2026-05-14T04:11:04Z https://api.figshare.com/v2/oai

oai:figshare.com:article/32279807 2026-05-13T00:00:00Z category_4 category_8 category_12 category_14 category_16 category_21 category_39 category_64 category_873 portal_63 item_type_6 month_year_05_2026

Methoxy Photooxidation on Rutile TiO₂(110): The Role of Excess Electrons Xinlu Liu (8099363) Rulin Sun (11972791) Xiao Chen (260187) Tao Wang (12008) Li Che (5473772) Qing Guo (317746) Biochemistry Microbiology Cell Biology Molecular Biology Physiology Biotechnology Ecology Cancer Chemical Sciences not elsewhere classified trapping photogenerated holes sup >–</ sup several atomic layers play similar roles oxygen scavenging ), apparent rate parameter 3 </ sub 2 </ sub excess electrons significantly excess electrons originating 25 ml ch r )- tio excess electrons reduced r titanium dioxide programmed desorption photocatalytic reactions mediated reactions mediated methoxy initial ch 4 times Excess electrons are pivotal in titanium dioxide (TiO₂) photocatalysis. Understanding the role of excess electrons in photocatalytic reactions offers fundamental insights into the TiO₂ photocatalysis. Herein, we have investigated the role of excess electrons on rutile (R)-TiO₂(110) in the hole-mediated methoxy (CH₃O^–) photooxidation with the temperature-programmed desorption (TPD) method. By variation of the level of O₂ exposure, the concentration of excess electrons is tuned. As CH₃O^– coverage increases (the concentration of excess electrons decreases due to oxygen scavenging), the apparent rate parameter for CH₃O^– photooxidation almost scales linearly with initial CH₃O^– coverage, and the apparent rate parameter at 0.25 ML CH₃O^– coverage is about 4 times that on reduced R-TiO₂(110), indicating that CH₃O^– photooxidation is inhibited by excess electrons significantly. Furthermore, excess electrons originating from both surface and near-surface (not only several atomic layers) play similar roles in the hole-mediated reactions by trapping photogenerated holes. The results not only deepen our understanding of the photocatalytic reactions but also provide valuable insights into how excess electrons regulate photocatalytic reactions. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.jpclett.6c00667.s001 https://figshare.com/articles/journal_contribution/Methoxy_Photooxidation_on_Rutile_TiO_sub_2_sub_110_The_Role_of_Excess_Electrons/32279807 CC BY-NC 4.0

oai:figshare.com:article/32279804 2026-05-13T00:00:00Z category_1 category_7 category_14 category_734 category_873 category_915 portal_63 item_type_6 month_year_05_2026

Modulation of Electronic Properties in Monolayer–Bilayer Junctions of Transition-Metal Dichalcogenides: Combined First-Principles Calculation and Potential Energy Simulation Kuan-Lin Lee (14925888) Yiming Li (40290) Biophysics Medicine Molecular Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified undesired carrier localization simulation results reveal plane layer discontinuities local transport barrier large deviation ranging gain deeper insight future nanoelectronic devices electrostatic potential simulations effective transport barriers conventional vertical two change rapidly saturates carrier confinement region atomically thin nature 7 – 19 local electronic structure atomistic electronic structure induced band offsets effective junction gap unavoidable thickness nonuniformity pronounced thickness dependence plane thickness discontinuity plane thickness discontinuities material parameters extracted localized interface states intrinsic lateral heterojunctions band gap exhibits tunable electronic properties relevant transport behavior scale electronic modulation electronic properties relevant behavior forbidden gap band alignment material growth intrinsic heterojunction interface hybridization trilayers ). thicker layers quantum well promising candidates principles density principles calculation present first metal dichalcogenides important implications giving rise fundamentally modify functional theory findings establish combined first Transition-metal dichalcogenides (TMDs) have emerged as promising candidates for advanced nanoelectronic materials owing to their atomically thin nature and tunable electronic properties. However, unavoidable thickness nonuniformity during material growth can introduce in-plane layer discontinuities, which fundamentally modify the local electronic structure. In this work, we demonstrate that in-plane thickness discontinuities in TMDs can be regarded as intrinsic lateral heterojunctions, giving rise to localized interface states and effective transport barriers. By establishing a connection between atomistic electronic structure and device-relevant behavior, we present first-principles density-functional theory (DFT) analysis of in-plane monolayer–bilayer MoS₂, MoTe₂, WS₂, and WSe₂, combined with electrostatic potential simulations. The band gap exhibits a pronounced thickness dependence, with a large deviation ranging from 10.7–19.1% at the Heyd–Scuseria–Ernzerhof level when transitioning from monolayers to bilayers, while the change rapidly saturates for thicker layers (e.g., ∼5% from bilayers to trilayers). In contrast to conventional vertical two-dimensional (2D) heterostructures, the in-plane monolayer–bilayer junction introduces hybridized interface states within the forbidden gap. To gain deeper insight into this effect, we performed electrostatic potential simulations coupled with material parameters extracted from DFT calculations to evaluate the effective junction gap to characterize the local transport barrier. The simulation results reveal that the monolayer–bilayer heterojunctions form a type-I band alignment. Specifically, a monolayer–bilayer–monolayer configuration acts as a carrier confinement region, whereas a bilayer–monolayer–bilayer configuration behaves as a quantum well. Such thickness-induced band offsets and interface hybridization can introduce nonuniform electrostatic potentials and undesired carrier localization in device channels. These findings establish in-plane thickness discontinuity as an intrinsic heterojunction in TMDs and provide a quantitative framework linking atomic-scale electronic modulation to device-relevant transport behavior, with important implications for the design and variability of future nanoelectronic devices. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acsanm.6c00467.s001 https://figshare.com/articles/journal_contribution/Modulation_of_Electronic_Properties_in_Monolayer_Bilayer_Junctions_of_Transition-Metal_Dichalcogenides_Combined_First-Principles_Calculation_and_Potential_Energy_Simulation/32279804 CC BY-NC 4.0

oai:figshare.com:article/32278287 2026-05-13T00:00:00Z category_4 category_8 category_15 category_24 category_133 category_134 category_135 category_272 category_873 portal_63 item_type_6 month_year_05_2026

Photochemical Redox Buffering in Copper-Catalyzed Benzylic C–H Phosphatation Jianhua Cai (1413721) You Peng (1547845) Xinyue Huang (5595572) Qili Jiang (23397085) Li Huang (107408) Chunlan Song (4837431) Jiakun Li (1872118) Biochemistry Microbiology Neuroscience Evolutionary Biology Plant Biology Virology Computational Biology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified process reduces resting mechanistic analysis reveals relay reactions provide photochemical redox buffering copper charge transfer relay manifolds photochemical approach atom transfer unique method typically constrained subsequently activates powerful tool limiting amount bipyridine catalyst based oxidants Copper-catalyzed radical-relay reactions provide a powerful tool for selective C–H functionalization, yet their implementation with peroxide-based oxidants is typically constrained by the requirement for excess C–H substrate. Herein, we present a photochemical approach to circumvent this limitation with a Cu/bipyridine catalyst, enabling benzylic C–H phosphatation with a limiting amount of the C–H substrate. Mechanistic analysis reveals that blue-light irradiation facilitates phosphate-to-copper charge transfer. This process reduces resting-state Cu(II) to Cu(I), which subsequently activates the peroxide to form an alkoxyl radical for hydrogen-atom transfer. This “photochemical redox buffering” effect establishes a unique method to maintain catalytic Cu activity in radical-relay manifolds. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.orglett.6c01440.s001 https://figshare.com/articles/journal_contribution/Photochemical_Redox_Buffering_in_Copper-Catalyzed_Benzylic_C_H_Phosphatation/32278287 CC BY-NC 4.0

oai:figshare.com:article/32278284 2026-05-13T00:00:00Z category_1 category_4 category_7 category_13 category_14 category_19 category_61 category_133 category_272 category_734 category_873 portal_63 item_type_6 month_year_05_2026

Peering Through the Polymer: Tracking Small Molecules to Improve Polymer Development Callum Johnson (22702815) Chloe M. Shilling (23902731) Matthieu Starck (1469197) William D. G. Brittain (4662601) Clare S. Mahon (5808245) Juan A. Aguilar (1447408) Biophysics Biochemistry Medicine Genetics Molecular Biology Pharmacology Developmental Biology Plant Biology Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified tracking small molecules quantify monomer uptake identifying unwanted species first rationalize established ></ sub >< >< sub >< improving product development expose side reactions track polymer degradation broad polymer signal polymer signal optimizing reactions materials development broad applications polymer research wasted ), strip away simple processing key tool hidden beneath Nuclear Magnetic Resonance (NMR) is a key tool in polymer research. It can quantify monomer uptake, track polymer degradation, and expose side reactions, additives, and impurities. Yet, much of this information, important for materials development, is hidden beneath the broad polymer signal. Here, we show how to cut through this barrier. We first rationalize established but often misunderstood relaxation methods (CPMG, PROJECT, WASTED), then introduce <i>T</i>_<i>2</i><i>-filtered pure shift</i> and <i>DOSY</i> methods, and finally, demonstrate how simple processing can strip away the polymer signal in experiments such as COSY and HSQC. This toolkit will have broad applications in identifying unwanted species, optimizing reactions, and, in general, improving product development. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.macromol.5c03369.s001 https://figshare.com/articles/journal_contribution/Peering_Through_the_Polymer_Tracking_Small_Molecules_to_Improve_Polymer_Development/32278284 CC BY-NC 4.0

oai:figshare.com:article/32277094 2026-05-13T00:00:00Z category_4 category_7 category_12 category_13 category_39 category_122 category_272 category_873 portal_63 item_type_6 month_year_05_2026

Microplastic-Induced DRP1-BAX Interaction Contributes to Mitochondrial Apoptosis in Lung Epithelial Cells Xiaoqi Hu (311548) Xinyi Yuan (9455119) Xue Cao (587751) Jingran Su (23802912) Ping Zhang (86495) Yuting Guo (2223820) Fang Zhang (197215) Wenjun Ding (652489) Biochemistry Medicine Cell Biology Genetics Ecology Mental Health Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified prompting serious consideration probable adverse effects molecular docking analysis membrane potential collapse lung epithelial cells first molecular link respiratory chain impairment related respiratory pathogenesis dependent respiratory dysfunction induced pulmonary toxicity vitro experiments revealed pervasive environmental pollutants dependent mitochondrial fission drp1 directly interacts bax signaling axis bax interaction contributes pulmonary epithelial apoptosis kg polystyrene microplastics 2 promoted drp1 mps exposure induced induced drp1 respiratory risks mitochondrial apoptosis environmental particle coimmunoprecipitation revealed novel drp1 drp1 inhibition 2 μm 2 internalization bax oligomerization varying sizes toxic mechanisms results exhibited public health oxidative stress marine ecosystems findings establish facilitate oligomerization drinking water cytochrome c apoptotic protein 3 activation 14 days 10 mg As pervasive environmental pollutants, microplastics(MPs) have been identified in marine ecosystems, food, air, and drinking water, prompting serious consideration of their probable adverse effects on public health. Emerging evidence associates MPs with respiratory risks, yet their toxic mechanisms in lung tissue remain poorly elucidated. In this investigation, C57BL/6n mice were exposed to 10 mg/kg polystyrene microplastics (PS-MPs) with varying sizes (0.2 μm, 1 μm) individually or combined every 2 days for 14 days. The results exhibited that PS-MPs exposure induced the size-dependent respiratory dysfunction in mice, characterized by oxidative stress and pulmonary epithelial apoptosis. In vitro experiments revealed that PS0.2 internalization of MLE-12 cells triggered apoptosis via increasing BAX-mediated cytochrome C release and caspase-3 activation. Mechanistically, PS0.2 promoted DRP1-dependent mitochondrial fission, leading to membrane potential collapse and respiratory chain impairment. The administration of Mdivi-1/si-DRP1 inhibition of DRP1 effectively attenuated mitochondrial fragmentation and apoptosis. Additionally, molecular docking analysis and coimmunoprecipitation revealed that DRP1 directly interacts with BAX to facilitate oligomerization of this pro-apoptotic protein, promoting the release of cytochrome C. These findings establish a novel DRP1-BAX signaling axis in MPs-induced pulmonary toxicity and the first molecular link between PS-MP size and mitochondrial apoptosis via DRP1-BAX oligomerization into environmental particle-related respiratory pathogenesis. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/envhealth.5c00830.s001 https://figshare.com/articles/journal_contribution/Microplastic-Induced_DRP1-BAX_Interaction_Contributes_to_Mitochondrial_Apoptosis_in_Lung_Epithelial_Cells/32277094 CC BY-NC 4.0

oai:figshare.com:article/32275834 2026-05-13T00:00:00Z category_4 category_14 category_21 category_39 category_46 category_122 category_132 category_133 category_272 category_873 category_931 portal_63 item_type_6 month_year_05_2026

Practical Synthesis of Fluorinated Amino Acids: Process Optimization toward Improved Sustainability Liang Ge (541067) Marc Zaiser (23899918) Beate Koksch (1528171) Biochemistry Molecular Biology Biotechnology Ecology Immunology Mental Health Infectious Diseases Plant Biology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified sustainability improved protocol substantial solvent consumption streamline existing methodologies prolonged reaction times noncanonical amino acids including multistep manipulations fluorinated amino acids >)- amino acids protected fluorinated (< successfully prepared strategy provides scale access recent advances r </ practical route practical limitations powerful platforms operationally simple enabled gram chiral auxiliary broader application Chiral Ni(II) complexes have emerged as powerful platforms for the synthesis of noncanonical amino acids. Recent advances have enabled gram-scale access to structurally diverse fluorinated amino acids. Nevertheless, the process reported earlier still suffers from practical limitations, including multistep manipulations, prolonged reaction times, and substantial solvent consumption. In this work, we streamline existing methodologies by developing an operationally simple, time-efficient, and sustainability improved protocol. Using an (<i>R</i>)-glycine Schiff base Ni(II) complex as the chiral auxiliary, we successfully prepared a series of Fmoc-protected fluorinated (<i>R</i>)-amino acids for the first time. This strategy provides a practical route for accessing fluorinated numerous new building blocks and facilitates their broader application in peptide synthesis. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.oprd.6c00040.s001 https://figshare.com/articles/journal_contribution/Practical_Synthesis_of_Fluorinated_Amino_Acids_Process_Optimization_toward_Improved_Sustainability/32275834 CC BY-NC 4.0

oai:figshare.com:article/32275795 2026-05-13T00:00:00Z category_1 category_19 category_39 category_146 category_272 category_734 category_873 category_915 portal_63 item_type_6 month_year_05_2026

Tailored Synergistic Vibronic Progression and Charge Transfer in 1,2-BN-Heteroarenes for Efficient and Stable Narrowband Electroluminescence Han Zhang (110653) Chenfa Xiao (23899891) Baoxi Li (10668672) Yi-Hong Liu (1779544) Zhiming Wang (396513) Jinshi Li (6684395) Jingli Lou (20906597) Bingzhu Ma (23899894) Lu Liu (171341) Jiajie Zeng (5216279) Zujin Zhao (1457776) Jianwei Sun (263070) Ryan T. K. Kwok (7345682) Shao-Fei Ni (3756157) Jacky W. Y. Lam (7345685) Ben Zhong Tang (1272294) Biophysics Pharmacology Ecology Space Science Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified ultranarrow full widths tailor vibronic progression readily synthesized using integrates planar locking improving synthetic efficiency facilitate exciton dynamics expanding structural diversity exhibit peak emissions enhancing overall electroluminescence b >[ b stable narrowband electroluminescence le ), long systematic design strategy range ct states narrowband emitters based high el performance narrowband emitters ct ), range charge representative emitters “ hot unity photoluminescence unit extension standing challenges pot borylation peripheral rotation new class emitting diodes diverse structures directed one borenium species 80 %, 6 %, 482 nm 18 nm 1000 cd The development of organic narrowband emitters faces long-standing challenges in expanding structural diversity, improving synthetic efficiency, elucidating narrowband emission mechanisms, and enhancing overall electroluminescence (EL) performance. Herein, we report a new class of narrowband emitters based on 1,2-BN-heteroarenes, enabled by a systematic design strategy that integrates planar locking, peripheral rotation, and BN-unit extension to tailor vibronic progression in alignment with the principles governing narrowband emission. They are readily synthesized using a borenium species-promoted, amine-directed one-pot borylation in yields over 80%, and exhibit tunable emission colors arising from interplay among locally excited (LE), long-range charge-transfer (CT), and short-range CT states. Representative emitters <b>[B-N]</b>_<b>2</b> and <b>[B-N]</b>_<b>2</b><b>-DPA</b> exhibit peak emissions at 460 and 482 nm with ultranarrow full widths at half-maximums (FWHMs) of 16 and 18 nm, respectively, and near-unity photoluminescence (PL) quantum yields. Furthermore, by employing a “hot-exciton layer” design to facilitate exciton dynamics, the corresponding narrowband organic light-emitting diodes (OLEDs) deliver a high maximum external quantum efficiency (EQE) of 29.6%, an exceptionally low efficiency roll-off of 5.7% at 1000 cd m^–2, and superior operational stability compared with the control 1,4-BN-heteroarene. These findings offer new insights into the design of narrowband emitters with diverse structures and high EL performance. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/jacs.6c05118.s001 https://figshare.com/articles/journal_contribution/Tailored_Synergistic_Vibronic_Progression_and_Charge_Transfer_in_1_2-BN-Heteroarenes_for_Efficient_and_Stable_Narrowband_Electroluminescence/32275795 CC BY-NC 4.0

oai:figshare.com:article/32275759 2026-05-13T00:00:00Z category_1 category_4 category_7 category_15 category_21 category_873 portal_63 item_type_6 month_year_05_2026

Ultrahigh-Rate All-Solid-State Batteries with a Dendrite-Free LiAl Anode via Compositional and Structural Engineering Lei Zhu (16642) Ziqi Zhang (5738582) Dengxu Wu (16431683) Chang Xu (102022) Weitao He (14389917) Liquan Chen (1306761) Fan Wu (43375) Biophysics Biochemistry Medicine Neuroscience Biotechnology Chemical Sciences not elsewhere classified uniform al distribution sup >+</ sup 17 000 cycles 12 000 cycles symmetric cells achieve offer improved safety 9 </ sub 05 </ sub 34 mg cm 29 mg cm lithium dendrite growth cathodes exhibit high 5 ), lial 4 mah g 2 </ sub 1000 cycles safety limitations full cells surface li state batteries stable cycling stabilize interfaces outstanding longevity microstructural optimization ion batteries interfacial instability graphite anodes enhances li compositions tested characterization reveals capacity retention 800 h Conventional lithium-ion batteries with graphite anodes and flammable liquid electrolytes face energy density and safety limitations. All-solid-state batteries (ASSBs) offer improved safety but suffer from lithium dendrite growth and interfacial instability. Here, a LiAl solid solution anode is developed via melting isothermal processing and compaction. Among the compositions tested (LiAl-1:3, LiAl-1:4, and LiAl-1:5), LiAl-1:4 delivers optimal performance. Symmetric cells achieve a critical deposition current density of 1.35 mA cm^–2 and stable cycling for 800 h at 3 mA cm^–2. Full cells with LiNi_0.9Co_0.05Mn_0.05O₂ cathodes exhibit high-rate capability (110.4 mAh g^–1 at 30C) and outstanding longevity: 89.1% capacity retention after 1000 cycles at 1C (8.34 mg cm^–2), over 17 000 cycles at 20C, and 12 000 cycles at 100C (2.29 mg cm^–2). Characterization reveals that uniform Al distribution and a porous structure suppress dendrites and stabilize interfaces, while surface Li₂O enhances Li⁺ transport. This work establishes design principles for high-power ASSBs via stoichiometric and microstructural optimization. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acsenergylett.6c00968.s001 https://figshare.com/articles/journal_contribution/Ultrahigh-Rate_All-Solid-State_Batteries_with_a_Dendrite-Free_LiAl_Anode_via_Compositional_and_Structural_Engineering/32275759 CC BY-NC 4.0

oai:figshare.com:article/32275726 2026-05-13T00:00:00Z category_4 category_7 category_8 category_21 category_132 category_734 category_873 portal_63 item_type_6 month_year_05_2026

Supramolecular Architecture Modulated by Positional Isomerism: Synthesis, Structure, and Fluorescence Properties of Ionic Systems Containing 1,8-Naphthalimide Derivatives and Tetrahalometallate Anions B. M. Parveen Beebeejaun-Boodoo (22175554) Tatjana Kleine (9042494) Biochemistry Medicine Microbiology Biotechnology Infectious Diseases Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified hydrogen bonding pattern halido ligands affect supramolecular architecture modulated divalent metal halides 18 </ sub 13 </ sub ionic compounds reveals 2 </ sub one organic cation distorted tetrahalometallate anion 3 </ sub molecular formula 2 molecular formula ionic compounds organic compounds organic cation tetrahalometallate anion supramolecular assembly metal center picolinium cation n </ organic cations systematically investigated state fluorescence positional isomerism packing motif nitrogen atom naphthalimide derivatives naphthalimide (< inorganic frameworks fluorescence properties emission intensity electrostatic interactions coordination exists asymmetric unit Tetrahalometallate salts of organic compounds are a class of organic–inorganic hybrid materials formed through electrostatic interactions between the organic cations and inorganic frameworks. In this study, the structures of 13 new tetrahalometallate salts of <i>N</i>-(<i>n</i>-picolinium)-1,8-naphthalimide (<i>n</i> = 2, 3) and three <i>N</i>-(<i>n</i>-picolinium)-1,8-naphthalimide halide salts (<i>n</i> = 2, 3) are reported. The ionic compounds, formed from <i>N</i>-(<i>n</i>-picolinium)-1,8-naphthalimide (<i>n</i> = 2, 3) and divalent metal halides, contain two isolated organic cations and a distorted tetrahalometallate anion in the asymmetric unit, with molecular formula 2(C₁₈H₁₃N₂O₂)⁺[MX₄]^2–, where M = Zn, Co, and Cu and X = Cl and Br, while the reaction of <i>N</i>-(<i>n</i>-picolinium)-1,8-naphthalimide (<i>n</i> = 2, 3) with FeCl₃ yields a complex with one organic cation and a [FeCl₄]⁻ anion in the asymmetric unit, with molecular formula (C₁₈H₁₃N₂O₂)⁺[FeCl₄]⁻. The effect of changing the position of the nitrogen atom in the picolinium cation on the hydrogen bonding pattern, supramolecular assembly, and crystal-packing motif was systematically investigated. Solid-state fluorescence of these ionic compounds reveals that both the metal center and the halido ligands affect the emission intensity and wavelength of the complexes, although no coordination exists between the organic cation and the tetrahalometallate anion. A structure–property relationship is presented. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.cgd.6c00373.s001 https://figshare.com/articles/journal_contribution/Supramolecular_Architecture_Modulated_by_Positional_Isomerism_Synthesis_Structure_and_Fluorescence_Properties_of_Ionic_Systems_Containing_1_8-Naphthalimide_Derivatives_and_Tetrahalometallate_Anions/32275726 CC BY-NC 4.0

oai:figshare.com:article/32275696 2026-05-13T00:00:00Z category_12 category_61 category_915 portal_63 item_type_6 month_year_05_2026

Curvature-Based Quantification of Abrasion-Induced Shape Evolution in Stirred Crystallization Huitian Yu (23899798) Simon A. Schiele (23899801) Heiko Briesen (2821733) Cell Biology Developmental Biology Physical Sciences not elsewhere classified simultaneously smoothing edges induced shape evolution ct data obtained continuous weighting function particle surface using frequent particle collisions based shape descriptor descriptor captures abrasion based quantification size reduction roundness </ results show mechanical abrasion irregular morphologies idealized shapes experimental μ current descriptions crystal growth cooling crystallization abrasion fragments In stirred-cooling crystallization, frequent particle collisions during crystal growth are unavoidable and lead to mechanical abrasion. Abrasion reduces particle size while simultaneously smoothing edges and corners. Current descriptions of abrasion are expressed in terms of particle-size reduction or comparisons with idealized shapes, but neither can describe how crystal surfaces change locally during abrasion. To better describe surface changes during abrasion, we introduce a curvature-based shape descriptor <i>roundness</i> by aggregating local mean curvature over the particle surface using a continuous weighting function. The descriptor is benchmarked using simulated data and experimental μ-CT data obtained under elaborately designed stirred crystallization conditions. The results show that the descriptor captures abrasion-induced shape change even for irregular morphologies such as agglomerates and abrasion fragments. 2026-05-13T00:00:00Z Text Journal contribution 10.1021/acs.cgd.6c00432.s001 https://figshare.com/articles/journal_contribution/Curvature-Based_Quantification_of_Abrasion-Induced_Shape_Evolution_in_Stirred_Crystallization/32275696 CC BY-NC 4.0 eyJ2ZXJiIjogIkxpc3RSZWNvcmRzIiwgIm1ldGFkYXRhUHJlZml4IjogIm9haV9kYyIsICJvYWlfaGFuZGxlciI6IHRydWUsICJpbnN0aXR1dGlvbl9pZCI6IDYzLCAicGFnZSI6IDIsICJ4Q3Vyc29yIjogImV5SmhiR2NpT2lKSVV6VXhNaUo5Lklsc3hOemM0TnpJME1qTXdNREF3TENBek1qSTNOVFk1TmwwaS5vSjB4Y0MyRmszbG1aZDhSQU1yU01NWTU4bzV5TXltM2t5UERqVHBsQUxqTWpSQVQwa1dCWklqWk1kR2gtM3RXTG9PaGxVX0dyZGk1azFOblNMcXdLZyIsICJleHBpcmF0aW9uIjogIjIwMjYtMDUtMTQgMDU6MTE6MDQifQ==