Strong Interaction Research Articles

Electronic Interactions in Coulombic Associated Photoactive Macrocycles to Chemically Modified MoS2 Nanosheets.

Whilst functionalization of transition metal dichalcogenides (TMDs), and more specifically MoS2, has flourished the past decade, the accommodation of photoactive molecules on their lattice has unlocked the potentiality of this family of materials in a series of optoelectronic and energy related applications. The electronic communication between the chromophore and MoS2, in such systems, has been thoroughly studied, in cases where the grafting of the former on the latter is secured through covalent bonding. However, comparatively less attention has been drawn in cases where the chromophore is electrostatically anchored on MoS2, a means that potentially provides alternative ways of spatially accommodating the ligand on the TMD's extended environment, which directly affects the electronic communication between the two entities. In this work, we comparatively study the photophysical characteristics of three separate nanoensembles, where MoS2 is electrostatically hosting a Zn-phthalocyanine, a Zn-porphyrin, and a boron-dipyrromethene, that complementary cover a wide range of visible absorption, via UV-Vis and photoluminescence spectroscopy. The results highlight the strong interactions in the excited state across all chromophores, while the ground-state interactions vary from chromophore to chromophore, indicating a distinct energy exchange dependent on the specific nanoensemble.

Physiochemical performance of electrospun PLA-lignin and PVA-lignin

Abstract Polylactic acid (PLA) and polyvinyl alcohol (PVA) are promising biocompatible and biodegradable materials for biomedical uses, yet they have limitations. Similarly, lignin is a precursor for carbon fiber but requires plasticizers to be spun into fibers. This hampers their use in areas like carbon fiber production and tissue engineering, thus the reason for this study. Lignin was extracted from the plantain stem, and a lignin blend with PLA and PVA was made and electrospun into fibers. Thereafter, the physiochemical properties of the composite fibers were analyzed. The XRD spectra revealed increased crystallinity in PLA/Lignin fiber. When 0.75 wt.% of lignin was added to PVA, a new peak and peak shift were formed in the composite fiber, indicating strong interaction. The crystallinity of PVA/lignin decreased from 71.5 to 60.1% when 0.25 wt. % of lignin was added. DSC showed miscibility of polymers and improved melting temperatures from 155 to 228 °C, for PLA/lignin (0.5wt.%) fiber, but a reduction in melting temperatures of PVA, with higher lignin content (149–143 °C). FTIR showed notable functional groups, typical of PLA, PVA, and lignin, such as the OH group between 3800 and 3459 cm−1. The minor peak shift in PLA/lignin showed that the level of molecular interaction is less than that of PVA/lignin. PLA/lignin displayed better fiber morphology compared to PVA/lignin, where fibers became sheet-like with higher lignin content. The addition of lignin improved the tensile strength of PVA (0.7 to 2.7 MPa). Conversely, PLA/lignin’s tensile strength decreased, due to reduced load transfer efficiency. Overall, PVA/lignin and PLA/lignin composites exhibit potential as reinforcement materials for biopolymers and carbon fiber precursors, with PVA showing more promise for carbon fiber production due to robust polymer-lignin interaction.

Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism.

Molar conductivities are one of the fundamental transport properties of electrolytes that reflect the complex and dynamic interactions between ions and solvents comprehensively. The quantitative accuracy of experimental input-free simulations of molar conductivities is strongly influenced by the underlying interaction parameters employed in the model. When validated with experimental molar conductivities, the developed model could be used to reveal further atomistic level details about the solvation structures and correlated ion pair formation, providing in-depth knowledge about solution physical chemistry and shedding light on electrolyte-solvent system design rules. Divalent cations are more challenging to model than monovalent cations due to their higher charge densities and stronger interactions with the environment. Yet, they started attracting significant attention for next-generation energy storage purposes. In this work, we focus on two earth-abundant divalent cation electrolytes, Mg(TFSI)2 and Ca(TFSI)2 in a dimethylacetamide-tetrahydrofuran (DMA-THF) cosolvent system. We used quantum mechanical cluster models to optimize the force field parameters (including the pairwise nonbonded interaction parameters and atomic charges) to be applied in classical simulations. With the reliable force field model, we discussed the importance of including ion correlation explicitly in predicting the molar conductivities via the Onsager formalism and showed that the conventional Nernst-Einstein formula overestimates ionic mobilities due to its intrinsic independent and uncorrelated particle assumption. Further, we investigated the solvation structures and ion pair formations. We concluded that the suitability of the interaction potentials utilized in a classical model for particular systems needs to be assessed not solely by directly comparing the simulated molar conductivities with the measured ones but, more importantly, by using the correct formalism (Onsager) to deduce the simulated result from dynamics trajectories.

Electrospinning of Self-Assembling Oligopeptides into Nanofiber Mats: The Impact of Peptide Composition and End Groups.

Low-molecular-weight oligopeptides can be electrospun into nanofiber mats. However, the mechanism underlying their electrospinnability is not well-understood. In this study, we used solid-phase peptide synthesis to produce the oligopeptide FFKK, to which the aromatic end-capping groups naphthalene, pyrene, and tetraphenylporphyrin were attached. Nuclear magnetic resonance, circular dichroism, and electrospray ionization mass spectrometry were used to characterize the oligopeptide structures. We investigated the effect of end-caps and oligopeptide concentration on their self-assembly as well as on their electrospinnability in fluorinated solvents. All oligopeptides with aromatic end-caps were amenable to electrospinning. Attenuated total reflectance Fourier transform infrared spectroscopy and microrheology results support the hypothesis that at sufficiently high concentrations, the self-assembled structures interact strongly, which facilitates electrospinning. Moreover, the results from this fundamental study can be extended to nonpeptidic small molecules possessing strong intermolecular interactions.

Efficient Conversion of CO2 to Ethanol by Utilizing the Topological Surface States of Rare-Earth Cuprates.

The design of high-performance catalysts for the CO2 reduction reaction (CO2RR) remains a significant challenge in advancing CO2 conversion and storage technologies. In this study, we explored the novel application of topological materials for CO2RR, with a focus on the production of high-value C2+ products. Among 14 lanthanum cuprates, Pr2CuO4 was identified as a promising candidate due to its robust topological surface states (TSS) and potential selectivity for C2+ products. Electrocatalytic experiments demonstrated excellent and stable selectivity, achieving over 67% ethanol production with a current density of up to 220 mA cm-2. Detailed analysis revealed strong interactions between the C p orbital of key intermediates and the Cu dx2-y2 and dz2 orbitals, which are identified as the primary contributors to TSS. These interactions significantly enhanced charge transfer along the desired reaction pathway, indicating that the interplay between the orbitals of key intermediates and TSS-contributing orbitals could be pivotal for developing new paradigms in catalyst design by leveraging topological effects.

Enhancing the Thermal Stability of Organic Solar Cells by Locking Morphology with Ethyl Cellulose Additive

The morphology of active layer of the organic solar cells (OSCs) tends to transition toward its lowest energy conformation under thermal stress, significantly limiting the stability of OSCs. In this study, ethyl cellulose (EC) is utilized as an additive in the active layer of the typical PM6:Y6 and other systems. Due to the strong interaction between the hydroxyl groups of EC and the heteroatoms in the organic semiconductors, their bulk heterojunction nanomorphology is locked, thereby enhancing device thermal stability. Under thermal stress at 65 °C for 1,000 h, the PM6:Y6 device incorporating EC demonstrates excellent stability nearly without performance loss. Furthermore, compared to the control device, the device exhibits improved thermal stability under a range of more stringent aging conditions. Additionally, the EC additive shows broad applicability in various active layer systems, effectively enhancing their thermal stability. This work offers a promising approach for developing stable nanomorphology structures in OSCs.

Synthesis of novel magnesium ferrite Schiff base chitosan nanocomposite for efficient removal of pb(II) ions from aqueous media

In this study, a novel MgFe2O4-Schiff base-chitosan nanocomposite was synthesized using a straightforward crosslinking method. The synthesis involved integrating MgFe2O4 nanoparticles with modified chitosan through a Schiff base formed by the reaction between terephthalaldehyde and aminopyrazine. A comprehensive characterization was performed, including X-ray diffraction analysis, which verified the crystalline structure and the successful incorporation of MgFe2O nanoparticles into the chitosan-Schiff base matrix. Scanning electron microscopy revealed a distinct surface morphology, characterized by a rough, non-uniform alignment resulting from the strong interactions between the nanoparticles and the Schiff base-chitosan matrix. Additionally, energy-dispersive X-ray analysis verified the elemental composition of the nanocomposite, revealing distinct peaks corresponding to carbon, nitrogen, oxygen, magnesium, and iron. The nanocomposite exhibited outstanding performance as a nanoadsorbent for the efficient removal of Pb(II) ions from aqueous media through electrostatic attraction and complexation mechanisms, achieving a maximum adsorption capacity of 290.7 mg g-1. The adsorption process was determined to be spontaneous, endothermic, and chemically driven, aligning well with the Langmuir isotherm model and pseudo-second-order kinetics. The optimal conditions for maximum Pb(II) ions removal were determined to be a pH of 5.5, a contact time of 100 min, and a temperature of 328 K. Furthermore, the nanocomposite demonstrated excellent recyclability, retaining over 94.8% of its initial removal efficiency after five consecutive adsorption-desorption cycles. This study highlights the nanocomposite’s potential as an eco-friendly, cost-effective, and highly efficient material for practical applications in water treatment, addressing the urgent need for sustainable solutions to heavy metal contamination.

Development and Characterization of Silibinin-Loaded Nanoemulsions: A Promising Mucoadhesive Platform for Enhanced Mucosal Drug Delivery

Background: Silibinin (SLB), a flavonoid derived from milk thistle, exhibits promising therapeutic properties but faces significant clinical limitations due to poor solubility and bioavailability. Objectives: This study focuses on the development and characterization of SLB-loaded nanoemulsions designed for mucosal delivery. Methods: Nanoemulsions were prepared using the spontaneous emulsification method, guided by pseudoternary phase diagrams to determine selected component ratios. Comprehensive characterization included particle size, polydispersity index (PDI), zeta potential, encapsulation efficiency, rheological properties, and surface tension. Mucoadhesive properties were evaluated using quartz crystal microbalance with dissipation (QCM-D) to quantify interactions with mucin layers. Results: The combination of Capryol 90, Tween 80, and Transcutol in selected proportions yielded nanoemulsions with excellent stability and solubilization capacity, enhancing the solubility of silibinin by 625 times compared to its intrinsic solubility in water. The ternary phase diagram indicated that achieving nanoemulsions with particle sizes between 100 and 300 nm required higher concentrations of surfactants (60%), relative to oil (20%) and water (20%), with formulations predominantly composed of Smix (surfactant and cosurfactant mixture in a 1:1 ratio). Rheological analysis revealed Newtonian behavior, characterized by constant viscosity across varying shear rates and a linear torque response, ensuring ease of application and mechanical stability. QCM-D analysis confirmed strong mucoadhesive interactions, with significant frequency and dissipation shifts, indicative of prolonged retention and enhanced mucosal drug delivery. Furthermore, contact angle measurements showed a marked reduction in surface tension upon interaction with mucin, with the SLB-loaded nanoemulsion demonstrating superior wettability and strong mucoadhesive potential. Conclusions: These findings underscore the suitability of SLB-loaded nanoemulsions as a robust platform for effective mucosal drug delivery, addressing solubility and bioavailability challenges while enabling prolonged retention and controlled therapeutic release.

Microstructure, XRD characteristics and tribological behavior of SiC–graphite reinforced Cu-matrix hybrid composites

Abstract This study’s main goal is to investigate how the properties of pure copper are impacted by the addition of silicon carbide–graphite reinforcement. Here in this research a powder metallurgy procedure is used to make copper matrix composites with different amounts of silicon carbide–graphite reinforcement (2 %, 5 %, 8 %, and 10 %) by weight. The microstructure, phases present, wear analysis, and X-ray diffraction analysis were all thoroughly examined, while scanning electron microscopy was used for imaging the microstructure of materials. The absence of any intermediate phases between the reinforcing materials and the copper matrix, according to X-ray diffraction data, suggests a strong interfacial interaction between them. A microstructural analysis of the copper matrix indicated a consistent dispersion of silicon carbide–graphite. The amount of reinforcement employed was found to have an impact on the wear characteristics of these copper matrix composites. Notably, the softness of graphite caused the hardness to drop when it was added. The 5 % reinforcement composite material outperformed the other evaluated composite materials in terms of wear rate, which was calculated in term of specific wear rate by using a pin-on-disc testing machine. This implies that this specific composite could be useful for tribological applications.

In Silico Study, Synthesis, and In Vitro Evaluation of Acetylcholinesterase and Butyrylcholinesterase Inhibitory Activity of Novel N-Thiazole Substituted Acetamide Coumarin Derivatives.

In this study, a structurally directed pharmacophore hybridization technique is used to combine the two essential structural scaffolds coumarin and thiazoles in search of a new class of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitor for Alzheimer's disease (AD). A library of 120 compounds was designed in two series 5a(1-15), 5b(16-30), 5c(31-45), 5d(46-60), and 6a(61-75), 6b(76-90), 6c(91-105), 6d(106-120) using various substituted phenol, β-ketoesters, and thiazole derivatives. Eleven compounds were identified as potential hybrids using molecular property filter analysis and molecular docking studies, and they comprise N-substituted thiazole coumarin derivatives. The docking results indicated that compounds 5b16 and 5c35 exhibited strong binding interactions with GLY116, GLY117, TYR332, and HIS438 (ranging from -27.42 to -24.18kcal/mol) and GLY119, ASP72, and PHE288 (ranging from -32.21 to -25.92kcal/mol) when tested against AChE (1EVE) and BuChE (1P0I) inhibitors. These compounds were synthesized via conventional methods and characterized by different spectroscopic methods. In vitro anti-cholinesterase activity results indicated that two compounds, for example, 5b16 and 5c35 showed potent to moderate activity against AChE and BuChE with IC50 (2.00 ± 0.09-29.63 ± 0.48) µM and (34.93 ± 0.62-17.92 ± 0.42) µM, respectively. Our study demonstrated the development of a novel class of hybrid coumarin thiazole derivatives as AChE and BuChE inhibitors, and these compounds could be utilized against ADs.

Immune microenvironment spatial landscapes of tertiary lymphoid structures in gastric cancer

BackgroundTertiary lymphoid structures (TLS) correlate with tumour prognosis and immunotherapy responses in gastric cancer (GC) studies. However, understanding the complex and diverse immune microenvironment within TLS requires comprehensive analysis.MethodsWe examined the prognostic impact of TLS within the tumour core (TC) of 59 GC patients undergoing immunotherapy. Multispectral fluorescence imaging was employed to evaluate variations in immune cell infiltration across different TLS sites among 110 GC patients, by quantifying immune cell density and spatial characteristics. We also generated a single-cell transcriptomic atlas of TLS-positive (n = 4) and TLS-negative (n = 8) microenvironments and performed spatial transcriptomics (ST) analysis on two samples.ResultsTLS presence in the TC significantly correlated with improved immune-related overall survival (P = 0.049). CD8+LAG-3−PD-1+TIM-3−, CD4+PD-L1+, and CD4+FoxP3− T cell densities were significantly higher in the TLS within TC compared to tumour and stromal regions. Immune cells within TLS exhibited closer intercellular proximity than those outside TLS. Five key density and spatial characteristics of immune cells within TLS in the TC were selected to develop the Density and Spatial Score risk model. Single-cell RNA sequencing revealed strong intercellular interactions in the presence of TLS within the microenvironment. However, TLS-absent environment facilitated tumour cell interactions with immune cells through MIF- and galectin-dependent pathways, recruiting immunosuppressive cells. ST analysis confirmed that T and B cells co-localise within TLS, enhancing immune response activation compared to cancer nests and exerting a strong anti-tumour effect.ConclusionsTLS presence facilitates frequent cell-to-cell communication, forming an active immune microenvironment, highlighting the prognostic value of TLS.

Interaction of Squalamine with Lipid Membranes.

Squalamine is an aminosterol from dogfish shark which has drawn attention, besides its antimicrobial activity, as a drug candidate in the treatment of Parkinson's disease due to its ability to prevent binding of α-synuclein to lipid membranes. To get insight into the mode of action of this steroid, we studied the influence of squalamine on lipid bilayers and whether it could inhibit the binding of a model peptide. Solid-state 19F NMR of labeled [KIGAKI]3 indicated that, indeed, this peptide no longer binds as a flexible chain to the bilayer in the presence of squalamine. When the cationic squalamine was added to lipid vesicles containing phosphatidylglycerol lipids, the aminosterol was found in differential scanning calorimetry and solid-state 31P NMR experiments to lower the gel-to-fluid phase transition and cause the phase separation of domains enriched in anionic lipids. Squalamine had only a little influence on 2H NMR relaxation and on the order parameters of the chains. These findings indicate that the aminosterol does not affect the molecular mobility of the hydrophobic core of the bilayer; hence, it does not insert into the membrane, nor causes thinning as found for molecules inserting in the headgroup region. On the other hand, squalamine was found to interact with lipid headgroups through electrostatic interactions, as seen by solid-state 2H NMR on headgroup-labeled lipids. Furthermore, 31P NMR showed that squalamine shifted the lamellar-to-hexagonal phase transition of phosphatidylethanolamine lipids to higher temperatures, indicating a preference for positively curved membranes. Altogether, our experiments indicate a strong interaction of the cationic squalamine with lipid headgroups, in particular with anionic lipids. This affinity for membranes is strong enough to efficiently displace cationic polypeptides, confirming the proposed action mechanism in Parkinson treatment. Notably, supported by 1H-1H NOESY experiments, it was found that squalamine does not insert into the bilayer, but rather acts as facial amphiphile binding to the membrane surface. The binding to membranes may be envisaged in the form of oligomeric or micellar assemblies, which can disrupt the membrane at high concentrations, thereby explaining the antimicrobial and antifungal activities of squalamine.

A Long-Life Zinc-Bromine Single-Flow Battery Utilizing Trimethylsulfoxonium Bromide as Complexing Agent.

Aqueous zinc-bromine single-flow batteries (ZBSFBs) are highly promising for distributed energy storage systems due to their safety, low cost, and relatively high energy density. However, the limited operational lifespan of ZBSFBs poses a significant barrier to their large-scale commercial viability. Here, trimethylsulfoxonium bromide (TMSO), a nonquaternary ammonium salt, is introduced as a bromine complexing agent to extend the cycle life of ZBSFBs by reducing the imbalance of active substances. Benefiting from the strong interaction between TMSO and H2O, the hydrogen evolution reaction is notably suppressed compared with the traditional N-ethyl-N-methyl-pyrrolidinium bromide (MEP) complexing agent, resulting in reduced bromine accumulation at the cathode. The resultant solid polybromide-TMSO complex, featuring rapid electrochemical redox reaction of Br2/Br-, further contributes to reduce the residual bromine. Consequently, the ZBSFB with TMSO demonstrates a longer lifespan of 1500 cycles with a higher average energy efficiency (EE) of ≈81.6% than that with MEP (less than 300 cycles with an average EE of ≈80.2%). This research explores a sulfonium complexing agent and provides a feasible strategy to effectively extend the cycle life of ZBSFBs.

MXene-Assisted NiFe sulfides for high-performance anion exchange membrane seawater electrolysis

Anion exchange membrane seawater electrolysis is vital for future large-scale green hydrogen production, however enduring a huge challenge that lacks high-stable oxygen evolution reaction electrocatalysts. Herein, we report a robust OER electrocatalyst for AEMSE by integrating MXene (Ti3C2) with NiFe sulfides ((Ni,Fe)S2@Ti3C2). The strong interaction between (Ni,Fe)S2 and Ti3C2 induces electron distribution to trigger lattice oxygen mechanism, improving the intrinsic activity, and particularly prohibits the dissolution of Fe species during OER process via the Ti-O-Fe bonding effectively, achieving notable stability. Furthermore, the good retention of sulfates and the abundant groups of Ti3C2 provide effective Cl- resistance. Accordingly, (Ni,Fe)S2@Ti3C2 achieves high OER activity (1.598 V@2 A cm-2) and long-term durability (1000 h) in seawater system. Furthermore, AEMSE with industrial current density (0.5 A cm-2) and durability (500 h) is achieved by (Ni,Fe)S2@Ti3C2 anode and Raney Ni cathode with electrolysis efficiency of 70% and energy consumption of 48.4 kWh kg-1 H2.

Discovery of novel skeletons of aphid repellents based on the key fragment of nepetalactone and plant volatiles.

Aphids are significant agricultural pests, causing extensive crop damage and transmitting plant viruses. Conventional insecticide-based pest control faces challenges such as human and environmental toxicity and resistance. As alternative solutions, pheromone-based repellents have emerged as a promising approach. However, the instability of key compounds like (E)-β-Farnesene (EBF) has limited their effectiveness in field applications. To address these limitations, this study focuses on developing novel aphid repellent compounds based on plant volatiles and nepetalactone key fragments. In this study, a series of derivatives were designed and synthesized from the lead compound (±)I by incorporating plant volatiles, leading to the discovery of two novel compounds with new skeletons, IV-13 and IV-4. Through further modifications of the ring size and the alkyl substitutions, two optimized structures, compounds IV-30 and IV-36, were identified, demonstrating promising aphid repellent activities. Bioassays indicated that IV-30 (RV = 85.2%) and IV-36 (RV = 70.3%) exhibited significantly enhanced repellent properties compared to their precursor compounds. Molecular docking studies revealed strong binding interactions of these compounds with aphid odorant-binding protein 3(OBP3), providing further evidence of their improved biological efficacy. The introduction of novel structures such as compounds IV-30 and IV-36 based on nepetalactone and plant volatile fragments resulted in the discovery of novel promising para-pheromones for aphid control. These compounds exhibit stable and effective repellent activities, providing a solid foundation for further development of synthetic aphid repellents in integrated pest management strategies. © 2025 Society of Chemical Industry.

Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6

Two-dimensional honeycomb antiferromagnets are promising materials class for realizing Kitaev quantum spin liquids. The signature of these materials includes anisotropic bond-dependent magnetic responses and persistent fluctuations in paramagnetic regime. Here, we propose Cu3Co2SbO6 heterostructures as an intriguing candidate, wherein bond-dependent and frustrated spins interact with optical excitons. First-principles spin Hamiltonian calculations and in-plane anisotropic critical fields suggest strong frustration and dominant Kitaev exchange interactions. Optical spectroscopy reveals exciton coupled to frustrated magnetism, enabling optical detection of spin states. Spin-exciton coupling displays anisotropic responses to light polarization along the bond-parallel and the bond-perpendicular directions, highlighting Kitaev interactions and persistent short-range spin correlations above twice the Néel temperatures. The robustness of short-range spin fluctuations under magnetic fields underscores the stability of the spin-fluctuation region. Our results establish Cu3Co2SbO6 as an attractive candidate for exploring quantum spin liquid, where the spin Hamiltonian and quasiparticle excitations can be probed and potentially controlled by light.

Electronic structures and spin frustration in Ln3O (Ln = Ce, Sm, Gd) neutrals and anions determined by anion photoelectron spectroscopy.

The results of a combined experimental and computational study on Ln3O (Ln = Ce, Sm, and Gd) anion and neutral clusters are presented and analyzed. These three Ln's were specifically targeted because they vary in their spin state and orbital angular momentum associated with the 4fN subshell occupancies. From the anion PE spectra of Ce3O-, Sm3O-, and Gd3O- measured with 2.330 and 3.495eV photon energies, we determine the adiabatic electron affinities of the corresponding neutrals to be 0.83 ± 0.03, 1.11 ± 0.05, and 1.17 ± 0.05eV, respectively. The lowest energy features in all three spectra can readily be reconciled with molecular structures in which the O-atom is central to all three Ln centers, with Ce3O-/Ce3O assuming pyramidal structures and Sm3O-/Sm3O and Gd3O-/Gd3O assuming planar structures. Computationally, the lowest-energy structure of neutral Ce3O is a kite-like structure, which is not consistent with the observed spectrum. The kite-like and pyramidal structures of Ce3O- are predicted to be nearly isoenergetic. Electronic states in which all three 4fN centers are ferromagnetically coupled are predicted to be energetically favored for all species, but spin-frustrated states in which one 4fN center is antiferromagnetically coupled to the remaining centers are computed to lie 0.05eV higher in energy than the FM-coupled states for Ce3O- and Sm3O-. The PE spectrum of Sm3O- exhibits striking anomalies in the photoelectron angular dependence. This effect is attributed to strong photoelectron-valence electron interactions that drive nominally forbidden changes in the Mf state of the remnant neutral.

Combined use of additives for improving heat resistance and processability of stereocomplex crystallization polylactic acid

AbstractThe limited heat resistance and high brittleness of polylactic acid (PLA) materials pose significant challenges to enabling their broad application. Compared to traditional PLA, stereocomplex polylactide (sc‐PLA) offers superior thermal stability and a higher melting point, attributed to the dense packing and strong physical interactions between polymer chains. Specifically, while PLA has a melting temperature of approximately 160–180 °C, sc‐PLA can reach a melting temperature of 230 °C. The enhanced thermal stability and improved mechanical properties make sc‐PLA a valuable alternative for applications requiring durability. Here, we report a method to enhance the crystallinity and toughness of sc‐PLA by mixing poly(l‐lactic acid) (PLLA) and poly(d‐lactic acid) (PDLA) in addition to using a nucleating agent and toughening agent. Specifically, a PLA and polyethylene glycol block copolymer and PLA microspheres are prepared, with ethylene‐methyl acrylate‐glycidyl methacrylate used as a toughener. The optimal composition is found to be PLLA/PDLA blends with a 70/30 mass ratio, 1% microsphere nucleating agent and 10% toughener addition. The Vicat softening temperature of this blend is 72.2 °C, approximately 10% higher than the control sample, with toughness increased by about 2.3 times. This blend also presents an enhanced processability by the combined effect of additives. This work provides a promising strategy for producing sc‐PLA with enhanced heat resistance and processability, improving the performance for various applications. © 2025 Society of Chemical Industry.

Computational Screening Guiding the Development of a Covalent-Organic Framework-Based Gas Sensor for Early Detection of Lithium-Ion Battery Electrolyte Leakage.

This study presents a computationally guided approach for selecting covalent organic frameworks (COFs) for the selective detection of the trace ethylene carbonate (EC) vapor, a key indicator of electrolyte leakage from lithium-ion batteries (LIBs). High-throughput screening, employing grand canonical Monte Carlo (GCMC) simulation complemented by density functional theory (DFT) calculations, was used to identify potential COF candidates from the CURATED COF database. Among the screened materials, an imine COF functionalized with quaternary ammonium (QA) groups, named COF-QA-4, exhibited a high adsorption capacity (5.88 mmol/g) and selectivity of EC vapor. DFT analysis revealed strong molecular interactions driven by a partial charge transfer mechanism between EC and the COF-QA-4 framework, underpinning its superior adsorption properties. Experimental validation through chemiresistive gas sensors fabricated with COF-QA-4 demonstrated excellent sensitivity and reversibility to 1.15 ppmv of EC vapor, maintaining consistent performance over three response-recovery cycles. This work highlights the potential of computationally guided material discovery for advancing sensor technologies in LIB safety monitoring.

Intermediate Layer‐Assisted Trap Density Reduction in Low‐Power Optoelectronic Memristors for Multifunctional Systems

AbstractThe rapid expansion of the Internet of Things demands low‐power devices that integrate memory, sensors, and logic functions. Perovskite materials show promise for low‐power optoelectronic memristors; however, challenges such as nonuniform trap distribution and uncontrolled filament formation hinder their resistive switching performance. To overcome these issues, a TiO2 nanofilm via atomic layer deposition as a base layer for filament formation, is introduced. This layer passivates interfacial defects by forming strong chemical interactions with Pb2+ and I− ions at the perovskite interface, significantly reducing trap densities (interface trap density decreases 15‐fold to 3.0 × 1016 cm−3, and bulk trap density to 1.8 × 1014 cm−3). Improved energy band alignment enables efficient electron transport, yielding a low‐V SET (+0.24 V) and excellent low‐power (≈0.7 µW) nonvolatile memory performance. Additionally, the device reliably detects near‐infrared illumination as an optical input and enables reconfigurable image recognition using a 5 × 5 array under combined stimuli. It also facilitates the implementation of complex logic gates, such as AND, OR, and flip‐flops. This paper demonstrates the potential for integrating nonvolatile memory, sensing, and logic functionalities into a single low‐power device through the incorporation of a TiO2 nanolayer.