Density Of Functional Groups Research Articles

Effect of Number Density of Epoxy Functional Groups on Reaction Kinetics for Epoxy Resin

Effect of Number Density of Epoxy Functional Groups on Reaction Kinetics for Epoxy Resin

Composite of Hydrolyzed PAN and β-Cyclodextrin Forms a Nanofiber Membrane with an Excellent Removal Effect on Various Cationic Dyes and Copper Ions.

The presence of dyes and heavy metals in wastewater represents a significant environmental and public health hazard, necessitating the development of efficient materials for their removal. In this study, we modified hydrolyzed polyacrylonitrile (PAN-H) and combined it with β-cyclodextrin (β-CD) by using an electrostatic spinning technique to fabricate composite nanofibrous membranes for water treatment applications. The resulting PAN-H/β-CD nanofiber membranes exhibit spindle-shaped fibers and porous structures with a high density of charged functional groups, which significantly enhance their selective adsorption capacity compared to pure PAN fibers. Furthermore, post-treatment with a sodium bicarbonate solution further improved this capacity, resulting in the membranes demonstrating a remarkable adsorption efficiency for cationic dyes. The adsorption process conformed to the Langmuir and pseudo-second-order kinetic models, with maximum adsorption capacities of 216.94 mg/g for methylene blue (MB), 471.59 mg/g for malachite green (MG), 299 mg/g for crystal violet (CV), and 43.95 mg/g for copper ions. The selective adsorption of these positively charged contaminants, particularly cationic dyes and metallic copper, indicates that PAN-H/β-CD membranes have significant potential for the treatment of wastewater containing similar pollutants.

Modulating Drug Retention and Release via Surface Anchors Using Hyperthermia and Photothermal Effects of Fe3O4-SiO2 Core-shell Mesoporous Nanoparticles

Core-shell nanocarriers (Fe3O4-MSN-TESPA-PEG/DOX) with a core-shell structure were created as possible materials for controlled drug retention and release. With a notable increase in pore volume and surface area, the 3-(Trimethylsilyl)propionic acid (TESPA) anchors on the pore walls of SiO2 nanoparticles (MSN). The doxorubicin (DOX) is controlled and stored by a network of polyethylene glycol (PEG) layers that cover the MSN pore by TESPA anchor as a result of interactions between the layers and the high density of functional groups at the pore mouth. Rather than the Brownian motion contribution, magnetic hysteresis losses account for the magnetic hyperthermia contribution to the heating efficiency of the investigated core-shell configuration. Fe3O4 NPs' magnetism and capacity for photothermal conversion make its core an appealing choice for photothermal treatment. By appropriately adjusting the following variables, the combination of magnetic field and NIR irradiation can control localized heating: i. NIR irradiation density; ii. magnetic field intensity; iii. time of use; and iv. concentration of Fe3O4-MSN-TESPA-PEG/DOX core-shell solution. This combination is ideal for bioapplications and clinical trials. The two-step NIR irradiation procedure or magnetic field intensity control allows for the rapid delivery of roughly seven times the maximum amount of stored doxorubicin in only five minutes. Fe3O4-MSN-TESPA-PEG nanocarriers with their core-shell structure have great potential as therapeutic agents with controllable drug delivery and targetability.

Multifunctional and Hierarchical Porous ZIF-8: Amine and Thiol Tagged via Mixed Multivariate Ligand Strategies for Enhanced CO2 and Iodine Adsorption.

This study demonstrated a simple and innovative way of using the direct de novo synthesis to fabricate the mesoporous structure and diverse functionality of ZIF-8 for environmental cleanup and gas storage applications. By introducing different ligands, we have developed a version of ZIF-8 that could better capture carbon dioxide (CO2) and iodine. The ZIF-8 was successfully designed to have the hierarchical and mesoporous structure with the functional groups of amine and thiol groups by adjusting the pKa values (from 8 to 12) of ligand instead of original ligand, 2-methyl imidazole (Hmim, pKa~14.2). The modulation of ZIF-8 particle size, porosity, and functional characteristics was achieved through varied ligands and their concentrations, streamlined into a single and room-temperature synthesis condition. The resulting ZIF-8 materials exhibit intricate hierarchical architectures and a high density of functional groups, significantly enhancing molecular diffusion and accessibility. Among the developed materials, ZIF-8-AS, featuring both amine and thiol groups, demonstrates the fastest adsorption kinetics and a twofold increase in iodine adsorption capacity (qm = 1101.5 mg·g-1) compared to ZIF-8 (qm = 514.3 mg·g-1). Furthermore, the hierarchical mesoporosity of ZIF-8-A-10.1 improves CO2 adsorption to 1.0 mmol·g-1 at 298 K, which is 1.3 times higher than that of the microporous ZIF-8.

Adsorption of nickel (II) from aqueous solutions with clay-supported nano-scale zero-valent iron synthesized from green tea extract

Nano zerovalent iron (nZVI) supported adsorbents have been reported as suitable candidates for adsorption of water contaminants. However, the role of and interplay between surface chemistry, functional group density and textural properties has largely been unexplored. In this work, green tea derived nano zerovalent iron (nZVI) supported clay hybrid material (CnZVI) was used as a novel adsorbent for the removal of Ni2+ ions from water. The unmodified natural clay (Arg) and the CnZVI composite were characterized using FTIR, SEM, TGA and BET techniques. Incorporation of nZVI ameliorated the specific surface area from 16.88 to 30.46 m2/g, translating to ∼80 % increase. This translated to ∼69 % increase in maximum adsorption capacity from 8.47 to 14.38 mg/g, respectively. The addition of nZVI in the clay decreased the affinity (KF) for Ni2+ by ∼48 %. The disparity between the percent increase in surface area (∼80 %) and the adsorption capacity (∼69 %) implies the adsorption of Ni2+ was significantly controlled by textural properties compensating for the antagonistic effects of functional group density. The kinetic rates were best predicted by the pseudo-first-order and Elovich’s models for the Arg and CnZVI, respectively, implicit evidence of the role of surface chemistry. A maximum adsorption capacity of 14 mg/g was achieved for 100 mg Ni2+/L in 120 min for CnZVI.

InP/LiNbO3 Covalent Heterointerface Construction via an Asymmetric Plasma Activation Strategy for Hybrid Integrated Quantum Systems.

Lithium niobate (LiNbO3) is emerging as an appealing candidate for integrated optical applications with enhanced complexity, owing to its inherent abundant optoelectronic properties. To compensate for the inability of LiNbO3 to generate indistinguishable single photons, the evanescent coupling heterointerface constructed between III-V compound semiconductors (e.g., InP) and LiNbO3 through plasma activation provides a feasible solution for balancing the integration efficiency and interfacial stability while achieving sub-50 nm alignment accuracy between devices, thus offering ultracompact on-chip light sources for classical optoelectronics and quantum optics. However, a challenge remains in the formation of the InP/LiNbO3 platform due to the huge mismatch in the coefficient of thermal expansion. Here, we demonstrate the InP/LiNbO3 covalent heterointerface using an asymmetric plasma activation strategy. Different plasmas are used for the activation of InP and LiNbO3 specifically, balancing the enhancement of surface functional group density with the avoidance of defect generation effectively. More importantly, combined with surface comprehensive characterizations and interface performance, we determine that the introduction of ammonia solution enables the surface hydroxyl groups to be "effective" as LiNbO3 surface relaxation increases the chance of -OH groups' contact. Therefore, a robust covalent bond network is established across the InP/LiNbO3 interface at 80 °C with an enhanced bonding strength of 9.7 MPa. Moreover, a hybrid quantum photonic chip based on the InP/LiNbO3 platform is designed to compute the coupling efficiency and the impact of misalignment on it, demonstrating the potential of extending the platform to hybrid integrated quantum systems.

Tailoring Surface Engineering with Expanded Precursor Libraries via Rapid Mussel-Inspired Chemistry.

Mussel-inspired coating is a substrate-independent surface modification technology. However, its application is limited by time-consuming, tailoring specific functions require tedious secondary reaction. To overcome those drawbacks, a strategy for the rapid fabrication of diverse coatings by expanding the library of precursors using oxidation coupled with polyamine was proposed. Based on DFT simulations of the reaction pathways, a method was developed to achieve rapid deposition of coatings by coupling oxidation and polyamines, which simultaneously accelerated the oxidation of precursors and polymer chain growth. The feasibility and generalizability of the strategy was validated by the rapid coating of 10 catechol derivatives and polyamines on various substrates. The surface properties of the substrates such as functional group densities, Zeta potential and contact angles can be easily tuned. The tailored surface engineering application of the strategy was demonstrated by the heavy metal adsorbents and superwetting materials prepared through the delicate combination of different building blocks. Our strategy was flexible in terms of diverse surface engineering design which greatly enriched the connotation of mussel-inspired technique.

Flexible, wearable triboelectric rubber with tunable surface charge density enabled by regulation of surface functional group density and permittivity

Flexible wearable triboelectric nanogenerator (TENG) has attracted immense interest in various application scenarios due to its intrinsic self-powered characteristics. Recently, rubbers with high elasticity are frequently reported to be favored substrates for wearable smart devices to enhance body comfort and contact effects. However, most commercial rubbers are nonpolar and lack of enough polar functional groups even after physical and chemical modification to earn satisfactory surface charge density for high triboelectric performance. Moreover, the combination of high triboelectric and mechanical properties is still a significant challenge for flexible TENG material. In this work, a flexible triboelectric rubber with tunable surface charge density and excellent mechanical properties is demonstrated via a natural polymer assisted dispersion of perovskite nanofiller strategy. The designed rubber-based TENG shows an excellent 310 V triboelectric output, 106 nC transferred charge and 6.14 W·m−2 power density, as well as a favorable mechanical property of 10.69 MPa Young’s modulus and 211 % strain. The material can harvest mechanical energy and charge 1 μF commercial capacitors to 1.8 V in 60 s from nature. When serves as flexible device, it can also self-powered to real-time monition various human behavior and distinguish different speed of vehicle driving conditions. We expect our works will provide a feasible strategy to significantly improve the comprehensive performance of flexible wearable rubber-based TENG and advance the potential application of rubber.

Preparation of functionalized magnetic nanoparticles bearing sulfonic acid as an effective reusable solid acid catalyst for the synthesis of benzothiazoles

In this study, solid acid magnetic nanoparticles Fe3O4@SiO2-S-Bu-SO3H were prepared under appropriate conditions and characterized by various analytical techniques including FT-IR, XRD, FE-SEM, EDX, and VSM. Finally, the catalytic activity of the synthesized Fe3O4@SiO2-S-Bu-SO3H MNPs was investigated for the synthesis of valuable benzothiazole derivatives by the condensation reaction of ortho-aminothiophenol and various aldehydes under ultrasonic conditions. In the presence of the inexpensive, environment-friendly, magnetically recoverable solid acid catalyst, the benzothiazoles were obtained as pure target products in excellent yields (90–98%) and short reaction times (3–11 min). The synthesized Fe3O4@SiO2-S-Bu-SO3H MNPs show great catalytic activity because of the combined effect of Brønsted acidity and high functional group density. This solid acid magnetic nanocatalyst is reusable for several cycles and can be easily segregated from the reaction mixture.

Construction of heterogeneously connected cobalt-based MOF-COF and its application in highly selective separation of trace lead ions

As a new type of porous crystalline composite material, MOF-COF has shown great advantages in metal separation. Herein, a CoMOF-COF was designed for highly selective separation of trace Pb2+ ions. The designed CoMOF-COF has a high density of nitrogen-oxygen functional groups and can selectively separate metal ions. There is a strong affinity between the designed CoMOF-COF material and metal Pb2+ ions, which can be attributed to the ordered heterogeneous porous structure and large amounts of nitrogen-and oxygen-containing functional groups. The composite showed high adsorption selectivity for Pb2+ ions and had adsorption capacity of 33 mg g−1, with high chemical stability. Based on this solid phase extraction material, a high sensitivity detection method for Pb2+ ions was established, which has the detection limit of 37.3 ng L−1, precision of 1.9 %. Linear detection range is 0.2–10 ng mL−1, and the detection of Pb2+ ions in actual water samples was realized. Through this study, it is proved that the strong affinity between the designed CoMOF-COF materials and metal Pb2+ ions can be attributed to the soft and hard acid-base theory, which reveals the structure-activity relationship between the porous heterostructure of such materials and metal separation, providing a highly selective separation material for the separation of other environmental pollutants.

Enhanced Adsorption of Aqueous Pb(II) by Acidic Group-Modified Biochar Derived from Peanut Shells

Using peanut shells, a sustainable agricultural waste product, as its raw material, the acid group-modified biochar (AMBC) was prepared through phosphoric acid activation, partial carbonization, and concentrated sulfuric acid sulfonation for efficient removal of lead ion from aqueous solutions. Characterization techniques such as N2 isothermal adsorption–desorption, SEM, XRD, FT-IR, TG-DTA, and acid–base titration were utilized to fully understand the properties of the AMBC. It was found that there were high densities of acidic oxygen-containing functional groups (-SO3H, -COOH, Ph-OH) on the surface of the AMBC. The optimal adsorption performance of the AMBC for Pb(II) in water occurred when the initial concentration of Pb(II) was 100 mg/L, the pH was 5, the dosage of the adsorbent was 0.5 g/L, and the contact time was 120 min. Under the optimal conditions, the removal ratio of Pb(II) was 76.0%, with an adsorption capacity of 148.6 mg/g. This performance far surpassed that of its activated carbon precursor, which achieved a removal ratio of 39.7% and an adsorption capacity of 83.1 mg/g. The superior adsorption performance of AMBC can be caused by the high content of acidic oxygen-containing functional groups on its surface. These functional groups facilitate the strong binding between AMBC and Pb(II), enabling effective removal from water solutions.

Development of Spiropyran Immobilization and Characterization Protocols for Reversible Photopatterning of SiO2 Surfaces.

Spiropyran is a dynamic organic compound that is distinguished by its reversible conversion between two forms: the colorless closed spiropyran (SP) form and the purple open merocyanine (MC) form. Typically triggered by UV light and reversed by visible light, spiropyran-functionalized surfaces offer reversible conversion in properties including color, polarity, reactivity, and fluorescence, making them applicable to diverse applications in chemical sensors, biosensors, drug delivery, and heavy metal extraction. While spiropyran has been successfully incorporated into various material platforms with SiO2 surfaces, its application on flat surfaces has been limited due to surface area constraints and a lack of standardized evaluation methods, which largely depend on the integration approach and substrate type used. In this study, we systematically review the existing literature and categorize integration methods and substrate types first and then report on our experimental work, in which we developed a streamlined three-step immobilization protocol, which includes surface activation, amination with (3-aminopropyl) triethoxysilane (APTES), and subsequent functionalization with carboxylic spiropyran (SP-COOH). Using SiO2 surfaces as a demonstration, we have also established a robust characterization protocol, consisting of contact angle measurements, X-ray photoelectron spectroscopy (XPS), ellipsometry, and fluorometric analysis. Our results evaluate the newly developed immobilization protocol, demonstrating effective activation and optimal amination using a 2% APTES solution, achieved in 5 min at room temperature. Fluorescence imaging provided clear contrast between the SP and the MC forms. Furthermore, we discuss limitations in the surface density of functional groups and steric hindrance and propose future improvements. Our work not only underscores the versatility of spiropyran in surface patterning but also provides optimized protocols for its immobilization and characterization on SiO2 surfaces, which may be adapted for use on other substrates. These advancements lay the groundwork for on-chip sensing technologies and other applications.

Enzyme‐Assisted Activation Technique for Producing Versatile Hydrogel Microparticle Scaffolds with High Surface Chemical Reactivity

AbstractAdvancing the integration of nonliving and living components relies heavily on functional hydrogel materials with biocompatibility and customizability. In this study, an enzyme‐assisted surface activation method is developed to produce reactive hydrogel microparticles (HMPs) comprising thiolated hyaluronic acid and hyperbranched poly(β‐hydrazide esters). Fluorescence labeling analysis reveals an over six‐fold increase in surface‐active functional group density on the hydrogels and three‐fold on HMPs after enzyme activation. This enhancement improves accessibility of active elements, facilitating post‐functionalization and optimizing their capacity to support initial cell adhesion and spreading as carriers for cell cultures. Additionally, by utilizing the exposed reactive double bonds on the HMP surfaces post‐enzymatic treatment, thiolated HMPs are produced through a thiol‐ene coupling reaction with thiolated polymers. These thiolated HMPs bond together spontaneously, resulting in the formation of annealed granular hydrogels with interconnected large‐pore networks and a tunable storage modulus (G’) from tens to hundreds of pascals, compatible with most soft tissues. Integrated with 3D bioprinting, this hydrogel ink generates prints that foster cell adhesion, migration, growth, and network formation. Moving forward, integrating various granular hydrogel scaffold systems with the enzyme‐assisted activation technique holds significant promise for enhancing performance and expanding applications in regenerative medicine and innovative living materials.

Electrostatic Repulsion Facilitated Ion Transport in Covalent-Organic Framework Membranes.

Covalent-organic framework (COF) membranes are increasingly used for many potential applications including ion separation, fuel cells, and ion batteries. It is of central importance to fundamentally and quantitatively understand ion transport in COF membranes. In this study, a series of COF membranes is designed with different densities and arrangements of functional groups and subsequently utilize molecular simulation to provide microscopic insights into ion transport in these membranes. The membrane with a single-sided layer exhibits the highest chloride ion (Cl-) conductivity of 77.2 mScm-1 at 30°C. Replacing the single-sided layer with a double-sided layer or changing layer arrangement leads to a decrease in Cl- conductivity up to 33% or 53%, respectively. It is revealed that the electrostatic repulsion between ions serves as a driving force to facilitate ion transport and the positions of functional groups determine the direction of electrostatic repulsion. Furthermore, the ordered pores generate concentrated ions and allow rapid ion transport. This study offers bottom-up inspiration on the design of new COF membranes with moderate density and proper arrangement of functional groups to achieve high ion conductivity.

Pattern‐Matched Polymer Ligpands Toward Near‐Perfect Synergistic Passivation for High‐Performance and Stable Br/Cl Mixed Perovskite Light‐Emitting Diodes

Mixed Br/Cl perovskite nanocrystals (PeNCs) exhibit bright pure‐blue emission benefiting for fulfilling the Rec. 2100 standard. However, phase segregation remains a significant challenge that severely affects the stability and emission spectrum of perovskite light‐emitting diodes (PeLEDs). Here, we demonstrate the optimization of the spacing between polydentate functional groups of polymer ligands to match the surface pattern of CsPbBr1.8Cl1.2 PeNCs, resulting in effective synergistic passivation effect and significant improvements in PeLED performances. The block and alternating copolymers with different inter‐functional group spacing are facilely synthesized as ligands for PeNCs. Surprisingly, block copolymers with a higher functional group density do not match PeNCs, while alternating copolymers enable efficient PeNCs with the high photoluminescence intensity, low non‐radiative recombination rate and high exciton binding energy. Density functional theory calculations clearly confirm the almost perfect match between alternating copolymers and PeNCs. Finally, pure‐blue PeLEDs are achieved with the emission at 467 nm and Commission Internationale de l'Eclairage (CIE) coordinates of (0.131, 0.071), high external quantum efficiency (9.1%) and record spectral and operational stabilities (~ 80 mins) in mixed‐halide PeLEDs. Overall, this study contributes to designing the polymer ligands and promoting the development of high‐performance and stable pure‐color PeLEDs towards display applications.

Pattern-Matched Polymer Ligands Toward Near-Perfect Synergistic Passivation for High-Performance and Stable Br/Cl Mixed Perovskite Light-Emitting Diodes.

Mixed Br/Cl perovskite nanocrystals (PeNCs) exhibit bright pure-blue emission benefiting for fulfilling the Rec. 2100 standard. However, phase segregation remains a significant challenge that severely affects the stability and emission spectrum of perovskite light-emitting diodes (PeLEDs). Here, we demonstrate the optimization of the spacing between polydentate functional groups of polymer ligands to match the surface pattern of CsPbBr1.8Cl1.2 PeNCs, resulting in effective synergistic passivation effect and significant improvements in PeLED performances. The block and alternating copolymers with different inter-functional group spacing are facilely synthesized as ligands for PeNCs. Surprisingly, block copolymers with a higher functional group density do not match PeNCs, while alternating copolymers enable efficient PeNCs with the high photoluminescence intensity, low non-radiative recombination rate and high exciton binding energy. Density functional theory calculations clearly confirm the almost perfect match between alternating copolymers and PeNCs. Finally, pure-blue PeLEDs are achieved with the emission at 467 nm and Commission Internationale de l'Eclairage (CIE) coordinates of (0.131, 0.071), high external quantum efficiency (9.1 %) and record spectral and operational stabilities (~80 mins) in mixed-halide PeLEDs. Overall, this study contributes to designing the polymer ligands and promoting the development of high-performance and stable pure-color PeLEDs towards display applications.

Redox-mediated changes in the release dynamics of lead (Pb) and bacterial community composition in a biochar amended soil contaminated with metal halide perovskite solar panel waste

This study explored the redox-mediated changes in a lead (Pb) contaminated soil (900 mg/kg) due to the addition of solar cell powder (SC) and investigated the impact of biochar derived from soft wood pellet (SWP) and oil seed rape straw (OSR) (5% w/w) on Pb immobilization using an automated biogeochemical microcosm system. The redox potential (Eh) of the untreated (control; SC) and biochar treated soils (SC + SWP and SC + OSR) ranged from −151 mV to +493 mV. In SC, the dissolved Pb concentrations were higher under oxic (up to 2.29 mg L−1) conditions than reducing (0.13 mg L−1) conditions. The addition of SWP and OSR to soil immobilized Pb, decreased dissolved concentration, which could be possibly due to the increase of pH, co-precipitation of Pb with FeMn (hydro)oxides and pyromorphite, and complexation with biochar surface functional groups. The ability and efficiency of OSR for Pb immobilization were higher than SWP, owing to the higher pH and density of surface functional groups of OSR than SWP. Biochar enhanced the relative abundance of Proteobacteria irrespective of Eh changes, while the relative abundance of Bacteroidota increased under oxidizing conditions. Overall, we found that both OSR and SWP immobilized Pb in solar panel waste contaminated soil under both oxidizing and reducing redox conditions which may mitigate the potential risk of Pb contamination.

Unary adsorption of sulfonamide antibiotics onto pozzolan-tyre ash based geopolymers: Isotherms, kinetics and mechanisms

In this contribution, geopolymer composites, GP0, GP5-TA and GP10-TA, were prepared by alkaline activation and substituting pozzolan (Pz) with 0, 5 and 10 wt% of tyre ash (TA), respectively. The geopolymers were characterized using standard methods (XRD, TGA, FTIR, BET, SEM, Boehm titration and methylene blue and iodine indices) and were applied for the abatement of two sulfonamides, sulfamethoxazole (SMX) and sulfadimethoxine (SDM) in single-solute solutions. The effects of pH, salinity, initial concentration and contact time were evaluated. The incorporation of 5 and 10% TA increased the specific surface area (SSA) of pristine geopolymer (GP0) from 13.62 to 21.48 and 29.70 m2.g−1, respectively. The equilibrium data was best described by the Sips isotherm model. Salinity significantly diminished the adsorption of SMX and SDM. In aqueous medium, the geopolymers exhibited higher adsorption capacity for SDM (log Kow, 1.17) relative to SMX (log Kow, 0.86). In contrast, in saline medium, SMX uptake was higher, suggesting a cation-mediated adsorption. Adsorption of SMX was uncharacteristically independent of pH, whereas SDM uptake was significantly pH-dependent. The GP5-TA geopolymer composite exhibited the highest adsorption capacity for SMX in a saline environment (46.69 mg.g−1) and for SDM in non-saline water (107.69 mg.g−1). Adsorption rate was described by the pseudo-second order kinetic law. Adsorption mechanism was multi-mechanistic involving hydrophobic, ion exchange and charge assisted hydrogen bonding and electrostatic interactions in the case of SDM. Future works should optimize the functional groups density of active sites especially for sulfonamides in saline waters.

Bulk Trapping Organic Semiconductor with Amino-Additive Enabling Ultrasensitive NO2 Sensors.

Organic semiconductor (OSC) gas sensors have garnered considerable attention due to their promising selectivity and inherent flexibility. Introducing a functional group or modification layer is an important route to modulate the doping/trapping state of the active layer and the gas absorption/desorption process. However, the majority of the functionalization lies in the surface/interface assembling process, which is difficult to control the functional group density. This in turn brings challenges for precise modulation of the charge transport and the doping/trapping density, which will affect the repeatability and reproducibility of sensing performance. Herein, we propose a facile bulk trapping strategy incorporating amino-terminated additive molecules via the vacuum deposition process, achieving ultrahigh sensitivity of ∼2000%/ppm at room temperature to NO2 gas and approaching ∼3000%/ppm at 50 °C. Additionally, the device exhibits commendable reproducibility, stability, and low concentration detection ability, reaching down to several ppb, indicating promising potential for future applications. Comprehensive analysis of electrical properties and density functional theory calculations reveals that these exceptional properties arise from the favorable electrical characteristics of the bulk trapping structure, the high mobility of C8-BTBT, and the elevated adsorption energy of NO2. This approach enables the construction of stable and reproducible sensitive sensors and helps to understand the sensing mechanism in OSC gas sensors.

Molecular Understanding of the Distinction between Adhesive Failure and Cohesive Failure in Adhesive Bonds with Epoxy Resin Adhesives.

In the development of adhesives, an understanding of the fracture behavior of the bonded joints is inevitable. Two typical failure modes are known: adhesive failure and cohesive failure. However, a molecular understanding of the cohesive failure process is not as advanced as that of the adhesive failure process. In this study, research was developed to establish a molecular understanding of cohesive failure using the example of a system in which epoxy resin is bonded to a hydroxyl-terminated self-assembled monolayer (SAM) surface. Adhesive failure was modeled as a process in which an epoxy molecule is pulled away from the SAM surface. Cohesive failure, on the other hand, was modeled as the process of an epoxy molecule separating from another epoxy molecule on the SAM surface or breaking of a covalent bond within the epoxy resin. The results of the simulations based on the models described above showed that the results of the calculations using the model of cohesive failure based on the breakdown of intermolecular interactions agreed well with the experimental results in the literature. Therefore, it was suggested that the cohesive failure of epoxy resin adhesives is most likely due to the breakdown of intermolecular interactions between adhesive molecules. We further analyzed the interactions at the adhesive failure and cohesive failure interfaces and found that the interactions at the cohesive failure interface are mainly accounted for by dispersion forces, whereas the interactions at the adhesive failure interface involve not only dispersion forces but also various chemical interactions, including hydrogen bonds. The selectivity between adhesive failure and cohesive failure was explained by the fact that varying the functional group density affected the chemical interactions but not the dispersion forces.