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At least 793 records · Page 44

A Comparative Study of Physics‐Informed and Data‐Driven Neural Networks for Compound Flood Simulation at River‐Ocean Interfaces: A Case Study of Hurricane Irene

Simulating compound flooding (CF) at the river-ocean interface within large-scale Earth System Models (ESMs) presents significant challenges due to complex interactions between river discharge, storm surge, and tides. This study assesses the comparative advantages of physics-informed and data-driven machine learning (ML) approaches for enhancing local ESM performance. We systematically compare data-driven neural network models (i.e., CNNs, U-Net, Long Short-Term Memory (LSTM), Gated Recurrent Unit), and physics-informed neural network (PINN) models, including vanilla PINN and a finite-difference-based PINN (FD-PINN). Specifically, FD-PINN is introduced to enhance computational efficiency, accelerating vanilla PINNs by ∼6.5 times while improving accuracy. To enhance data-driven model training, a new data-generation approach is developed to sample historical fluvial and coastal flood events, which ensures a robust data set for extreme event prediction. The models are evaluated using a realistic one-dimensional river domain extracted from an ESM's river mesh and the Hurricane Irene event as an independent test case. Results show that FD-PINN achieves accurate predictions with significantly reduced computational costs relative to vanilla PINNs. Among data-driven models, the best overall performance is achieved by a CNN-LSTM hybrid, which balances accuracy and efficiency. While a fully connected CNN (CNN-FC) provides the best accuracy, it incurs high computational cost. Architectures lacking strong temporal modeling tend to underperform on unseen events. These findings highlight the importance of sequence-aware designs for robust generalization. This study reveals the trade-offs between physics-informed and data-driven models and proposes an adaptive hybrid framework for integrating ML into ESMs to enhance local flood simulations.

Earth Systems Modeling↗

ELM‐MOSART‐DOC: A Large‐Scale Riverine Dissolved Organic Carbon Model and Its Application Over the United States

Riverine dissolved organic carbon (DOC), primarily sourced from soil organic carbon (SOC), plays a crucial role in regional and global carbon cycles. However, the complexities of the underlying mechanisms and limited observations present significant challenges for predictive understanding of DOC at regional or larger scales. Recently, we developed a machine learning‐based (ML) map of DOC transformation rates, bridging the gap between SOC and DOC leaching flux and simplifying terrestrial DOC representation. Building on this advancement, we introduce ELM‐MOSART‐DOC, a DOC module integrated into the riverine component of the Energy Exascale Earth System Model (E3SM)—the Model for Scale Adaptive River Transport (MOSART). ELM‐MOSART‐DOC simulates DOC transport and transformation across both headwater streams and river networks, including those managed. Model validation demonstrates the ability of ELM‐MOSART‐DOC to accurately capture long‐term average DOC concentrations, with Kling‐Gupta Efficiency (KGE) scores of 0.58 and 0.76 at large and local stations, respectively. We further assess the impact of reservoirs through different simulation schemes, revealing that reservoirs significantly alter DOC fluxes by regulating streamflow patterns and promoting DOC mineralization. Model simulations indicate that reservoirs reduce total DOC flux from the Mississippi River into the ocean by 7.5%, with the long‐term average annual export decreasing from 3.34 to 3.14 teragrams (Tg) per year. ELM‐MOSART‐DOC integrates process‐based modeling with ML parameterization to enhance the predictive understanding of riverine biogeochemical processes. This approach reduces uncertainties in modeling regional and global carbon cycle ESMs and provides new insights into carbon cycling and its implications for global environmental change.

Li, Lingbo [Univ. of Houston, TX (United States); ↗

An Integrated Modeling Framework for Sediment Dynamics During Urban Flooding: Application to Hurricane Harvey in Houston

Floodwater can mobilize and redistribute large volumes of sediment from upland to downstream urban areas, threatening infrastructure, water quality, and ecosystem health. However, existing modeling approaches often fail to capture sediment dynamics in urban floodplains due to the lack of integration between upland hydrological processes and riverine sediment transport. This study presents the first integrated modeling framework that couples the Energy Exascale Earth System Model (E3SM) land component, which simulates runoff and hillslope erosion, with TELEMAC-GAIA, a two-dimensional hydrodynamic and sediment transport model. This framework enables the fully distributed, process-based simulation of high-resolution (as fine as 30 m) sediment dynamics from hillslopes to floodplains. Applied to a highly urbanized watershed in Houston during Hurricane Harvey, this framework reproduced observed water levels at 16 USGS gauges (median R 2 = 0.83 and KGE = 0.78), key sediment dynamics such as sediment transport and deposition processes, and reproduced spatial deposition patterns consistent with LiDAR-derived data. Based on the simulation, we estimate 8.0 million m 3 of event-scale sediment deposition, including 5.7 million m 3 trapped in the flood-control reservoirs and 2.3 million m 3 deposited along major channels and floodplains. Using a representative unit removal cost, this corresponds to an estimated dredging cost of $581 million for total deposition. These results provide a first-order, physically based quantification of Harvey-scale sediment impacts. This study provides a valuable tool for the holistic analysis of sediment dynamics triggered by extreme urban flooding, supporting flood-resilience planning. More broadly, it highlights the importance of integrating physically based hydrological processes for urban flooding and sediment research.

Hurricane Harvey↗

Significant Rural Contributions to Severe Coastal Urban Flooding Through Flow Connectivity

Coastal cities are increasingly threatened by hurricane-induced compound flooding. However, the relative contributions of rainfall-surge interactions and other flood drivers, such as runoff from surrounding rural and local impervious areas, in shaping urban flooding remain unclear. Here, we use a multi-scale Earth system modeling framework to disentangle the contributions of diverse flooding drivers. The results show that urban flooding is primarily affected by topographic factors (low elevation, flat slopes, and localized flow constrictions), rather than increased runoff from their impervious surfaces. Importantly, runoff from rural areas contributes more to severely flooded urban areas with inundation depth exceeding 1.7 m than local runoff. Although rainfall–surge interactions and sea-level rise exacerbate inundation along the coastline, over 90% of the compounding effects are absorbed by wetlands. By resolving flooding processes across scales and components, this study emphasizes the role of runoff from surrounding rural areas in shaping zones of severe urban flooding.

58 GEOSCIENCES↗

Short‐Term Hourly Weather Forecasting Using PredRNN With Image Preprocessing

Global weather forecast models are vital tools with numerous applications, including public safety, agriculture, and transportation. Recent advancements in artificial intelligence (AI) and deep learning (DL) have shown the potential to enhance weather forecasting accuracy and speed. In this study, we developed a short-term hourly weather forecast framework with a wavelet transform function for data preprocessing and a spatiotemporal DL model, PredRNN, for predicting five surface atmospheric variables, including wind speed and direction, mean sea level pressure (MSLP), temperature, and precipitation. The framework demonstrated promising results. It produces global forecasts at 0.25° (∼25 km) with a 1-day lead time RMSE of 1.8 m/s for wind components, 180 Pa for MSLP, and 1.8 K for temperature. Although our model does not surpass state-of-the-art AI weather forecast models across all metrics, it outperforms these models in precipitation forecasting and wind prediction at short lead times and achieves comparable accuracy for MSLP. Its native hourly forecasting capability, together with training on widely accessible GPU hardware, contributes meaningfully to the advancement of accessible DL weather forecasting methods. Our work highlights the importance of integrating temporal components and data transformation techniques to improve the predictability and accuracy of weather forecasts.

Tran, Hoang [Pacific Northwest National Laboratory↗

Spatial quantification of dynamic inter and intra particle crystallographic heterogeneities within lithium ion electrodes

The performance of lithium ion electrodes is hindered by unfavorable chemical heterogeneities that pre-exist or develop during operation. Time-resolved spatial descriptions are needed to understand the link between such heterogeneities and a cell's performance. Here, operando high-resolution X-ray diffraction-computed tomography is used to spatially and temporally quantify crystallographic heterogeneities within and between particles throughout both fresh and degraded Li x Mn 2 O 4 electrodes. This imaging technique facilitates identification of stoichiometric differences between particles and stoichiometric gradients and phase heterogeneities within particles. Through radial quantification of phase fractions, the response of distinct particles to lithiation is found to vary; most particles contain localized regions that transition to rock salt LiMnO 2 within the first cycle. Other particles contain monoclinic Li 2 MnO 3 near the surface and almost pure spinel LixMn2O4 near the core. Following 150 cycles, concentrations of LiMnO 2 and Li 2 MnO 3 significantly increase and widely vary between particles.

25 ENERGY STORAGE↗

Tin-graphene tubes as anodes for lithium-ion batteries with high volumetric and gravimetric energy densities

Limited by the size of microelectronics, as well as the space of electrical vehicles, there are tremendous demands for lithium-ion batteries with high volumetric energy densities. Current lithium-ion batteries, however, adopt graphite-based anodes with low tap density and gravimetric capacity, resulting in poor volumetric performance metric. Here, by encapsulating nanoparticles of metallic tin in mechanically robust graphene tubes, we show tin anodes with high volumetric and gravimetric capacities, high rate performance, and long cycling life. Pairing with a commercial cathode material LiNi0.6Mn0.2Co0.2O2, full cells exhibit a gravimetric and volumetric energy density of 590 W h Kg-1 and 1,252 W h L-1 , respectively, the latter of which doubles that of the cell based on graphite anodes. This work provides an effective route towards lithium-ion batteries with high energy density for a broad range of applications.

25 ENERGY STORAGE↗

3D microstructure design of lithium-ion battery electrodes assisted by X-ray nano-computed tomography and modelling

Driving range and fast charge capability of electric vehicles are heavily dependent on the 3D microstructure of lithium-ion batteries (LiBs) and substantial fundamental research is required to optimise electrode design for specific operating conditions. Here we have developed a full microstructure-resolved 3D model using a novel X-ray nano-computed tomography (CT) dual-scan superimposition technique that captures features of the carbon-binder domain. This elucidates how LiB performance is markedly affected by microstructural heterogeneities, particularly under high rate conditions. The elongated shape and wide size distribution of the active particles not only affect the lithium-ion transport but also lead to a heterogeneous current distribution and non-uniform lithiation between particles and along the through-thickness direction. Building on these insights, we propose and compare potential graded-microstructure designs for next-generation battery electrodes. To guide manufacturing of electrode architectures, in-situ X-ray CT is shown to reliably reveal the porosity and tortuosity changes with incremental calendering steps.

33 ADVANCED PROPULSION SYSTEMS↗

Optimized active layer morphology toward efficient and polymer batch insensitive organic solar cells

Abstract Morphology control in laboratory and industry setting remains as a major challenge for organic solar cells (OSCs) due to the difference in film-drying kinetics between spin coating and the printing process. A two-step sequential deposition method is developed to control the active layer morphology. A conjugated polymer that self-assembles into a well-defined fibril structure is used as the first layer, and then a non-fullerene acceptor is introduced into the fibril mesh as the second layer to form an optimal morphology. A benefit of the combined fibril network morphology and non-fullerene acceptor properties was that a high efficiency of 16.5% (certified as 16.1%) was achieved. The preformed fibril network layer and the sequentially deposited non-fullerene acceptor form a robust morphology that is insensitive to the polymer batches, solving a notorious issue in OSCs. Such progress demonstrates that the utilization of polymer fibril networks in a sequential deposition process is a promising approach towards the fabrication of high-efficiency OSCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct insights into the role of epoxy groups on cobalt sites for acidic H 2 O 2 production

Hydrogen peroxide produced by electrochemical oxygen reduction reaction provides a potentially cost effective and energy efficient alternative to the industrial anthraquinone process. In this study, we demonstrate that by modulating the oxygen functional groups near the atomically dispersed cobalt sites with proper electrochemical/chemical treatments, a highly active and selective oxygen reduction process for hydrogen peroxide production can be obtained in acidic electrolyte, showing a negligible amount of onset overpotential and nearly 100% selectivity within a wide range of applied potentials. Combined spectroscopic results reveal that the exceptionally enhanced performance of hydrogen peroxide generation originates from the presence of epoxy groups near the Co–N 4 centers, which has resulted in the modification of the electronic structure of the cobalt atoms. Computational modeling demonstrates these electronically modified cobalt atoms will enhance the hydrogen peroxide productivity during oxygen reduction reaction in acid, providing insights into the design of electroactive materials for effective peroxide production.<

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid-phase hetero epitaxial growth of α-phase formamidinium perovskite

Conventional epitaxy of semiconductor films requires a compatible single crystalline substrate and precisely controlled growth conditions, which limit the price competitiveness and versatility of the process. We demonstrate substrate-tolerant nano-heteroepitaxy (NHE) of high-quality formamidinium-lead-tri-iodide (FAPbI 3 ) perovskite films. The layered perovskite templates the solid-state phase conversion of FAPbI 3 from its hexagonal non-perovskite phase to the cubic perovskite polymorph, where the growth kinetics are controlled by a synergistic effect between strain and entropy. The slow heteroepitaxial crystal growth enlarged the perovskite crystals by 10-fold with a reduced defect density and strong preferred orientation. This NHE is readily applicable to various substrates used for devices. The proof-of-concept solar cell and light-emitting diode devices based on the NHE-FAPbI 3 showed efficiencies and stabilities superior to those of devices fabricated without NHE.

36 MATERIALS SCIENCE↗

In-plane uniaxial pressure-induced out-of-plane antiferromagnetic moment and critical fluctuations in BaFe 2 As 2

A small in-plane external uniaxial pressure has been widely used as an effective method to acquire single domain iron pnictide BaFe 2 As 2 , which exhibits twin-domains without uniaxial strain below the tetragonal-to-orthorhombic structural (nematic) transition temperature T s . Although it is generally assumed that such a pressure will not affect the intrinsic electronic/magnetic properties of the system, it is known to enhance the antiferromagnetic (AF) ordering temperature T N ( < T s ) and create in-plane resistivity anisotropy above T s . Here we use neutron polarization analysis to show that such a strain on BaFe 2 As 2 also induces a static or quasi-static out-of-plane ( c -axis) AF order and its associated critical spin fluctuations near T N / T s . Therefore, uniaxial pressure necessary to detwin single crystals of BaFe 2 As 2 actually rotates the easy axis of the collinear AF order near T N / T s , and such effects due to spin-orbit coupling must be taken into account to unveil the intrinsic electronic/magnetic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unraveling the influence of non-fullerene acceptor molecular packing on photovoltaic performance of organic solar cells

In non-fullerene organic solar cells, the long-range structure ordering induced by end-group π–π stacking of fused-ring non-fullerene acceptors is considered as the critical factor in realizing efficient charge transport and high power conversion efficiency. Here, we demonstrate that side-chain engineering of non-fullerene acceptors could drive the fused-ring backbone assembly from a π–π stacking mode to an intermixed packing mode, and to a non-stacking mode to refine its solid-state properties. Different from the above-mentioned understanding, we find that close atom contacts in a non-stacking mode can form efficient charge transport pathway through close side atom interactions. The intermixed solid-state packing motif in active layers could enable organic solar cells with superior efficiency and reduced non-radiative recombination loss compared with devices based on molecules with the classic end-group π–π stacking mode. Our observations open a new avenue in material design that endows better photovoltaic performance.

59 BASIC BIOLOGICAL SCIENCES↗

Depth-dependent valence stratification driven by oxygen redox in lithium-rich layered oxide

Abstract Lithium-rich nickel-manganese-cobalt (LirNMC) layered material is a promising cathode for lithium-ion batteries thanks to its large energy density enabled by coexisting cation and anion redox activities. It however suffers from a voltage decay upon cycling, urging for an in-depth understanding of the particle-level structure and chemical complexity. In this work, we investigate the Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 particles morphologically, compositionally, and chemically in three-dimensions. While the composition is generally uniform throughout the particle, the charging induces a strong depth dependency in transition metal valence. Such a valence stratification phenomenon is attributed to the nature of oxygen redox which is very likely mostly associated with Mn. The depth-dependent chemistry could be modulated by the particles’ core-multi-shell morphology, suggesting a structural-chemical interplay. These findings highlight the possibility of introducing a chemical gradient to address the oxygen-loss-induced voltage fade in LirNMC layered materials.

25 ENERGY STORAGE↗

Thermoelectric current in a graphene Cooper pair splitter

Generation of electric voltage in a conductor by applying a temperature gradient is a fundamental phenomenon called the Seebeck effect. This effect and its inverse is widely exploited in diverse applications ranging from thermoelectric power generators to temperature sensing. Recently, a possibility of thermoelectricity arising from the interplay of the non-local Cooper pair splitting and the elastic co-tunneling in the hybrid normal metal-superconductor-normal metal structures was predicted. Here, we report the observation of the non-local Seebeck effect in a graphene-based Cooper pair splitting device comprising two quantum dots connected to an aluminum superconductor and present a theoretical description of this phenomenon. The observed non-local Seebeck effect offers an efficient tool for producing entangled electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗