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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 793 records · Page 44

Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 10 9 to 10 15 K/s, to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81% in classifying the MG states. Furthermore, these results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

36 MATERIALS SCIENCE↗

Native Top-Down Mass Spectrometry and Ion Mobility MS for Characterizing the Cobalt and Manganese Metal Binding of α-Synuclein Protein

Structural characterization of intrinsically disordered proteins (IDPs) has been a major challenge in the field of protein science due to limited capabilities to obtain full-length high-resolution structures. Native ESI-MS with top-down MS was utilized to obtain structural features of protein-ligand binding for the Parkinson’s disease-related protein, α-synuclein (αSyn), which is natively unstructured. Binding of heavy metals has been implicated in the accelerated formation of αSyn aggregation. Using high-resolution Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry, native top-down MS with various fragmentation methods, including electron capture dissociation (ECD), collisional activated dissociation (CAD), and multistage tandem MS (MS{sup 3}), deduced the binding sites of cobalt and manganese to the C-terminal region of the protein. Ion mobility MS (IM-MS) revealed a collapse toward compacted states of αSyn upon metal binding. The combination of native top-down MS and IM-MS provides structural information of protein-ligand interactions for intrinsically disordered proteins. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane

Molecular clustering and associated dynamic processes of lithium polysulfide species were unraveled using classical molecular dynamics and ab initio metadynamics calculations. The spectroscopic signatures of polysulfide clusters were analyzed using a multimodal analysis including experimental and computational nuclear magnetic resonance (NMR) and X-ray absorption spectroscopies. Lithium polysulfide solutes (Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 ) and their mixtures in a 1,3-dioxolane and 1,2-dimethoxyethane (DOL/DME) solvent undergo aggregation driven by intramolecular lithium–sulfur (Li–S) interactions, leading to distributions of cluster sizes, which could critically influence the functioning of lithium–sulfur batteries. Representative polysulfide clusters with systematic increases in molecular size were extracted from the classical molecular dynamics trajectories for subsequent structural and spectroscopic property calculations using density functional theory analysis. Structural analysis of these clusters reveals progressively decreasing solvent involvement in Li+ coordination varying from Li 2 S 4 to Li 2 S 8 , with more pronounced variation and changes in DME compared with those in DOL. These observations are reflected in the analysis of the experimental and theoretical 7 Li and 17 O NMR chemical shifts and pulsed field gradient-NMR diffusion measurements. A comparison of experimental and theoretical S K-edge X-ray absorption near edge spectra shows that relatively large lithium sulfide chain clusters are likely to occur in the DOL/DME-solvated lithium sulfide systems. Ab initio metadynamics simulations and NMR analysis indicate that Li + solvated by only the solvent can occur through Li + dissociation from sulfide chains. However, the occurrence of “sulfide-free” Li + is a minor mechanism compared with the dynamic aggregation and shuttling processes of polysulfide solvates in DOL/DME-based electrolytes of Li–S batteries. Overall, atomistic insights gained about clustering and lithium exchange dynamics will be critical for the predictive understanding of the polysulfide shuttling and nucleation process that dictates the Li–S battery performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of Microgravity on the Formation of Aerogels

This paper describes research to investigate fundamental aspects of the effects of microgravity on the formation of the microstructure of metal oxide alcogels and aerogels. We are studying the role of gravity on pore structure and gel uniformity in collaboration with Marshall Space Flight Center (MSFC) on gelling systems under microgravity conditions. While this project was just initiated in May 1998, related research performed earlier is described along with the plans and rationale for the current microgravity investigation to provide background and describe newly developing techniques that should be useful for the current gellation studies. The role of gravity in materials processing must be investigated through the study of well-mastered systems. Sol-gel processed materials are near-perfect candidates to determine the effect of gravity on the formation and growth of random clusters from hierarchies of aggregated units. The processes of hydrolysis, condensation, aggregation and gellation in the formation of alcogels are affected by gravity and therefore provide a rich system to study under microgravity conditions. Supercritical drying of the otherwise unstable wet alcogel preserves the alcogel structure produced during sol-gel processing as aerogel. Supercritically dried aerogel provides for the study of material microstructures without interference from the effects of surface tension, evaporation, and solvent flow. Aerogels are microstructured, low density open-pore solids. They have many unusual properties including: transparency, excellent thermal resistance, high surface area, very low refractive index, a dielectric constant approaching that of air, and extremely low sound velocity. Aerogels are synthesized using sol-gel processing followed by supercritical solvent extraction that leaves the original gel structure virtually intact. These studies will elucidate the effects of microgravity on the homogeneity of the microstructure and porosity of aerogel. The presence of poorly controlled microporosity in aerogel leads to material non-uniformity that gives rise to increased light scattering. Investigation of the effect of gravity driven solute flows within microclusters and their effect on condensation and agglomeration reactions will enable us to improve the preparation and properties of aerogel. Increased clarity of images viewed through aerogel and decreased scattering from the pores of aerogel will significantly improve the prospects for large-scale adoption of aerogel in such applications as transparent insulating windows, high performance thermal insulation, and Cherenkov detectors.

Hunt, A. J.↗

Structural Stability Study of Crystalline Silicotitanate Dispersed in Caustic Solutions for Extended Periods

The purpose of this study was to determine if pretreated engineered crystalline silicotitanate (CST) utilized in the Tank Cesium Closure Removal (TCCR) process would aggregate when contacted with sodium hydroxide (NaOH) or simulated tank waste solutions over an extended period. The aggregation of CST could be problematic for the TCCR process as it may lead to increased pressure drops across the columns, due to column plugging. Multiple prior studies have been completed on the agglomeration of CST stored in caustic simulants for prolonged periods showing evidence of clumping especially at elevated temperatures. For this study, pretreated CST was combined with various concentrations of sodium hydroxide and SRS simulant, in both glass and plastic storage containers, and monitored for an extended period. The samples were monitored for signs of agglomeration for a period of 8 months. After 7 months weak agglomeration was observed in the sample stored in SRS simulant, while no signs of clumping were observed in the samples stored in 2, 3, or 4 M NaOH. This is consistent with previous work where agglomeration of CST was not observed in simple salt solutions, only in simulants containing Al. In addition, the clumping observed for the sample stored in SRS simulant was not replicated in the duplicate sample stored in a plastic (as opposed to glass) vial, indicating leaching of Si from the glass may have contributed. It was also noted during the study that the solution above the CST stored in 4 M NaOH became opaque. The most likely cause of the opaque solution is the presence of micro-CST particles that may have been generated through sample handling, although this has not been confirmed by analysis.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Synthesis and characterization of polylactide-PAMAM “Janus-type” linear-dendritic hybrids

In this report, we introduce a facile and comprehensive synthetic methodology for the preparation of polyester-polyamidoamine (PAMAM) (i.e., polyester: polylactide [PLA] (hydrophobic) and polyamidoamine, PAMAM [hydrophilic]) polymers. A library of PLA-PAMAM linear dendritic block copolymers (LDBCs) in which both l and d, l polylactide were employed in mass ratios of 30:70, 50:50, 70:30, and 90:10 (PLA:PAMAM) were synthesized and analyzed. When placed in aqueous media, the immiscibility of the hydrophilic and hydrophobic segments leads to nanophase-segregation exhibited as the formation of aggregates (e.g., vesicles, worms, and/or micelles). By employing both stereochemical configurations of PLA, the differentiation in mass ratios of PLA-PAMAM aided in elucidating the structure–property relationships of the LDBC system and provided a means toward the control of nanoparticle morphology. Transmission electron microscopy and dynamic light scattering afford the size and shape of the nanoparticles with diameters ranging from 10.6 for low mass ratios to 122.4 nm for high mass ratios of PLA-PAMAM and positive zeta-potential values between +24 mV and +48.2 mV. Moreover, small-angle X-ray scattering (SAXS) studies were employed to obtain more detailed information on the morphological assemblies constructed via direct dissolution. Such insights provide a pathway toward nanomaterials with unique morphologies and tunable properties deemed relevant in the development of next generation biomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Orientation and Conformation of Proteins at the Air–Water Interface Determined from Integrative Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy

Understanding the assembly of proteins at the air-water interface (AWI) informs the formation of protein films, emulsion properties, and protein aggregation. Determination of protein conformation and orientation at an interface is difficult to resolve with a single experimental or simulation technique alone. To date, the interfacial structure of even one of the most widely studied proteins, lysozyme, at the AWI remains unresolved. Here in this study, molecular dynamics (MD) simulations are used to determine if the protein adopts a side-on, head-on, or axial orientation at the AWI with two different forcefields, GROMOS-53a6 + SPC/E and a99SB-disp + TIP4P-D. Vibrational sum frequency generation (SFG) spectroscopy experiments and spectral SFG calculations validate consistency between the structure determined from MD and experiments. Overall, we show with strong agreement that lysozyme adopts an axial conformation at pH 7. Further, we provide molecular-level insight as to how pH influences the binding domains of lysozyme resulting in side-on adsorption near the isoelectric point of the lysozyme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Taming the stability of Pd active phases through a compartmentalizing strategy toward nanostructured catalyst supports

The design and synthesis of robust sintering-resistant nanocatalysts for high-temperature oxidation reactions is ubiquitous in many industrial catalytic processes and still a big challenge in implementing nanostructured metal catalyst systems. Herein, we demonstrate a strategy for designing robust nanocatalysts through a sintering-resistant support via compartmentalization. Ultrafine palladium active phases can be highly dispersed and thermally stabilized by nanosheet-assembled γ-Al2O3 (NA-Al2O3) architectures. The NA-Al2O3 architectures with unique flowerlike morphologies not only efficiently suppress the lamellar aggregation and irreversible phase transformation of γ-Al2O3 nanosheets at elevated temperatures to avoid the sintering and encapsulation of metal phases, but also exhibit significant structural advantages for heterogeneous reactions, such as fast mass transport and easy access to active sites. This is a facile stabilization strategy that can be further extended to improve the thermal stability of other Al2O3-supported nanocatalysts for industrial catalytic applications, in particular for those involving high-temperature reactions.

36 MATERIALS SCIENCE↗

Crystal engineering of heterocyclic arylene(ethynylene) oligomers through programmed aromatic stacking

Conjugated oligomers and polymers consisting of aromatic heterocycles are examples of next-generation organic electronic materials. However, control and optimization of the self-assembly of these materials in the solid-state, which is a crucial parameter for high efficiency performance, remains an unsolved challenge in materials development. In this work, we provide valuable insight into aromatic stacking interactions between fluorinated arene rings (ArF) and heterocycles with different electronic character (Het), and elaborate on the prospect of using these interactions to control the solid-state configurations of three-ring phenyleneethynylene oligomers (PEs). Oligomers possessing heterocycles typically thought of as electron-rich (ER) show blue-shifted optical spectra in the solid-state, while those incorporating heterocycles typically thought of us electron deficient (ED) show red-shifted solid-state optical spectra. Crystal structures show ArF-Het stacking interactions between the fluorinated side-chains and ER units, which twist the backbone out of planarity and prevent chromophore aggregation. Further, the interactions are absent in ED oligomers, highlighting cofacial incompatibility between ArF rings and ED units. A combination of TD-DFT computations and novel heterocycle descriptors reinforce our assignment of the oligomers as ED or ER, while exhaustive conformer analysis shows ArF-Het stacking interactions are a significant contributor to compound stability. Overall, this work describes the importance of heterocycle electronics in conformational control in the solid state, understanding of which can be a valuable asset in the development of novel optoelectronic materials.

36 MATERIALS SCIENCE↗

The effect of low temperature on poly(3-methyl- N -vinylcaprolactam)- b -poly( N -vinylpyrrolidone) diblock copolymer nanovesicles assembled from all-aqueous media

Nanosized polymeric vesicles (polymersomes) self-assembled from double hydrophilic copolymers of poly(3-methyl-N-vinylcaprolactam) n -b-poly(N-vinylpyrrolidone) m (PMVC n -b-PVPON m ) using all aqueous media are a promising platform for biomedical applications, because of their superior stability over liposomes in vivo and high loading capacity. Herein, we explored the temperature-sensitive behavior of PMVC 58 -b-PVPON 65 vesicles using transmission electron microscopy (TEM), dynamic light scattering (DLS), atomic force microscopy (AFM), and small-angle neutron scattering (SANS) in response to lowering the solution temperature from 37 to 25, 20, 14 and 4 °C. The copolymer vesicles with an average size of 350 nm at 37 °C were assembled from the diblock copolymer dissolved in aqueous solution at 4 °C. We show that while the polymersome's size gradually decreases upon the temperature decrease from 37 to 4 °C, the average shell thickness increases from 17 nm to 25 nm, respectively. SANS study revealed that the PMVC 58 -b-PVPON 65 vesicle undergoes a gradual structure evolution from a dense-shell vesicle at 37–25 °C to a highly-hydrated shell vesicle at 20–14 °C to molecular chain aggregates at 4 °C. From SANS contrast matching study, this vesicle behavior is found to be driven by the gradual rehydration of PMVC block at 37–14 °C. The shell hydration at 20–14 °C also correlated with the 4.4-fold decrease in the relative fluorescence intensity from vesicle-encapsulated fluorescent dye, indicating ~80% of the dye release within 12 hours after the vesicle exposure to 14 °C. No significant (<5%) dye release was observed for the vesicle solutions at 37–20 °C, indicating excellent cargo retention inside the vesicles. Our study provides new fundamental insights on temperature-sensitive polymer vesicles and demonstrates that the copolymer assembly into polymersomes can be achieved by decreasing a copolymer aqueous solution temperature below 14 °C followed by solution exposure to ≥20 °C. This type of all-aqueous assembly, instead of nanoprecipitation from organic solvents or solvent exchange, can be highly desirable for encapsulating a wide range of biological molecules, including proteins, peptides, and nucleic acids, into stable polymer vesicles without a need for organic solvents for dissolution of the copolymers that are amphiphilic at physiologically relevant temperatures of 20–37 °C.

36 MATERIALS SCIENCE↗

Fleet Utilization

A key goal of NextGen Profiles' fleet utilization study was to conduct a comprehensive, strategic, and standardized assessment of the operational behavior and utilization patterns across EV and EVSE production-ready fleets. These data-driven insights were intended to inform current fleet management strategies and support future infrastructure planning, ensuring the effective adoption and adaptation of the growing EV fleet market. The study applied a series of metrics defined in NextGen Profiles to evaluate diverse fleet operations across various use cases, emphasizing trends in charging, routing, and other critical behaviors. The fleet utilization dataset includes these three sets of metrics from 17 EV fleets, each consisting of a wide range of vehicle types and operational categories, as well as two EVSE fleets. Data were collected from a variety of sources and reformatted into a unified structure before metric computation, ensuring consistency and comparability across all fleets. To protect confidentiality, all fleet metadata are anonymized, and the publicly released metric datasets are aggregated to an hourly cadence.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

First Report of Taenite in an Asteroidal Interplanetary Dust Particle: Flash-heating Simulates Nebular Dust Evolution

Metallic iron with a taenite structure rimmed by Fe3C carbide, kamacite with a magnetite rim, both approximately 200 nm in size, and les than 15 nm kamacite crystals embedded in equilibrated aggregates (or GEMS) were reported in IDPs. Here I report the first g-(Fe,Ni), taenite, in sulfide fragment -F6 particle with adhered patches of thermally modified aggregate IDP-like material belonging to cluster IDP L2011#21.

Rietmeijer, F. J. M.↗

Remarkable enhancement of La{sub (1-x)}Sm{sub x}CrO{sub 3} nanoperovskite properties: An influence of its doping concentrations

Highlights: • LSCO solid solutions have been synthesized using ball milling method for first time. • Highly polycrystalline single phase LSCO with tolerance factor 0.8 < T > 0.9. • Effective occupancy of dopants onto the respective lattice site is analyzed. • Exhibits dendritic morphology and aggregates with decreasing dopant concentrations. • Synthesized LSCO nanoperovskites exhibit room temperature antiferromagnetism. - Abstract: Rare earth orthochromites of type La{sub (1-x)}Sm{sub x}CrO{sub 3} ((LSCO) x = 0, 0.1, 0.3, 0.5) have been synthesized through solid state reaction. These polycrystalline samples exhibit orthorhombic crystal structure and its corresponding distortion depends on the dopant concentrations. With increasing dopant stoichiometry, the A-O bond length changes resulting in the augmentation of perovskite’s physical properties. The occupancy of relatively less ionic radii dopant influences the decrease in crystallite size, blue shift in emission spectrum and intensification of the phonon characteristic vibrations. The finer particles aggregate to form dendritic morphology and become distinct on Sm/La ratio increments as identified from electron micrographs and atomic force microscopy. Ambient temperature magnetization analysis reveals the enhancement of antiferromagnetic nature upon dopant increments.

36 MATERIALS SCIENCE↗

Off-spec fly ash-based lightweight aggregate properties and their influence on the fresh, mechanical, and hydration properties of lightweight concrete: A comparative study

An off-spec fly ash-based spherical lightweight aggregate (LWA), designated as Spherical Porous Reactive Aggregate (SPoRA), was manufactured through a lab pilot-scale production and its engineering properties, including specific gravity, dry rodded unit weight, water absorption, mechanical performance, and pore structure, were evaluated. Using SPoRA, lightweight concrete (LWC) samples were made and their fresh, mechanical, and hydration properties were assessed and compared with LWC samples made using two commercial LWA available in the US market. The results indicated that fine and coarse SPoRA had 72 h water absorption capacities of 16.4 % and 20.9 %, respectively, which were higher than that of the two commercial LWAs. Higher saturated surface dry specific gravity of SPoRA compared to commercial LWAs led to a higher fresh density for the corresponding LWC. Using X-ray computed tomography, large spherical type pores were observed in SPoRA similar to those in the commercial slate-based LWA. Additionally, the pore size distribution of SPoRA, characterized by a dynamic vapor sorption analyzer, indicated that more than 97 % of the pores had diameters greater than 50 nm. SPoRA’s average bulk crushing strength was 6.8 MPa which was smaller than commercial LWA and was potentially attributed to the differences in manufacturing processes. Nonetheless, SPoRA LWC with 28 days compressive strength of 29 MPa passed the ASTM C330 requirement and had a comparable strength with LWC prepared with the commercial LWAs indicating lesser importance for the LWA strength. SPoRA LWC had a flowability of 5 % compared to LWC prepared with commercial LWAs having flowability of 18 %. This observation was potentially related to the fluxing agent used in the SPoRA production. SPoRA had a 70 % degree of hydration at 12 days which was comparable with that of LWC prepared with commercial LWA.

36 MATERIALS SCIENCE↗

Resolving Configurational Disorder for Impurities in a Low-Entropy Phase

Hematite (α-Fe 2 O 3 ) exerts a strong control over the transport of minor but critical metals in the environment and is used in multiple industrial applications; the photocatalysis community has explored the properties of hematite nanoparticles over a wide range of transition metal dopants. Nonetheless, simplistic assumptions are used to rationalize the local coordination environment of impurities in hematite. Here, we use ab initio molecular dynamics (AIMD)-guided structural analysis to model the extended X-ray absorption fine structure (EXAFS) of Cu 2+ - and Zn 2+ -doped hematite nanoparticles. Specific defect–impurity associations were identified, and the local coordination environments of Cu and Zn both displayed considerable configurational disorder that, in aggregate, approached Jahn–Teller-like distortion for Cu but, in contrast, maintained hematite-like symmetry for Zn. This study highlights the role of defects in accommodating impurities in a nominally low-entropy phase and the limits to traditional shell-by-shell fitting of EXAFS for dopants/impurities in unprecedented bonding environments.

36 MATERIALS SCIENCE↗

Characterizing Current THD’s Dependency on Solar Irradiance and Supraharmonics Profiling for a Grid-Tied Photovoltaic Power Plant

The rapidly increasing distributed energy resources (DERs) in power systems are now getting interconnected to set community grid structures, where power quality will be a major concern. The grid-to-grid (G2G) bidirectional power transfer among the distribution microgrid will not be considered commercially feasible unless the upstream harmonics are under the limits. The aggregation of such harmonics, measured as total harmonic distortion (THD), is feared to be beyond tolerable limits with the progression of rooftop grid-tied PV-like installations. Hence, this THD needs to be characterized with DER generation end variables. In this work, the photovoltaic (PV) DERs’ dependency on environment variables such as irradiance was profiled in the context of generating and injecting harmonics into the grid. A mathematical model of a grid-tied three-phase PV DER was developed as part of this correlation characterization, matching the fundamental unit structure of a 1.4 MW solar canopy located on the Florida International University (FIU) Miami campus. To determine the qualitative association with produced THD patterns, the model was evaluated with various irradiance settings. A real-time digital simulation (RTDS) platform was used to verify it. Following this confirmation, sets of data from power quality meters at the point of common coupling and FIU field sensors were utilized to validate further the correlation model. The results showed that the grid current’s THD exhibited a high correlation with the irradiance profile and its variation over time. The early morning and late afternoon periods of the day, associated with a low irradiance, constantly had higher harmonics generated from the PV DER. The midday THD was rather rational with partial shadings, hence a geolocation-dependent factor. These findings were verified by an RTDS and validated by real field data. In quantifying the THD injected by a single DER at a high-frequency (2–150 kHz) supraharmonics (SH) level, a 3% peak increment in magnitude was observed from the high-fixed to the low-fixed irradiance profile. The correlation characteristics depicted that the hybrid microgrid suffered from a daytime-dependent harmonic insertion from the grid-tied DER. This is a global problem unless specific measures are taken to mitigate the harmonics. The electrically notorious higher-frequency SH was found to increase proportionally. The G2G power transfer can be limited because of the higher THD in the early morning and late afternoon, which will also worsen because the numbers of grid-tied PV DERs (i.e., rooftop solar and industrial solar) are likely to increase rapidly soon. The community grid structure can thus have a controlled harmonics filtration setup purposefully designed to address the findings of this work, which also fall within the scope of our future research.

14 SOLAR ENERGY↗

Controlled and Selective Photo-oxidation of Amyloid-β Fibrils by Oligomeric p-Phenylene Ethynylenes

Photodynamic therapy (PDT) has been explored as a therapeutic strategy to clear toxic amyloid aggregates involved in neurodegenerative disorders such as Alzheimer’s disease. A major limitation of PDT is off-target oxidation, which can be lethal for the surrounding cells. In this work, we have shown that a novel class of oligo-p-phenylene ethynylenes (OPEs) exhibit selective binding and fluorescence turn-on in the presence of prefibrillar and fibrillar aggregates of disease-relevant proteins such as amyloid-β (Aβ) and α-synuclein. Concomitant with fluorescence turn-on, OPE also photosensitizes singlet oxygen under illumination through the generation of a triplet state, pointing to the potential application of OPEs as photosensitizers in PDT. Herein, we investigated the photosensitizing activity of an anionic OPE for the photo-oxidation of Aβ fibrils and compared its efficacy to the well-known but nonselective photosensitizer methylene blue (MB). Our results show that, while MB photo-oxidized both monomeric and fibrillar conformers of Aβ40, OPE oxidized only Aβ40 fibrils, targeting two histidine residues on the fibril surface and a methionine residue located in the fibril core. Oxidized fibrils were shorter and more dispersed but retained the characteristic β-sheet rich fibrillar structure and the ability to seed further fibril growth. Importantly, the oxidized fibrils displayed low toxicity. We have thus discovered a class of novel theranostics for the simultaneous detection and oxidization of amyloid aggregates. Importantly, the selectivity of OPE’s photosensitizing activity overcomes the limitation of off-target oxidation of traditional photosensitizers and represents an advancement of PDT as a viable strategy to treat neurodegenerative disorders.

60 APPLIED LIFE SCIENCES↗