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DOE OSTI2024

Closed‐Loop Recycling of Mixed Plastics of Polyester and CO 2 ‐Based Polycarbonate to a Single Monomer

Abstract Physical blending is an effective strategy for tailoring polymeric materials to specific application requirements. However, physically blended mixed plastics waste adds additional barriers in mechanical or chemical recycling. This difficulty arises from the intricate requirement for meticulous sorting and separation of the various polymers in the inherent incompatibility of mixed polymers during recycling. To overcome this impediment, this work furthers the emerging single‐monomer – multiple‐materials approach through the design of a bifunctional monomer that can not only orthogonally polymerize into two different types of polymers – specifically lactone‐based polyester and CO 2 ‐based polycarbonate – but the resultant polymers and their mixture can also be depolymerized back to the single, original monomer when facilitated by catalysis. Specifically, the lactone/epoxide hybrid bifunctional monomer (BiL O ) undergoes ring‐opening polymerization through the lactone manifold to produce polyester, PE(BiL O ), and is also applied to ring‐opening copolymerization with CO 2 , via the epoxide manifold, to yield polycarbonate, PC(BiL O ). Remarkably, a one‐pot recycling process of a BiL O ‐derived PE/PC blend back to the constituent monomer BiL O in >99 % selectivity was achieved with a superbase catalyst at 150 °C, thereby effectively obviating the requirement for sorting and separation typically required for recycling of mixed polymers.

Shi, Changxia↗

DOE OSTI2024

Closed‐Loop Recycling of Mixed Plastics of Polyester and CO 2 ‐Based Polycarbonate to a Single Monomer

Chemistry↗

DOE OSTI2024

Synergetic Dual‐Additive Electrolyte Enables Highly Stable Performance in Sodium Metal Batteries

Sodium (Na)-metal batteries (SMBs) are considered one of the most promising candidates for the large-scale energy storage market owing to their high theoretical capacity (1,166 mAh g -1 ) and the abundance of Na raw material. However, the limited stability of electrolytes still hindered the application of SMBs. Herein, sulfolane (Sul) and vinylene carbonate (VC) are identified as effective dual additives that can largely stabilize propylene carbonate (PC)-based electrolytes, prevent dendrite growth, and extend the cycle life of SMBs. The cycling stability of the Na/NaNi 0.68 Mn 0.22 Co 0.1 O 2 (NaNMC) cell with this dual-additive electrolyte is remarkably enhanced, with a capacity retention of 94% and a Coulombic efficiency (CE) of 99.9% over 600 cycles at a 5 C (750 mA g -1 ) rate. The superior cycling performance of the cells can be attributed to the homogenous, dense, and thin hybrid solid electrolyte interphase consisting of F- and S-containing species on the surface of both the Na metal anode and the NaNMC cathode by adding dual additives. Such unique interphases can effectively facilitate Na-ion transport kinetics and avoid electrolyte depletion during repeated cycling at a very high rate of 5 C. This electrolyte design is believed to result in further improvements in the performance of SMBs.

25 ENERGY STORAGE↗

DOE OSTI2026

Modeling and Experimental Demonstration of Flux Spreading in Light Trapping Planar-Cavity Solar Enclosed Particle Receivers

This study experimentally validates and numerically models the flux-spreading effect in a light-trapping planar-cavity solar receiver) for particle-based concentrating solar power systems. The receiver's shallow cavity with vertical planar walls redistributes concentrated solar flux, reducing peak intensity and achieving uniform heat flux. On-sun tests at National Renewable Energy Laboratory's High-Flux Solar Furnace under flux up to 1500 kW/m2 measured cavity wall temperatures, which were compared with Monte Carlo ray-tracing (SolTrace) and computational numerical simulations. Three angular absorptance models were evaluated: constant absorptance, a Pyromark-based directional model, and a Fresnel-based Cr2O3 model. The Fresnel-derived model showed the best agreement with experiments, achieving high correlation (PC > 0.85), structural similarity (SSIM > 0.98), and signal-to-noise ratios (PSNR > 40 dB), with temperature prediction errors of 1-11%. Results confirm that flux spreading mitigates local overheating and validate the integrated modeling approach, supporting the solar receiver scalability for high-efficiency, high-temperature concentrating solar power applications.

14 SOLAR ENERGY↗

DOE OSTI2024

Performance and economic viability assessment of a novel CO 2 adsorbent for manufacturing and integration with coal power plants

Here, this study assesses the performance and economic feasibility of a novel CO 2 adsorbent for post-combustion capture in DOE/NETL’s 650 MWnet SubC PC power plant (case B11B). Bench-scale tests showed an initial adsorption capacity of 16.3 wt%, which decreased to 12.1 wt% after 41 adsorption–desorption cycles due to induced particle aggregation by over-humidification. With a conservative adsorption capacity of 8.8 wt% and 695 adsorption–desorption cycles, an adsorbent replenishment rate of 10 tonnes/h is necessary to capture 90% of CO 2 . The breakeven sale price of the adsorbent produced at this rate is $\$$1,293/tonne, which is 40 to 80 times lower than prices for K 2 CO 3 adsorbents reported in the literature (e.g., K 2 CO 3 /TiO 2 , K 2 CO 3 /ZrO 2 ) while providing better capture performances. Sensitivity analysis reveals that increasing the plant production rate from 10 to 40 tonnes/h reduces the sale price by 8%. The study also compares the CO 2 capture cost to Cansolv, an integrated solvent-based technology. The novel adsorbent requires 2.4 GJ/tonne of CO 2 for regeneration, lower than Cansolv’s 2.7 GJ/tonne. With conservative performance estimates, the capture cost is $\$$54/tonne of CO 2 , slightly higher than Cansolv’s $\$$45/tonne. To achieve lower or comparable capture costs to Cansolv, the adsorbent should meet one of the following conditions at a commercial scale: minimum 950 cycles, 16 wt% capture capacity, 50% of the adsorbent recovery, or a reduced cost to $\$$646/tonne by upscaling the manufactury to 75 tonnes/h.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Exploring the potential and impact of single-crystal active materials on dry-processed electrodes for high-performance lithium-ion batteries

Roll-to-roll powder-to-film dry processing (DP) and single-crystal (SC) active materials (AMs) with many advantages are two hot topics of lithium-ion batteries (LIBs). However, DP of SC AMs for LIBs is rarely reported. Consequently, the impact of SC AMs on dry-processed LIBs is not well understood. Herein, for the first time, via a set of experimental and theoretical studies of the conventional polycrystalline-AM- and SC-AM-based DPed electrodes (DPEs), this work not only reports a high-performance dry SC-AM cathode for LIB manufacturing, but also establishes some fundamental understanding of SC-based dry-processed electrodes, including their morphology, structure, mechanical strength, electronic conductivity and LIB electrochemical behavior. Further, the results suggest that DP of SC AMs is promising, which can dramatically improve the electrochemical kinetics at electrode level and particle level. Specifically, for the rate capability and long-term cyclability in full cells, SC DPEs exhibit a discharge specific capacity of 152.1 mAh g -1 at 1C and a capacity retention rate of 79.9 % at C/3 over 500 cycles, which are superior to those of PC DPEs (135.6 mAh g -1 and 68.3 %) at the same conditions and are further confirmed by the simulation data from the theoretical modelling study. Therefore, this comprehensive work marks a significant milestone for DP strategy and SC AMs, enlightening future research and development of LIB manufacturing.

25 ENERGY STORAGE↗

DOE OSTI2025

Genesis of a novel high-rate composite manufacturing process using large-scale additive manufacturing – compression molding (AM-CM) system: Possibilities and limitations

Oak Ridge National Laboratory (ORNL) has developed a highly automated manufacturing process for thermoplastic composites that combines the benefits of Additive Manufacturing and Compression Molding (AM-CM) to produce high-performance functional composite structures at automotive production rates. Here, the AM-CM process creates highly precise preforms by additively placing extruded fiber-filled polymers (with controlled fiber orientations and multi-material configurations) in the desired mold location before undergoing a secondary compression molding process immediately before the preform cools down. Preforms can be in the form of short, long-chopped, or continuous fiber-filled thermoplastic polymers (e.g., CF/GF-filled ABS, PC, LM-PAEK, etc.). The AM-CM process combines the benefits of controlled fiber alignment, that is only achievable in AM-printed parts with the classical CM process, which eliminates porosity and good surface finish. A preform created using AM-CM can integrate various materials to enable additional architectural functionalities, including over-molding, selective stiffening, and the incorporation of electrically or thermally conductive channels. All these advantages come with a fast part production cycle time. The AM-CM process can manufacture multi-material, multi-functional parts in under 3 min, starting from raw material (pellets) to the final product. The novel AM-CM process offers superior microstructural control and enhanced multi-functionality previously unattainable with any other traditional high-rate thermoplastic composite manufacturing method. This work covers the manufacturing concept, system development, materials and applications of AM-CM process in detail.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2025

Ordinary and exotic mesons in the extended Linear Sigma Model

The extended Linear Sigma Model (eLSM) is a hadronic model based on the global symmetries of QCD and the corresponding explicit, anomalous, and spontaneous breaking patterns. In its basic three-flavor form, its mesonic part contains the dilaton/glueball as well as the nonets of pseudoscalar, scalar, vector, and axial–vector mesons, thus chiral symmetry is linearly realized. In the chiral limit and neglecting the chiral anomaly, only one term – within the dilaton potential – breaks dilatation invariance, and all terms are chirally symmetric. Spontaneous symmetry breaking is implemented by a generalization of the Mexican-hat potential, with explicit symmetry breaking responsible for its tilting. The overall mesonic phenomenology up to ~2 GeV is in agreement with the PDG compilation of masses and partial and total decay widths. The eLSM was enlarged in a straightforward way to include other conventional quark–antiquark nonets (pseudovector and orbitally excited vector mesons, tensor and axial-tensor mesons, radially excited (pseudo)scalar mesons, etc.), as well as two nonets of hybrid mesons, the lightest one with exotic quantum numbers J $\mathscr{PC}$ = 1 -+ not allowed for $\bar{q}q$ objects, such as the resonance π 1 (1600) and the recently discovered η 1 (1855) . In doing so, different types of chiral multiplets are introduced: heterochiral and homochiral multiplets, which differ in the way they transform under chiral transformations. Moreover, besides the scalar glueball that is present from the beginning as dilaton, other glueballs, the tensor, the pseudoscalar and the vector glueballs were coupled to the eLSM: the scalar resonance ƒ 0 (1710) turns out to be mostly gluonic, the tensor glueball couples strongly to vector mesons, and the pseudoscalar glueball couples sizably to $ππη'$ and can be assigned to X (2370) or X (2600). In all cases above, masses and decays can be analyzed allowing for a better understanding of both conventional and non-conventional mesons: whenever data are available, a comparison is performed and, when this is not the case, predictions of decay widths and decay ratios are outlined. The eLSM contains chiral partners on an equal footing and is therefore well suited for studies of chiral symmetry restoration at nonzero temperature and densities: this is done by coupling it to the Polyakov loop. Finally, the QCD phase diagram and the location of the critical endpoint were investigated within this framework.

Chiral symmetry↗

DOE OSTI2024

Experimental and Computational Evaluation of Lipidomic In-Source Fragmentation as a Result of Postionization with Matrix-Assisted Laser Desorption/Ionization

Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) can provide spatially resolved molecular information about a sample. Recently, a postionization approach (MALDI-2) has been commercially integrated with MALDI-MSI, allowing for bettered sensitivity and consequent improved spatial resolution. While advantages of MALDI-2 have previously been established, we demonstrate here statistically increased in-source fragmentation (ISF) results from postionization with a commercial instrument. Via lipid standard analyses, known MALDI ISF pathways (e.g., loss of trimethylamine) were statistically increased in MALDI-2 compared to MALDI-1 (65–172% increase in fragmentation). Gas phase molecular modeling with density functional theory estimated that the most-weighted virtual orbitals to excite within lipids involve ester and phosphate bonds. Protonated lipid excitation energies are furthermore red-shifted compared to those of other adduct types [e.g., 254 nm for protonated PC(16:0/18:1)] and approach the MALDI-2 laser energy (266 nm). Analysis of rat brain homogenate detected statistically more positive-ion mode peaks with MALDI-2 (1090) than that with MALDI-1 (719), where Kernel density estimations showed that the majority of this enhancement occurs with low m/z ions (i.e., m/z 75–500). Taken together with the lipid standard data, these observations may indicate ISF due to postionization. Finally, while artifact contributions from matrix blanks were also noted, both experimental and computational data sets suggest that the overall extent of ISF is statistically increased in MALDI-2 compared to MALDI-1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. Here, this review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Materials science↗

DOE OSTI2025

Universal Reversible Hydrogen Potential for Electrocatalytic Ammonia Splitting Reactions in Nonaqueous Solvents from Unified pH Measurements

In this work, we introduce a new approach of using differential potentiometric measurements in four nonaqueous solvents─MeCN, THF, DMF, and PC─to determine the universal pH abs H 2 O values aligned to the aqueous pH scale for dilute NH 4 + /NH 3 solutions. Knowledge of the pH abs H 2 O values allows simple determination of the reversible hydrogen potential in any given solvent relative to the aqueous standard hydrogen electrode (SHE) and, most importantly, ensures comparability across different solvents. As an independent method, Open Circuit Potenial measurements were carried out in the same solvents titrated with NH 4 + /NH 3 to obtain alternative values for the reversible hydrogen potential in these solvents. The close agreement of these two methods, as well as calculated potentials from literature values when available, substantiates the new, simpler, and more robust approach to determine the reversible hydrogen potential introduced here. We further use the reversible hydrogen potential values established here to report, for the first time, the overpotential for ammonia oxidation as a function of solvent, with a recently discovered ruthenium catalyst.

ammonia↗

DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗

DOE OSTI2025

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-Based MOFs

Porphyrin-based metal–organic frameworks (MOFs) offer a unique platform for building porous donor–acceptor networks that exhibit long-lived charge separation and transport upon incorporation of electron acceptor guest species. Here, in this work, porphyrin-based MOFs, PCN-222(H 2 ) and PCN-222(Zn), synthesized as nanoparticle suspensions, are successfully infiltrated with fullerene acceptor molecules, C 60 or PC 61 BM, in both polar and nonpolar solvent environments. The location and relative binding strength of these guest species are evaluated through a combination of N 2 physisorption measurements, photoluminescence quenching, and UV–vis absorption titration experiments. Semiempirical tight binding calculations are used to screen potential locations of the fullerene guest within the MOF pores, and hybrid density functional theory (DFT)-computed interaction energies confirm the energetically favorable positions. The fundamental photophysics of these donor–acceptor host–guest combinations are probed using ultrafast transient absorption spectroscopy. Sub-picosecond electron transfer involving initial exciplex population is observed, with slow charge recombination lifetimes on the order of τ ~1 ns for all systems in both dimethylformamide and 1,4-dioxane. Charge recombination occurs through population of fullerene and/or framework porphyrin triplet states depending on the porphyrin metalation status. The photophysics of the fullerene-loaded MOFs are discussed in the context of relevant porphyrin–fullerene donor–acceptor molecules to highlight the unique role of the framework environment in dictating photoinduced electron transfer and decay pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modifying the Optical Emission of Vanadyl Phthalocyanine via Molecular Self-Assembly on van der Waals Materials

Vanadyl phthalocyanine (VOPc) is a promising organic molecule for applications in quantum information because of its thermal stability, efficient processing, and potential as a spin qubit. The deposition of VOPc in different molecular orientations allows the properties to be customized for integration into various devices. However, such customization has yet to be fully leveraged to alter its intrinsic properties, particularly optical emission. Normally, VOPc films on dielectric substrates emit a broad photoluminescence peak in the near-infrared range, attributed to transitions in the Pc ring from its π orbital structure. Here, in this work, we demonstrate that the dominant optical transition of VOPc can be shifted by ∼250 meV through the controlled deposition of thin films on van der Waals material substrates. The weak interactions with van der Waals materials allow the molecules to uniquely self-assemble, resulting in modified optical behavior modulated by the molecular phase and thickness. This work connects the self-assembling properties of molecules to their altered electronic structures and the resulting optical emission.

anions↗

DOE OSTI2025

Catalytic Hydrogenation of a Ruthenium Carbonyl to Formyl Enabled by Metal–Ligand Cooperation

Metal formyl complexes are critical intermediates in the reduction of CO to valuable products such as methanol and higher alcohols/hydrocarbons, yet examples of formyl generation via the catalytic hydrogenation of transition metal carbonyl complexes under mild conditions are lacking. The catalytic hydrogenation of a ruthenium carbonyl complex with H 2 to produce a formyl complex is reported here. Two classes of hydrogenation catalysts were compared: bis(diphosphine)-ligated complexes that proceed via termolecular H 2 splitting with an external base and pincer-ligated complexes that proceed via an H 2 splitting mechanism involving metal–ligand cooperativity. The hydride transfer and H 2 splitting steps were evaluated for both classes of catalysts, revealing advantages for catalysts that utilize metal–ligand cooperativity and elucidating conditions to promote formyl generation. Only the pincer-ligated Ir and Ru complexes capable of reacting via pathways involving metal–ligand cooperativity were suitable for catalysis. Using 1–10 mol % of the catalysts (PNP)Ir(H) 2 and (HPNP)Ru(H) 2 (CO) (PNP = ( i Pr 2 PC 2 H 4 ) 2 N – ), which use metal–ligand cooperation to activate H 2 , up to 10 turnovers or up to 71% yield were achieved for the conversion of [Ru(bpy) 2 (CO) 2 ] 2+ (bpy = 2,2′-bipyridine) to the formyl complex [Ru(bpy) 2 (CO)(CHO)] + . The Lewis acid B(C 6 F 5 ) 3 was required as an additive to achieve high yields of the formyl complex using (HPNP)Ru(H) 2 (CO) as a catalyst. In conclusion, the catalytic route avoids the use of expensive stoichiometric reagents, such as borohydride, instead generating metal formyls that are key intermediates in CO reduction schemes with H 2 gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Base-Free Catalytic Transfer Hydrogenation of Alkyl Formates and Organic Esters at Mild Temperature

The pincer-ligated ruthenium complex ( iPr PN H P)Ru(CO)H 2 ( iPr PN H P = ( i Pr 2 PC 2 H 4 ) 2 NH) is an active catalyst for the transfer hydrogenation of alkyl formates (HCO 2 R) and organic esters (RCO 2 R′) to the corresponding alcohols under base-free reaction conditions at mild temperatures. Specifically, a range of alkyl formate esters were reduced to MeOH and the corresponding alcohols in high yields using ( iPr PN H P)Ru(CO)H 2 as the catalyst and isopropanol ( i PrOH) as the hydrogen donor at 30 °C. The first step in the process is the metal-catalyzed transesterification of the alkyl formate with i PrOH to generate isopropyl formate, which is then reduced. The use of i PrOH as the hydrogen donor is crucial. ( iPr PN H P)Ru(CO)H 2 can also catalyze the transfer hydrogenation of a broad range of organic esters, including cyclic, acyclic, heteroatom-substituted, and long-chain bio-derived esters, to the corresponding alcohols in good yields using ethanol (EtOH) as the hydrogen donor at 55 °C. Computational studies were used to elucidate the proposed pathway for alkyl formate reduction and the underlying reasons why i PrOH is the most effective hydrogen donor for alkyl formate reduction, while EtOH is optimal for organic ester reduction. Overall, this work describes a highly active catalyst for alkyl formate and organic ester transfer hydrogenation and provides mechanistic insight into the factors responsible for the strong catalytic performance. Finally, these findings will be valuable for designing catalysts for both transfer hydrogenation and related reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Membrane Composition Influences Expression Yield of Plant Cytochrome P450s in E. coli Lysate-Based Cell-Free Systems

Plant cytochrome P450 enzymes are central to natural product biosynthesis, but remain difficult to express in microbial hosts due to their transmembrane nature. Lysate-based, cell-free expression systems allow supplementation with artificial membranes to support the expression and translocation of transmembrane proteins. We developed a framework to systematically test liposomal membrane compositions to enhance the plant P450 expression yield. Adjustments to common phospholipid ratios or the addition of plant galactolipids had minimal impact on expression. In contrast, blended liposomes containing Egg PC, sterol-conjugated phospholipids, and PEGylated lipids produced concentration-dependent increases in expression. Expression of an Escherichia coli mechanosensitive channel and three plant P450s improved more than 2-fold, with some P450s showing up to 14-fold enhancement. Furthermore, these findings highlight membrane composition as a key determinant of the P450 expression yield in cell-free expression systems. While P450 activity was not measured, these findings provide a framework for future workflows toward achieving functional plant transmembrane enzymes for the bioproduction of natural products.

TXTL↗

DOE OSTI2025

A Scale‐Adaptive Urban Hydrologic Framework: Incorporating Network‐Level Storm Drainage Pipes Representation

Abstract Below‐ground urban stormwater networks (BUSNs) significantly influence urban flood dynamics, yet their representation at the watershed or larger scales remains challenging. We introduce a scalable urban hydrologic framework that centers on a novel network‐level BUSN representation, balancing the needs for physical basis, parameter parsimony, and computational efficiency. Our framework conceptualizes an urban watershed into four interacting zones: hillslopes (natural), storm‐sewersheds (urban), a sub‐network channel (tributaries), and a main channel. We develop an innovative Graph Theory‐based algorithm to derive network‐level BUSN parameters from publicly available datasets, enabling efficient, scalable parameterization. We demonstrate this framework's applicability at nine representative watersheds in the Houston metropolitan region, USA, with urban imperviousness ranging from 0% to 64% and drainage areas ranging from 24 to 302 . Our model achieves satisfying computational efficiency, completing hourly time step simulations for 18 years in less than 5 sec per watershed on a standard PC. Validation against observed daily streamflow confirms that the model can capture small‐to‐large flood peaks and seasonal and annual water balance over these watersheds. Comparisons with the National Water Model show better performance in predicting flood peaks and overall water balance, underscoring the promises of our new framework for urban hydrologic modeling at large scales. Furthermore, analysis reveals nonlinear relationships between BUSNs' designed capacities and flood reduction effects. Our approach bridges the gap between detailed hydraulic and large‐scale hydrologic models, providing a valuable tool for urban flood prediction and management across broader spatial and temporal scales.

54 ENVIRONMENTAL SCIENCES↗