perspective considering all the dynamics of communication and power.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Modeling the Yaw Behavior of Tail Fins for Small Wind Turbines: November 22, 2021 - May 21, 2024

This report describes the aerodynamic modelling of the yaw behavior of tail fins for small wind turbines (SWTs). The analysis is based on unsteady slender body theory (USBT) and is formulated to be used with the proposed tail fin module to be added to OpenFAST. Linearized USBT, which has been applied in the past to SWT tail fins, is developed in three main ways. First, USBT is extended to high yaw angles and aspect ratios by modelling the associated nonlinear vortex dynamics and the chordwise load distribution respectively. Second, we consider the effect of time-varying wind speed. The extended theory is compared to recent unpublished measurements at the University of Perugia, Italy, for the yaw behavior of delta, elliptical, and rectangular tail fins without a rotor and nacelle. The fins were released from initial yaw angles of -40 degrees and -80 degrees ; the latter is of sufficient magnitude to show the importance of the nonlinear yaw dynamics. Further, the friction in the model tail fin bearings was measured and modelled. The constants in the aerodynamic models were taken from the literature but significant improvement in accuracy is achieved by using system identification techniques to optimize the values. This leads to the third main finding: extended USBT is accurate for all generic tail fin shapes that we considered and is, therefore, very suitable for inclusion in aeroelastic codes for SWTs. The final development is of a general nonlinear equation for yaw response that is simpler than the extended USBT and is also suitable for inclusion in OpenFAST. The two nonlinear models are used to highlight the geometric requirements for good tail fin design.

distributed wind↗
DOE OSTI2024

Complexity: from Turbulence to Accelerators to Poetry

Though it may seem intuitive at times, the term 'complexity' is multifaceted, often encompassing various interacting aspects and components that follow local rules. This interaction leads to non-linearity, randomness, collective dynamics, hierarchy, and emergence. The phenomenological complexity found in large accelerators has recently been addressed by the Snowmass’21 Future Colliders Implementation Task Force (ITF). In this presentation, we will provide a concise overview of the mathematical constructs employed to assess hierarchical complexity, summarize the key findings from the ITF analysis, and offer a few examples demonstrating how this approach can be applied to analyze certain literaryclassics.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Geometry-Driven Detection, Tracking and Visual Analysis of Viscous and Gravitational Fingers

Viscous and gravitational flow instabilities cause a displacement front to break up into finger-like fluids. The detection and evolutionary analysis of these fingering instabilities are critical in multiple scientific disciplines such as fluid mechanics and hydrogeology. However, previous detection methods of the viscous and gravitational fingers are based on density thresholding, which provides limited geometric information of the fingers. The geometric structures of fingers and their evolution are important yet little studied in the literature. In this work, we explore the geometric detection and evolution of the fingers in detail to elucidate the dynamics of the instability. Additionally, we propose a ridge voxel detection method to guide the extraction of finger cores from three-dimensional (3D) scalar fields. After skeletonizing finger cores into skeletons, we design a spanning tree based approach to capture how fingers branch spatially from the finger skeletons. Finally, we devise a novel geometric-glyph augmented tracking graph to study how the fingers and their branches grow, merge, and split over time. Feedback from earth scientists demonstrates the usefulness of our approach to performing spatio-temporal geometric analyses of fingers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Analysis of silica fouling on nonwetting surfaces

Ground water sources used as coolant fluids in a variety of thermal systems such as heat exchangers and power plant condensers contain silica particles that accrete on heat transfer surfaces over time leading to reduction in thermal performance, a problem that is particularly exacerbated with temperature. Nonwetting superhydrophobic, lubricant-infused, and a new class of solid-infused surfaces introduced in this work are candidates for fouling mitigation, by virtue of their water repellency, but little is known about fouling of silica on the surfaces, especially under dynamic flow conditions and as a function of temperature. This article presents, for the first time, a systematic study of dynamic flow fouling of silica on nonwetting surfaces vis-à-vis conventional copper surface over a temperature range 20–50°C. The mechanism of silica aggregate formation and its adherence to the different surfaces is elucidated by scanning electron microscope (SEM) imaging. Sigmoidal growth model is used to describe the time evolution of fouling thermal resistance and an Arrhenius model is presented for the temperature-dependent increase in the asymptotic fouling resistance on nonwetting and conventional surfaces alike. Lubricant-infused and solid-infused surfaces are shown to reduce fouling thermal resistance by up to 25% and 13%, respectively, compared to a conventional surface, whereas superhydrophobic surfaces lose their non-wettability under flow conditions, leading to an adverse increase in the fouling resistance by up to 13%. Considering the possible lubricant depletion in lubricant-infused surfaces over prolonged exposure to a flowing fluid, solid-infused surfaces present a robust alternative.

42 ENGINEERING↗
DOE OSTI2026

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗
DOE OSTI2020

SNS: A Solution-Based Nonlinear Subspace Method for Time-Dependent Model Order Reduction

Several reduced order models have been successfully developed for nonlinear dynamical systems. To achieve a considerable speed-up, a hyper-reduction step is needed to reduce the computational complexity due to nonlinear terms. Many hyper-reduction techniques require the construction of nonlinear term basis, which introduces a computationally expensive offline phase. A novel way of constructing nonlinear term basis within the hyper-reduction process is introduced. In contrast to the traditional hyper-reduction techniques where the collection of nonlinear term snapshots is required, the SNS method avoids collecting the nonlinear term snapshots. Instead, it uses the solution snapshots that are used for building a solution basis, which enables avoiding an extra data compression of nonlinear term snapshots. As a result, the SNS method provides a more efficient offline strategy than the traditional model order reduction techniques, such as the DEIM, GNAT, and ST-GNAT methods. The SNS method is theoretically justified by the conforming subspace condition and the subspace inclusion relation. It is useful for model order reduction of large-scale nonlinear dynamical problems to reduce the offline cost. It is especially useful for ST-GNAT that has shown promising results, such as a good accuracy with a considerable online speed-up for hyperbolic problems in a recent paper by Choi and Carlberg [SIAM J. Sci. Comput., 41 (2019), pp. A26--A58], because ST-GNAT involves an expensive offline cost related to collecting nonlinear term snapshots. Error analysis for the SNS method is presented. Numerical results support that the accuracy of the solution from the SNS method is comparable to the traditional methods and a considerable speed-up (i.e., a factor of two to a hundred) is achieved in the offline phase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Guidance for Monitoring Passive Groundwater Remedies Over Extended Time Scales

Passive remediation can be appropriate where natural processes and actions such as institutional controls mitigate exposure to contaminated groundwater, achieving remedial action objectives and protectiveness of human health and the environment. Monitored natural attenuation (MNA) is a prevalent passive remediation strategy supported by a regulatory framework and monitoring design guidance. However, long-term passive remedies are usually selected in combination with at least one active remedy, such as source removal, in situ treatment, or pump-and-treat, functioning as a complementary method for achieving remediation objectives and meeting the applicable statutory and regulatory requirements. However, MNA and existing monitoring guidance primarily target situations where the remedial action objectives are met within a few decades. When time scales for passive remediation extend to many decades (50 years or more), a corresponding change in monitoring strategy is needed to adapt to the extended time scale. This document provides guidance for implementing an extended-scale monitoring (ESM) approach appropriate for long-duration passive remediation. Extended-scale is defined in this document with respect to time (i.e., a long duration of remediation) and a large enough physical scale such that downstream receptors will not be impacted within the remediation timeframe. ESM applies to slow-moving groundwater contaminant plumes and emphasizes monitoring primarily for potential exposure pathways. For this approach, the primary monitoring objective is to demonstrate that the plume diminishes before reaching the receptor zone or point of compliance and/or a receptor does not receive concentrations above the compliance limit. While the overall objectives of protecting human health and the environment are the same as for plumes where remediation can occur over a shorter time period, the time scales between decisions are longer and the dynamics of plume evolution are slower. To this end, a scenario-based strategy is described for different plume and source conditions, defining a containment and receptor zones. The containment zone is the area where the risk of exposure to groundwater contamination can be mitigated (e.g., through institutional controls) during the remediation time period. The receptor zone is defined as the area where exposure to groundwater contamination cannot be mitigated and compliance concentration standards must be met. Within the containment zone, slow plume migration may occur, leading to concentrations that exceed compliance standards. However, where distance to the receptor zone is large relative to plume migration and attenuation rate, this approach can be protective of the receptor zone. Selection of a long-duration passive remedy needs to be based on sufficient understanding of contaminant sources, hydrogeology, and contaminant plumes. A strong technical basis, supported by predictive analysis, is recommended to substantiate that contamination is expected to stay within the containment zone during the active remediation and attainment phase of the remedy, and diminish to meet compliance standards within the extended timeframe prior to reaching the receptor zone (e.g., many decades or even centuries). The ESM approach is based on verification of plume behavior and not on detailed plume dynamics. Monitoring is conducted to confirm expected behavior with an emphasis on exposure pathways to verify that plumes remain contained in areas where the protectiveness objectives can be met. ESM should not be adopted if there is significant risk of the plume extending beyond the containment zone. Given the slow movement within the containment zone, less frequent sampling is required relative to approaches used for conventional-scale remediation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
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 ↗