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Stochastic lattice-gas models provide the natural framework for analysis of the surface diffusion-mediated evolution of crystalline metal nanostructures on the appropriate time scale (often 101–104 s) and length scale. Model behavior can be precisely assessed by kinetic Monte Carlo simulation, typically incorporating a rejection-free algorithm to efficiently handle the broad range of Arrhenius rates for hopping of surface atoms. The model should realistically prescribe these rates, or the associated barriers, for a diversity of local surface environments. However, commonly used generic choices for barriers fail, even qualitatively, to simultaneously describe diffusion for different low-index facets, for terrace vs step edge diffusion, etc. We introduce an alternative Unconventional Interaction–Conventional Interaction formalism to prescribe these barriers, which, even with few parameters, can realistically capture most aspects of behavior. The model is illustrated for single-component fcc metal systems, mainly for the case of Ag. It is quite versatile and can be applied to describe both the post-deposition evolution of 2D nanostructures in homoepitaxial thin films (e.g., reshaping and coalescence of 2D islands) and the post-synthesis evolution of 3D nanocrystals (e.g., reshaping of nanocrystals synthesized with various faceted non-equilibrium shapes back to 3D equilibrium Wulff shapes). [ABSTRACT FROM AUTHOR]

The surface electric field (F) of β-FeSi2 has been investigated by Franz–Keldysh oscillations (FKOs) observed in photoreflectance spectra. The FKO signals were observed in an undoped β-FeSi2 epitaxial layer (3 nm) grown on p+-type β-FeSi2 layers (UP+ structure) by molecular beam epitaxy. The surface electric field obtained from the FKO at 11 K was F = 220 kV/cm. The surface electric field was almost independent of the excitation light power and temperature, showing that the surface electric field was not affected by the surface photovoltage effect. In the dependence of F on the thickness of the undoped layer (d), F was nearly constant at d = 2–56 nm. The result showed that the surface electric field of β-FeSi2 was applied to a thin region (<2 nm) at the surface. [ABSTRACT FROM AUTHOR]

Purpose: To evaluate the effect of different finishing protocols on the wear behavior of lithium disilicate glass-ceramics (LD). Materials and Methods: Specimens were produced from LD prefabricated CAD/CAM blocks and divided into three groups according to the surface treatment (n = 8): control, polishing, and glaze. Ceramic specimens were subjected to wear testing using a dual-axis chewing simulator. A 49-N load was applied in the axial direction combined with a lateral movement (1-mm path) using an LD spherical piston for a total of 106 cycles. Qualitative analysis of the wear surface was performed using an optical microscope. Quantitative analysis of surface roughness and volume loss was performed using a confocal microscope and a 3D-image editing software, respectively. Surface roughness and volume loss data were analyzed using Friedman's nonparametric statistical test for repeated measures and the Student-Newman-Keuls test (a = .050). Results: There were statistical differences for surface roughness and volume loss of LD specimens in the different experimental conditions (P < .001). The control and polishing groups showed similar surface roughness and volume loss values for all testing times. The glaze group had greater wear volume after 103, 104, and 105 cycles. After 106 cycles, surface roughness and volume loss were similar in all groups. For the piston, surface roughness was similar over time and among groups. Conclusions: A distinct wear behavior was found for glazed glass-ceramic specimens compared to control and polished specimens. At the end of the simulation, the surface roughness and volume loss was similar for the groups. [ABSTRACT FROM AUTHOR]

Identifying the stable surface phases under a given electrochemical conditions serves as the basis for studying the atomistic mechanism of reactions at solid/water interfaces. In this work, we systematically compare the performance of the two main approaches that are used to capture the impact of an aqueous environment, implicit and explicit solvent, on surface energies and phase diagrams. As a model system, we consider the magnesium/water interface with (i) Ca substitution and (ii) proton and hydroxyl adsorption. We show that while the implicit solvent model is computationally very efficient, it suffers from two shortcomings. First, the choice of the implicit solvent parameters significantly influences the energy landscape in the vicinity of the surface. The default parameters benchmarked on solvation in water underestimate the energy of the dissolved Mg ion and lead to spontaneous dissolution of the surface atom, resulting in large differences in the surface energetics. Second, in systems containing a charged surface and a solvated ion, the implicit solvent model may not converge to the energetically stable ionic charge state but remain in a high-energy metastable configuration, representing the neutral charge state of the ion. When these two issues are addressed, surface phase diagrams that closely match the explicit water results can be obtained. This makes the implicit solvent model highly attractive as a computationally-efficient surrogate model to compute surface energies and phase diagrams. [ABSTRACT FROM AUTHOR]

Copper (Cu) interconnections have been widely used in advanced electronic packaging due to their outstanding thermal and electric properties. Preparing a smooth and uniform Cu seed thin layer is one of the critical processes to obtain high-reliability Cu interconnections. The barrier layer between Cu and silicon (Si) devices is necessary to prevent the inter-diffusion between Cu and Si. However, little work has been done on the surface roughness analysis of the Cu seed layer deposited on the diffusion barrier layer. In this paper, the influences of deposition thickness, incident energy, barrier layer temperature, and surface morphology on the surface roughness of the Cu seed layer deposited on α-titanium (α-Ti) barrier layer were studied in detail by the molecular dynamics (MD). The simulation results indicated that appropriate parameters have a beneficial effect on reducing the surface roughness, and the surface morphology of the Cu seed layer strongly connects with that of the barrier layer. These results provided a foundation for optimizing the quality of the Cu seed layer. [ABSTRACT FROM AUTHOR]

One question that needs to be asked in understanding the consequences of humour in service encounters is whether the prevalent bivariate approaches capture the full range of humour consequences. Therefore, this study examines the influence of frontline employees' (FLEs) combined use of affiliative and self-defeating humour on customers' perceptions of service quality in 268 service encounters. Bivariate results show that the positive effect of affiliative humour is much stronger than the negative effect of self-defeating humour. On the contrary, response surface analyses show that bad may be stronger than good. FLEs' humour use is particularly advantageous with customers who appreciate humour, while for those who do not, there is an optimal margin effect when affiliative humour exceeds self-defeating humour. [ABSTRACT FROM AUTHOR]

Low-dimensional organic–inorganic hybrid lead halide perovskites have attracted much interest in solid-state lighting and displays, but the toxicity and instability of lead halide are obstacles to their industrial applications, which must be overcome. As an alternative, Cu(I)-based hybrid metal halides have emerged as a new type of luminescent material owing to their diversified structure, adjustable luminescence, low toxicity and low cost. Herein, we report three one-dimensional (1D) hybrid Cu(I)-based halides with the general formula ACu2Br4 (A = [(Me)4-Pipz]2+ and [BuDA]2+ and [TMEDA]2+). These 1D hybrid Cu(I) halides display stable broadband blue emission with maximum emission peaks in the range of 445–474 nm and the highest photoluminescence quantum yield of 37.8%. Furthermore, in-depth experimental and theoretical investigations revealed that the broadband blue emissions originate from the radiative recombination of self-trapped excitons. Most importantly, there is no structural degradation and attenuation of emission intensity even after continuously soaking these halides in water for at least two months, demonstrating their ultra-high anti-water stability. Hirshfeld surface analysis shows that a large number of weak hydrogen bonds can protect the inorganic skeleton from degradation due to water. This work provides a new strategy for the design of water-stable Cu(I)-based halides with efficient blue emission and wide potential applications in humid environments. [ABSTRACT FROM AUTHOR]

The water as a welding environment may generate serious technological and metallurgical problems but in certain cases, the physicochemical properties of water can be used effectively, e.g., to impart the specific properties of welded materials. The purpose of the work was verification of effectiveness of the water cooling of aluminium alloy AA5754 for various sets of technological parameters of underwater friction stir welding (UFSW). For the joints performed with the range of parameters of rotational speed: 475–925 rpm and welding speed: 47.5–95 mm/min, the following examinations were carried out: visual tests, radiographic tests, static tensile test, fractography (SEM, scanning electron microscope) analysis, and surface texture analysis performed with 3D measurement system. All of the joints were characterized with some amount of flash. Besides, depending on the values of selected parameters, the defects arising from inadequate stirring were found—tunnel defects and melting. The best appearance of the joint was obtained for the set of parameters of 925 rpm and 47.5 mm/min. The samples of the same joint were found to be of the highest mechanical properties—ultimate tensile strength (UTS) of 194 MPa and elongation (A) of 9.2%. The results were confirmed by the fractography analysis, which in this case indicated the ductile fracture mode. Dynamic plastic behaviour strongly depends on the process parameter values, which was reflected in the results of surface texture analysis. The parameter selection resulted in significant changes in the roughness results (from 8 to 14.2 µm depending on the sample) as well as the flow ring distance of the weld (from 20 to 50 µm depending on the sample). [ABSTRACT FROM AUTHOR]

Composite materials represent a cutting-edge formulation, combining two or more components to achieve multifunctional performance tailored for a range of multidisciplinary applications. In this study, it was focused on the fabrication of epoxy resin with glass fiber to produce a composite material. Furthermore, it explored the incorporation of carbon nanotubes (CNTs) into this formulation, paving the way for the development of self-healing composite sheets capable of withstanding bullet impacts. Characterization of the formulated composites involved a comprehensive comparative analysis utilizing attenuated total reflectance Fourier transform infrared spectroscopy (AT-FTIR) to assess chemical composition, alongside topographical studies employing scanning electron microscopy (SEM) and atomic force microscopy (AFM) to evaluate surface morphology as well as the thermal analysis study. Mechanical properties were rigorously analyzed using coherent gradient sensing (CGS) and mechanical testing methodologies. Our findings unveiled a remarkable compatibility between the epoxy resin and glass fibers in the presence of CNTs, indicating a synergistic enhancement in composite performance. Moreover, the remarkable self-healing capability post-bullet impact was substantiated through SEM imaging and advanced imaging techniques, affirming the efficacy of CNTs incorporation in bolstering composite resilience and durability. [ABSTRACT FROM AUTHOR]

This work focuses on the synthesis and characterization of nanoscale nickel oxide (NiO) nanoparticles doped with manganese (Mn) utilizing the cost-effective co-precipitation technique. For extensive characterization, a range of analytical methods are used, such as photoluminescence (PL) spectroscopy, X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, ultraviolet–visible (UV) spectroscopy, and Brunauer–Emmett–Teller (BET) surface area analysis. The findings demonstrate that the addition of Mn causes the synthesized nanoparticles' crystalline size to decrease, which narrows the band gap to 3.13 eV. Furthermore, compared to pure NiO (44.11 m2/g), the surface area of Mn-doped NiO increases to 178.87 m2/g. Also as compared to pure NiO the electron-hole recombination rate of % Mn-doped NiO has decreased and an increase in the defect is observed. The study of Mn-doped NiO nanoparticles' photocatalytic activity against Rhodamine B (Rh. B) demonstrates their improved efficiency under solar light irradiation, as evidenced by their degradation up to 97.57 %, which is higher than that of pure NiO (90.94 %) in 70 min. Numerous aspects are investigated, including pH, catalyst dosage, original dye concentration, and scavenger studies. Studies on regeneration show that 5 % Mn-doped NiO nanoparticles may be recycled effectively and steadily for up to five cycles. These results demonstrate how effective photocatalysts for environmental remediation applications may be made from Mn-doped NiO nanoparticles. [ABSTRACT FROM AUTHOR]

A novel nanocatalyst, denoted as UiO-66/Sal-ZnCl2, has been synthesized and systematically characterized employing a range of analytical techniques, including Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), Brunauer–Emmett–Teller (BET) surface area analysis, and inductively coupled plasma (ICP) analysis. The comprehensive analyses collectively affirm the effective coordination of zinc chloride onto the functionalized UiO-66. Subsequently, the catalytic efficacy of UiO-66/Sal-ZnCl2 was assessed in a one-pot, three-component click reaction involving terminal alkynes, alkyl halides, and sodium azide, conducted in an aqueous medium. The catalyst demonstrated remarkable catalytic activity, showcasing the capability to facilitate the reaction with high yields and exceptional regioselectivity. Noteworthy attributes of this nanocatalyst and the method include its elevated efficiency, recyclability, convenient product workup, and, significantly, the utilization of a sustainable solvent medium. The synthesis, characterization, and catalytic performance of this catalyst collectively contribute to its potential as an innovative and reusable nanocatalyst for diverse synthetic transformations. [ABSTRACT FROM AUTHOR]

As it is known, Polytetrafluoroethylene (PTFE) is one of the most preferred polymeric materials for tribological applications. This study investigates the performance of PTFE and its composites under different tribological conditions. The effects of short glass fiber (GF), carbon particle (CP) and bronze particle (BP) reinforcement agents and their hybrid filling with molybdenum disulfide (MoS2) on sliding, erosive and abrasive wear were examined. Sliding tests were carried out with a ball‐on‐disc test apparatus, erosive wear tests were carried out with solid particle erosion and abrasive wear tests were carried out with a scratch test. It has been found that reinforcement agents improve sliding and abrasive wear resistance but worsen the erosion resistance. The hardness and contact angle of the samples were associated with their wear performances. Topographic and morphological analyzes of worn surfaces were performed using optical profilometer and scanning electron microscopy (SEM), respectively, and wear mechanisms were discussed. Highlights: Filling materials (glass fiber, carbon particle and bronze particle) increase the adhesion and abrasion resistance of PTFE, while decreasing its erosion resistance.The effect of hybrid addition of MoS2 solid lubricant on wear performances depends on the type of filler.There is a correlation between surface properties (hardness and contact angle) and wear performances.Optical profilometer and scanning electron microscopy were used to examine wear mechanisms. [ABSTRACT FROM AUTHOR]

The study is based on a section of the Zhengzhou Metro Line 8 quasi-rectangular shield tunnel. Field excavation trials were conducted to analyze the surface settlement patterns caused by the construction of a large-section quasi-rectangular shield tunnel in the rich water sand layer in Zhengzhou. Based on the characteristics of the rich water sand layer, ground settlement control measures were proposed. The research findings show that the surface settlement caused by the construction of the large-section quasi-rectangular shield tunnel in the rich water sand layer exhibits a temporal curve pattern of slow settlement (Stage I: pre-arrival of the shield), rapid settlement (Stage II: shield passage, Stage III: shield tail exiting 14.4 ~ 18 m), and stable settlement (Stage IV: late settlement). In Stage I, controlling the excavation rate to maintain balance between the cutter face pressure and soil pressure is effective. In Stage II, injecting lubricating mud between the shell and the sand layer to reduce soil friction and shear slip is recommended. In Stage III, increasing the synchronous grouting volume at the shield tail and adjusting grouting pressure, as well as timely filling the shield tail construction gap, are effective methods to reduce surface settlement. The Peck formula was used to fit the transverse settlement trough on the surface, with a linear correlation coefficient R²=0.983, validating the use of the Peck formula to predict surface settlement troughs for quasi-rectangular shield tunneling in the rich water sand layer. These research findings can provide data support and reference for similar projects. [ABSTRACT FROM AUTHOR]

This work reports the effects of potassium bromide (KBr) on the electrodeposition of manganese on copper from a DES consisting of a stoichiometric 1:2 mix of choline chloride and ethylene glycol (Ethaline 200). The speciation of MnCl2.4H2O in Ethaline 200 has been investigated using UV–vis spectroscopy, in particular with regard to the addition of KBr to the plating bath, for which no apparent change in the Mn species was noted. This said, the physical properties of the manganese deposits themselves were found to have been considerably improved in comparison to when KBr was omitted from the bath; indeed, the actual adhesion of Mn was achieved for the first time on a copper substrate, somewhat remarkably producing a coating of some considerable thickness. Given its clear electrochemical behavior of the Mn liquid were subsequently determined via cyclic voltammetry method. A reduction in the peak current of Mn was noted on addition of KBr. The mechanism of Mn deposition has been examined via chronocoulometry and chronoamperometry. Surface analyses of Mn deposits have been conducted via SEM/EDX, AFM, and XRD, from which improvements to the Mn surface coatings in depositions performed from an electrolyte containing 0.1 M KBr were noted. [ABSTRACT FROM AUTHOR]

The current communication aims to discuss the influence of MHD slip velocity on curved circular and rough flat plate under the non-Newtonian fluid is considered. MHD momentum equation is reduced to ordinary differential equation and solved analytically. Christenson Stochastic theory is used to derive the radial and azimuthal surface roughness expression. From the Stochastic theory we derived non dimensional Reynolds equation also mathematical derivations for squeeze film pressure, load and squeezing time are derived analytically. Applied numerical method to illustrate pressure, load support & response time graphically. In contrast to the smooth case, the load-carrying capacity and response time for azimuthal (radial) roughness patterns are affected by the roughness parameter. Also the impact of MHD couple stress with slip velocity provides the rise of squeeze film attributes than the case of non-magnetic, Newtonian and smaller values of slip velocity. • MHD slip velocity impact on curved plates. • Christenson Stochastic theory for surface roughness analysis. • Analytical solutions for squeeze film attributes. • Numerical methods for graphical representation. • Influence of MHD couple stress on squeeze film. [ABSTRACT FROM AUTHOR]

The immobilization design strategy plays an important role in biosensor development and its sensing performance. Both adsorption (physisorption) and cross-linker functionalization (chemisorption) are common approaches for immobilizing a bioreceptor layer. In this work, these two approaches were studied and compared, envisaging a functional and strongly attached bioreceptor layer onto sputtered Au–TiO2 thin films. DSP cross-linker (Lomant's reagent) was used in the thin film's functionalization, and the effect of different concentrations on the development of an adhesion layer was investigated. Surface morphology analysis of functionalized thin films suggested the development of uniformly coated self-assembled layers. However, DSP islands with a fractal structure were found for a concentration of 4 mg ml−1. Infrared spectroscopy confirmed the cross-linker functionalization at the thin film's surface. Confocal microscopy of immobilized fluorescent antibodies revealed that DSP islands improve the chemical surface area available for bioreceptor immobilization. Moreover, an immunoassay using mouse IgG interaction with fluorescent anti-mouse IgG (Fab specific), working as capture and detection antibody, respectively, showed that DSP functionalization favors antibodies orientation and adhesion strength to the surface, when compared to physisorption. [ABSTRACT FROM AUTHOR]

Two POM@MOF hybrid materials composed of a copper-based metal–organic framework (MOF) [Cu3(C9H3O6)2(H2O)3]n (HKUST-1) encapsulating vanadium-substituted Keggin polyoxometalates (POM), [α-PVW11O40]4− (PVW11) and [α-PV2W10O40]5− (PV2W10), were prepared and characterized. PVW11@HKUST-1 and PV2W10@HKUST-1 were synthesized hydrothermally by self-assembly of HKUST-1 in the presence of the preformed POMs, [α-PVW11O40]4− and [α-PV2W10O40]5−, respectively. The two POM@MOF composites were characterized by X-ray diffraction, TGA, BET surface area analysis and FT-IR and Raman spectroscopy. The electronic structure of the POM@MOF materials and their respective constituents is surveyed using solid state UV-vis reflectance spectroscopy. The UV-vis spectra order the oxidizing strength of the POM constituents ([α-PV2W10O40]5− > [α-PVW11O40]4−) and reveal the distinct electronic structure of the POM@MOF materials obtained by synthetic encapsulation of mono- and di-vanadium substituted Keggin polyoxotungstates in HKUST-1. [ABSTRACT FROM AUTHOR]

Although an increasing number of people are now committed to pursuing a healthy diet, it remains unclear how mental health changes during this process. The present study aimed to examine the combined effect of healthy dietary intention and behavior on depression and anxiety across two sub‐studies. This study consisted of two parts: a cross‐sectional survey (Study 1) involving 1,433 college students and an 11‐day daily diary study (Study 2) with 117 college students. Polynomial regression and response surface analysis indicated that in cases of congruence, individuals' intention and behavior align at a high level and were associated with lower levels of depression and anxiety in the motivational phase but were not found similar association in the volitional phase. In cases of incongruence, individuals with high intention‐low behavior tend to experience lower levels of depression and anxiety in the motivational phase. However, individuals with high intention‐low behavior tend to experience higher levels of depression and anxiety in the volitional phase. These findings not only enrich the current understanding of diet and health but also contribute to the development of holistic strategies for promoting a healthy diet. [ABSTRACT FROM AUTHOR]

This study deals with the effect of Cu on hydroxyapatite (HAp) thin films on silicon substrates prepared by pulsed laser deposition (PLD) technique for Cu concentrations ranging from 0 to 0.8 wt.%. Fourier transform infrared spectroscopy and Raman spectroscopy provide additional evidence of HAp in the films, which exhibit characteristic HAp bands such as the 960 cm−1 phosphate ion band. The X‐ray diffraction patterns confirm the presence of HAp, without copper‐related peaks, suggesting that it is not incorporated into the HAp lattice, which is present as an amorphous phase. X‐ray photoelectron spectroscopy confirms the presence of Cu on the HAp thin films, possibly related to the adsorption of Cu2+ on HAp surfaces through electrostatic or interactions with (PO4)3− groups. Atomic force microscopy shows that the roughness of the films varies depending on the presence or absence of copper ions. Finally, density functional theory and kinetic Monte Carlo simulations explain the effects of atomic diffusion on roughness and HAp clustering. These changes correlate with the contact angle values, indicating the formation of hydrophobic films due to copper inclusions. [ABSTRACT FROM AUTHOR]

This paper investigates the development of an eco-friendly adhesive fortified with cerium dioxide nanoparticles (nano-CeO2), incorporating oxidized corn starch (OCS) and a Polyvinyl acetate (PVAc) emulsion. Initially, OCS was prepared through an oxidation reaction, and its chemical structural attributes were explored using FT-IR, XRD, DSC, viscosity, and carboxyl value analysis. Subsequently, the adhesive formulation (OCS-PVAc-CeO2) was synthesized, demonstrating substantial improvements in both strength and curing kinetics due to the inclusion of nano-CeO2, as confirmed by SEM surface morphology analysis. Laboratory-scale evaluations of this adhesive confirmed its suitability for the packaging industry due to its rapid curing process and enhanced mechanical properties. [ABSTRACT FROM AUTHOR]

This paper investigates the development of an eco-friendly adhesive fortified with cerium dioxide nanoparticles (nano-CeO2), incorporating oxidized corn starch (OCS) and a Polyvinyl acetate (PVAc) emulsion. Initially, OCS was prepared through an oxidation reaction, and its chemical structural attributes were explored using FT-IR, XRD, DSC, viscosity, and carboxyl value analysis. Subsequently, the adhesive formulation (OCS-PVAc-CeO2) was synthesized, demonstrating substantial improvements in both strength and curing kinetics due to the inclusion of nano-CeO2, as confirmed by SEM surface morphology analysis. Laboratory-scale evaluations of this adhesive confirmed its suitability for the packaging industry due to its rapid curing process and enhanced mechanical properties. [ABSTRACT FROM AUTHOR]

Spray drying is a widely utilized method in the pharmaceutical, food, and chemical industries for producing powdered products. However, a recurring challenge in this process is the persistent issue of surface stickiness, which diminishes product quality and operational efficiency. This paper examines the current trend of surface stickiness in spray drying and explores physicochemical approaches to mitigate fouling and enhance overall productivity. The stickiness is often attributed to the formation of lumps on drying chamber surfaces, adversely affecting the final product's characteristics. The paper reviews existing literature on the causes and consequences of surface stickiness, emphasizing the need for innovative strategies to address this challenge. Promising solutions are emerging in the form of physicochemical approaches, involving the modification of drying chamber materials, applying different operational approaches, optimization of process parameters, and the introduction of drying aids. Researchers aim to alter the surface properties of drying chamber components, minimizing particle and wall deposition to prevent surface stickiness. The present review also delves into the impact of various physicochemical factors on spray drying performance, including temperature, airflow dynamics, and formulation composition. Understanding these factors is crucial for developing effective strategies to reduce fouling and enhance overall productivity in spray drying processes. This review sheds light on the prevalent issue of spray drying surface stickiness and underscores the significance of physicochemical approaches in overcoming this challenge. By addressing stickiness issues through innovative strategies, researchers and industry professionals can improve the efficiency and reliability of spray drying processes, ultimately elevating the quality of powdered products in pharmaceutical, food, and chemical manufacturing. [ABSTRACT FROM AUTHOR]

Rationally designing distinct acidic and basic sites can greatly enhance performance and deepen our understanding of reaction mechanisms. In our current investigation, we studied the utilization of Brønsted acid sites within layered graphitic carbon nitride (g-C3N4) for the first time to enhance the rate of the Friedländer synthesis. The structural and surface analyses confirm the effective integration of -COOH and -SO3H groups into the g-C3N4 lattice. The surface-functionalized g-C3N4-CO-(CH2)3-SO3H exhibits a remarkable acceleration in quinoline formation, surpassing previously mentioned catalysts, and demonstrating notable recyclability under optimized mild reaction conditions. The heightened reaction rate observed over g-C3N4-CO-(CH2)3-SO3H is attributed to its elevated surface acidity. By probing the Friedländer reaction mechanism through surface characterization, examination of reaction intermediates, and investigation of substrate scope, we elucidate the pivotal role of Brønsted acid sites. This study constitutes a comprehensive exploration of metal-free heterogeneous catalysts for the Friedländer reaction, offering a unique contribution to the field. [ABSTRACT FROM AUTHOR]

Rationally designing distinct acidic and basic sites can greatly enhance performance and deepen our understanding of reaction mechanisms. In our current investigation, we studied the utilization of Brønsted acid sites within layered graphitic carbon nitride (g-C3N4) for the first time to enhance the rate of the Friedländer synthesis. The structural and surface analyses confirm the effective integration of -COOH and -SO3H groups into the g-C3N4 lattice. The surface-functionalized g-C3N4-CO-(CH2)3-SO3H exhibits a remarkable acceleration in quinoline formation, surpassing previously mentioned catalysts, and demonstrating notable recyclability under optimized mild reaction conditions. The heightened reaction rate observed over g-C3N4-CO-(CH2)3-SO3H is attributed to its elevated surface acidity. By probing the Friedländer reaction mechanism through surface characterization, examination of reaction intermediates, and investigation of substrate scope, we elucidate the pivotal role of Brønsted acid sites. This study constitutes a comprehensive exploration of metal-free heterogeneous catalysts for the Friedländer reaction, offering a unique contribution to the field. [ABSTRACT FROM AUTHOR]

Ternary bio-adsorbent was synthesized by using sisal fiber as a base with the integration of conductive polymer; polyaniline (PANI), supported with zero-valent iron nanoparticles by chemical activation with potassium hydroxide. The activation temperature impact on adsorption properties of Sisal fiber composite activated carbon was studied. The activation temperatures had a major effect on adsorption process as 100% removal efficiency was attained at 800 °C activated temperature. Scanning electron microscopy (SEM) was used for surface analysis of the adsorbent. Adsorption isotherms (Langmuir, Freundlich and Temkin) were examined and the negative values of 1 / n F demonstrated that the adsorption data does not match with Freundlich model for chemisorption. The pseudo second order and Elovich kinetics correlation coefficients for the retention of Fe and Cd to solid-phase interface at SF-800/NP/PANI (C) offered a better correlation for the bio-adsorption of Fe and Cd than pseudo first order kinetic. However, the pseudo second order kinetic attained a surpassing interaction for the bio-adsorption of Fe (0.989) than Cd (0.966); while the Elovich kinetic attained a surpassing interaction for the bio-adsorption of Cd (0.975) than Fe (0.945). The recovery and recycling stability of the bio-adsorbent composites were studied. [ABSTRACT FROM AUTHOR]

Within the scoop of environmental sustainability, the elaboration of efficient inhibitors using biomaterials was investigated. Beginning with careful extraction of lignin from raw Alfa fibers. Following this, the study examined the synthesis and characterization of a new generation of corrosion inhibitors based on clays and lignin biopolymer. A comprehensive characterization of powder samples sepiolite-lignin (SP-L) and bentonite-lignin (BN-L) was executed by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) analysis and scanning electron microscopy (SEM) images. Electrochemical impedance spectroscopy and potentiodynamic polarization measurements were conducted on carbon steel immersed in 3%NaCl solution containing SP-L and BN-L composites, showing an interesting inhibition efficiency of 92.0% and 90.2%, respectively. The surface characterization of carbon steel, subsequent to immersion in 3%NaCl solution without and with SP-L or BN-L was conducted using XRD, FT-IR and SEM coupled with energy-dispersive X-ray spectroscopy analysis. Interestingly, the results of the blank sample revealed a deposition of corrosion products; mainly FeO(OH), Fe3O4 and iron carbonate (FeCO3), while SP-L and BN-L samples revealed an organic layer adsorbed onto the CS surface acting as a protective barrier. [ABSTRACT FROM AUTHOR]

ABSTRACT The corrosion product competition and transformation process of J55 under an O2/CO2 environment in the temperature range of 50–350°C and 0–1 MPa oxygen partial pressure range, respectively, were studied using electrochemical and surface analysis techniques as well as thermodynamic calculations to determine its corrosion rate change law and pitting corrosion phenomenon. This study demonstrates that the uniform corrosion rate of J55 with increasing temperature shows a trend of first increasing, then decreasing, and finally increasing. The transformation of its corrosion products, from FeCO3 into Fe3O4, is consistent with the altering corrosion rate law with increasing temperatures. J55 corrodes faster at 350°C as the O2 partial pressure increases. When the O2 partial pressure is low, the predominant kind of corrosion product that is obtained is FeCO3; when the O2 partial pressure exceeds 0.2 MPa, all corrosion products are transformed into iron oxides. As the oxygen partial pressure increases, J55's corrosion product film becomes increasingly less protective of the substrate, making the substance more vulnerable to corrosion reactions. [ABSTRACT FROM AUTHOR]

Fouling, the unwanted accumulation of marine organisms and debris on submerged surfaces, is a pervasive problem in marine environments as it can have significant economic, environmental, and ecological consequences impacting marine industries. The present work offers a facile, low cost and eco-friendly method for developing antifouling coatings suitable for marine applications. A novel coating formulation based on reduced graphene oxide incorporated titania–silica nanocomposite (TS-RGO) was synthesized successfully using a sol–gel method. The structural, morphological, and functional features of the synthesized nanocomposites were evaluated using different characterization studies such as X-ray diffraction analysis, UV-visible spectral analysis, Fourier transform infrared spectral analysis, Raman analysis, BET surface area analysis, and scanning electron microscopy analysis. The functional nanocomposites were made into coatings of different compositions and their antifouling properties against E. coli, marine bacteria, marine algae, and freshwater algae were investigated in detail. Antifouling studies performed with freshwater and marine organisms show that the developed TS-RGO nanocomposite and its coating possess good antifouling properties. It was observed that the algal/bacterial colonies on the TS-RGO coated substrates were significantly less numerous than those on the uncoated substrates from the field experiments conducted at the Beypore Port, Calicut, Kerala. Swelling and degradation studies performed on the nanocomposite coatings in the presence of artificial seawater revealed the stability and durability of the functional coatings. Thus, the results obtained in the present work indicated the suitability of the synthesized graphene oxide incorporated titania–silica nanocomposites as antifouling agents for marine applications. [ABSTRACT FROM AUTHOR]

Background: Analytical Quality by Design (AQbD) has emerged as a pivotal paradigm in the realm of analytical chemistry, revolutionizing the approach to method development and validation. This innovative strategy integrates principles of Quality by Design (QbD) into analytical procedures, aiming to ensure the quality and robustness of analytical methods. The traditional approach to method development often involves a trial-and-error process, where parameters are adjusted until satisfactory results are obtained. However, this approach can be time-consuming, resource-intensive, and may lack reproducibility. AQbD addresses these challenges by providing a systematic framework for method development that emphasizes understanding the relationship between critical process parameters (CPPs) and critical quality attributes (CQAs). Discussion: Analytical Quality by design (AQbD) presents an innovative approach to creating and validating analytical procedures, aimed at achieving quality measurements within the method operable design region (MODR). The QbD approach to analytical development is proactive, methodical, and risk-based significantly helps in acquiring an in-depth knowledge of how critical process parameters (CPPs) affect analytical performances, measured by critical quality attributes (CQAs). Experiment design (DoE) is an essential part of QbD, functioning to carry out the response surface analysis and screening process, and ultimately to enable the definition of the multidimensional region of the successful operating ranges of the CPPs, known as the design space (DS). The purpose of this article is to offer a thorough description of the QbD approach's method development process and its implementation in analytical procedure validation, to produce high-quality output, employing statistical analysis in conjunction with other designing tools. Conclusion: Analytical Quality by design (AQbD) offers a systematic and proactive approach to method development in analytical procedures. By focusing on method resilience and incorporating statistical analysis and experiment design (DoE), AQbD enables the production of high-quality outputs, while minimizing out of trend (OOT) and out of specification (OOS) results. This innovative strategy enhances the reliability and reproducibility of analytical methods, ultimately leading to improved outcomes across various industries. [ABSTRACT FROM AUTHOR]

This study identifies and characterizes a second polymorph (Poly‐II) of quinoline‐4‐carbaldoxime (HQ), isolated from an acetone‐acetonitrile mixture. Poly‐II was compared to the previously known Poly‐I using PXRD, DSC, IR, and Raman spectroscopy. Poly‐I forms a 1D supramolecular assembly, whereas Poly‐II exhibits a 2D assembly with additional hydrogen bonds. Hirshfeld surface analysis reveals the presence of different non‐covalent interactions in Poly‐I and Poly‐II, and atom‐in‐molecule (AIM) analysis identifies their strength. AIM analysis, along with Espinosa's relation, was used to calculate the strength of O─H···N and C─H···N interactions in Poly‐I and Poly‐II. The values are −30.0 and −6.17 kJ/mol for Poly‐I, whereas the values for Poly‐II are −36.18 and −3.66 kJ/mol. The plane wave periodic DFT calculations determined the lattice energies of Poly‐I and Poly‐II to be −1.52 and −1.53 eV, respectively, indicating that both polymorphs have comparable stability. The crystal parameters of Poly‐I and Poly‐II obtained from theoretical simulations and the experiment are comparable, indicating the similar stability of Poly‐I and Poly‐II. Computational simulations confirmed experimental data, showing both polymorphs have similar stability and melting points despite different unit cell volumes. [ABSTRACT FROM AUTHOR]

We aimed to describe facial directional asymmetry (DA) in individuals with different manifestations of laterality. Due to the overlap between brain and face development, a relationship between the manifestation of brain laterality and DA is hypothesised. These findings could clarify the relationship between the brain and facial phenotype and help to plan facial or oral motor rehabilitation. The DA of 163 healthy individuals was assessed by two complementary 3D methods: landmark and polygonal surface analysis using colour-coded maps. Handedness was assessed using the Edinburgh Handedness Inventory, while chewing side and eye preferences were self-reported. The results showed a similar DA pattern regardless of sex and laterality (the right-sided protrusion of the forehead, nose, lips, and chin) and a slightly curved C-shape of the midline in landmark analysis. A relationship between lateralized behaviours and DA was found only in males, in females the DA pattern was more homogenous. Right-handed individuals and right-side chewers showed a protrusion of the right hemiface. Males, left-handed and left-side chewers, manifested a protrusion of the left lateral hemiface. We suggest that these specific differences in males may be due to their typically higher level of brain asymmetry. No apparent relationship was found between eyedness and DA. [ABSTRACT FROM AUTHOR]

Summary Monitoring and localizing molecules on living plants is critical for understanding their growth, development and disease. However, current techniques for molecular imaging of living plants often lack spatial information or require tedious pre‐labelling. Here, we proposed a novel molecular imaging platform that combines sliver nanowire‐doped Ti3C2 MXene (Ag NWs@MXene) flexible film substrate with laser desorption/ionization mass spectrometry imaging (AMF‐LDI‐MSI) to study the spatial distribution of biomolecules on the surface of living plants. This platform overcomes the MSI challenges posed by difficult‐to‐slice plant tissues (e.g., tough or water‐rich roots and fragile flowers) and enables precisely transfer and visualize the molecule. Comparisons of the measurement results to those from matrix‐assisted LDI‐MSI (MALDI‐MSI) technology demonstrate the accuracy and reliability of the platform. Biocompatibility evaluations indicated that the platform without observable adverse effects on the health of living plants. The distribution of growth and disease‐associated signalling molecules, such as choline, organic acids and carbohydrates, can be in situ non‐destructively detected on the surfaces of living plants, which is important for tracking the health of plants and their diseased areas. AMF‐LDI‐MSI platform can serve as a promising tool for label‐free, in situ and non‐destructive monitoring of functional biomolecules and plant growth from a spatial perspective. [ABSTRACT FROM AUTHOR]

In the title compound, C16H13Cl4N3, the dihedral angle between the benzene rings of the dichlorophenyl and dimethylaniline groups is 50.85 (13)°. The central –N=N– unit shows an E configuration. In the crystal, molecules form parallel layers to the (100) plane by C—H···π and face-to-face π-π [centroid-to-centroid distances = 4.0538 (17) and 4.0537 (17) Å] interactions. These layers are connected by Van der Waals interactions to stabilize the crystal structure. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from Cl···H/H···Cl (36.4%), H···H (23.3%) and C···H/H···C (15.2%) contacts. [ABSTRACT FROM AUTHOR]

As a typical optical hard and brittle material, the efficient machining methods of glass-ceramic have always been a research hotspot. Based on previous research, this article conducted surface damage analysis on glass-ceramic using in-situ laser-assisted machining (LAM) orthogonal experimental results, and summarized that the surface damage of glass-ceramic mainly includes scratches, pits, and brittle fracture. Surface analysis confirmed that in-situ LAM can effectively reduce cutting forces and improve surface quality compared to conventional cutting. The artificial neural network (ANN) and genetic algorithm (GA) were used to fit and train and conduct multi-objective optimization for the data from in-situ LAM orthogonal experiments with resultant cutting force and surface roughness as eigenvalues. The Pareto optimal front curve with multiple groups of optimal solutions was obtained through multi-objective optimization using GA. The actual in-situ LAM experimental values were compared with the predicted values in the Pareto front, the relative error of the resultant force and the relative error of the surface roughness are both very small. In-situ LAM experiments based on response surface methodology (RSM) with surface roughness as the characteristic value were conducted. The optimal machining parameters for RSM optimization, as well as the minimum values for resultant force and surface roughness were obtained. Through comparative analysis, it was found that RSM has better multi-objective optimization performance than GA. Research content of this article provides reference and guidance for the multi-objective optimization analysis method of hard and brittle materials such as glass-ceramic after LAM. [ABSTRACT FROM AUTHOR]

A case of binuclear manganese complex [Mn2 (L)4 (phen)2 (H2 O)2] (1) was synthesized under solvothermal conditions with 2-naphthalic acid (HL) and 1,10-phenanthrenoline (phen) as ligands and manganese carbonate as the metal source. Complex 1 was characterized by single-crystal X-ray diffraction, elemental analysis, fourier transform infrared spectroscopy, powder X-ray diffraction, and thermogravimetric analysis. single-crystal X-ray diffraction shows that complex 1 belonged to the triclinic crystal system P1 space group and the crystal cell parameters are a = 0. 769 89(5) nm, b =1. 175 86(5) nm, c =1. 668 30(9) nm, and α = 107. 074(5)°,β = 96. 167(5)°,γ = 106. 901(5)°. The asymmetric unit consists of a manganese ion, two 2-naphthoate anions, one 1,10-phenanthroline ligand and one water molecule, and Mn(II) atom is in a distorted octahedral configuration. The asymmetric units are bridged by carboxyl-oxygen atoms to form a dinuclear structure and then the binuclear structures are linked into a 2D supramolecular structure through π...π stacking interactions. The results of fluorescence spectroscopy show that complex 1 has good fluorescence performance and the maximum emission wavelength is 416 nm (λex =302 nm). Thermogravimetric analysis shows that complex 1 remains stable to 117 ℃, and then begins to lose water of 3. 18%, the structure after dehydration can stabilize at 223 ℃, after which the organic framework begins to collapse. Hirshfeld surface analysis is used to study the interaction between molecules. [ABSTRACT FROM AUTHOR]

To meet the needs of developing efficient extractive materials alongside the evolution of miniaturized sorbent–based sample preparation techniques, a mesoporous structure of g-C3N4 doped with sulfur as a heteroatom was achieved utilizing a bubble template approach while avoiding the severe conditions of other methods. In an effort to increase the number of adsorption sites, the resultant exfoliated structure was then modified with thymol-coumarin NADES as a natural sorbent modifier, followed by introduction into a nylon 6 polymer via an electrospinning process. X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, field-emission scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and Brunauer–Emmett–Teller (BET) surface area analysis validated S-doped g-C3N4 and composite production. The prepared electrospun fiber nanocomposite, entailing satisfactory processability, was then successfully utilized as a sorbent in on-chip thin film micro-solid-phase extraction of non-steroidal anti-inflammatory drugs (NSAIDs) from saliva samples prior to liquid chromatography–tandem mass spectrometry (LC–MS/MS) analysis. Utilizing a chip device, a thin film μ-SPE coupled with LC–MS/MS analysis yielded promising outcomes with reduced sample solution and organic solvents while extending lifetime of a thin film sorbent. The DES-modified S-doped g-C3N4 amount in electrospun was optimized, along with adsorption and desorption variables. Under optimal conditions, selected NSAIDs were found to have a linear range of 0.05–100.0 ng mL−1 with an R2 ≥ 0.997. The detection limits were ranged between 0.02 and 0.2 ng mL−1. The intra-day and inter-day precisions obtained were less than 6.0%. Relative recoveries were between 93.3 and 111.4%. [ABSTRACT FROM AUTHOR]

Ultrasonic technology has drawn extensive interests for its great potential in marine antifouling applications. However, its effects on the adhesion behavior of marine fouling organisms on marine structures remain underexplored. This work investigated how ultrasonic treatment impacted the adhesion of Pseudoalteromonas on a gel-like marine epoxy primer. And the process parameters for ultrasonic treatment were optimized using response surface analysis with Design-Expert software 11. The results revealed that ultrasonic treatment disrupted the cellular structure of Pseudoalteromonas, causing the deformation and fragmentation of the cell membrane, leading to bacterial death. Additionally, ultrasonic treatment reduced the particle size and Zeta potential value of Pseudoalteromonas, which disrupted the stability of bacterial suspensions. It also increased the relative surface hydrophobicity of Pseudoalteromonas cells, resulting in a reduction in adhesion to the gel-like marine epoxy primer. This study demonstrated that ultrasonic treatment significantly disturbed the adhesion behavior of microorganisms like Pseudoalteromonas on the gel-like marine epoxy primer, which provided an effective approach for controlling marine biofouling. [ABSTRACT FROM AUTHOR]

The exchange of energy and water fluxes between the Earth's surface and the atmosphere is crucial to a series of processes that impact human life. Noteworthy examples are agriculture yields, water availability, intensity and extent of droughts and the ability of ecosystems to provide services to society. The relevance of these processes has motivated the Satellite Application Facility on Land Surface Analysis (LSA SAF) programme to set up an operational framework to estimate—among other variables—evapotranspiration (ET) and surface energy fluxes (SEF) on the basis of observations by the Meteosat Second Generation (MSG) satellite. The LSA SAF programme has recently launched the reprocessing of the ET and SEF datasets on the basis of the most recent version of the algorithm and homogenous forcing datasets. This article features the resulting ET/SEF dataset, a Data Record that encompasses the period from the start of the operational life of the MSG satellite (2004) till 2020 and covers the field of view of the MSG satellite (i.e. Europe, Africa and Eastern South America). Details on the algorithm and the datasets driving the ET/SEF estimates are also provided as well as a quality assessment. [ABSTRACT FROM AUTHOR]

In this work, leaves of Silybum marianum (L.) Gaertn were extracted by a one-step extraction method using ethanol as a solvent, and the Silybum marianum (L.) Gaertn extract (SMGE) was firstly employed as a green corrosion inhibitor for carbon steel in 0.5 mol/L H2SO4. The corrosion inhibition performance was studied using weight loss and electrochemical methods, and the anti-corrosion mechanism of SMGE is further analyzed through some surface characterizations and theoretical calculations. The results indicate that SMGE can act as a mixed-type corrosion inhibitor and possess superior corrosion inhibition performance for carbon steel in H2SO4 solution, and the optimum corrosion inhibition efficiency reached 93.06% at 800 ppm SMGE combined with 60 ppm KI. The corrosion inhibition efficiency increased with the rising inhibitor concentration. Surface characterizations illustrated that the inhibitor could physico-chemically adsorb on a metal surface, forming a hydrophobic, protective film. [ABSTRACT FROM AUTHOR]

This paper investigates the ability of a relatively low cost, commercially available uncrewed aerial vehicle (UAV), the DJI Mavic 3 Multispectral, to perform cryospheric research. The performance of this UAV, where applicable, is compared to a similar but higher cost system, the DJI Matrice 350, equipped with a Micasense RedEdge-MX Multispectral dual-camera system. The Mavic 3 Multispectral was tested at three field sites: the Lemon Creek Glacier, Juneau Icefield, AK; the Easton Glacier, Mt. Baker, WA; and Bagley Basin, Mt. Baker, WA. This UAV proved capable of mapping the spatial distribution of red snow algae on the surface of the Lemon Creek Glacier using both spectral indices and a random forest supervised classification method. The UAV was able to assess the timing of snowmelt and changes in suncup morphology on snow-covered areas within the Bagley Basin. Finally, the UAV was able to classify glacier surface features using a random forest algorithm with an overall accuracy of 68%. The major advantages of this UAV are its low weight, which allows it to be easily transported into the field, its low cost compared to other alternatives, and its ease of use. One limitation would be the omission of a blue multispectral band, which would have allowed it to more easily classify glacial ice and snow features. [ABSTRACT FROM AUTHOR]

Chemical polishing or chemo‐mechanical polishing is crucial as a last step of surface preparation to remove the damaged layer and contaminants from the surface of CdZnTe crystals. The bromine–methanol solution is widely used for this purpose. However, bromine–methanol solution enriches the surface with Te and results in poor performance of CdZnTe crystals. In this study, the effect of the chemical polishing with 5% bromine–methanol solution on the surface and at the interface is investigated and it is demonstrated that etching duration strongly influences surface stoichiometry and interface contaminants. The evolution of the surface topography with etching and chemical changes are presented. It is shown that after 90 s etching/polishing, subsurface damage is removed and Te enrichment is minimum. Moreover, interface layer thickness is the smallest for 90 s etching duration. It is presented that further increase in the etching duration disturbs the surface stoichiometry and interface depth. It also calculated that 90 s of etching shows low interface barrier and symmetrical current–voltage curve. [ABSTRACT FROM AUTHOR]

Metal–organic frameworks (MOFs) have garnered significant attention in recent years owing to their exceptional properties. Understanding the intricate relationship between the structure of a material and its properties is crucial for guiding the synthesis and application of these materials. (Scanning) Transmission electron microscopy (S)TEM imaging stands out as a powerful tool for structural characterization at the nanoscale, capable of detailing both periodic and aperiodic local structures. However, the high electron‐beam sensitivity of MOFs presents substantial challenges in their structural characterization using (S)TEM. This paper summarizes the latest advancements in low‐dose high‐resolution (S)TEM imaging technology and its application in MOF material characterization. It covers aspects such as framework structure, defects, and surface and interface analysis, along with the distribution of guest molecules within MOFs. This review also discusses emerging technologies like electron ptychography and outlines several prospective research directions in this field. [ABSTRACT FROM AUTHOR]

Black germanium (Ge) exhibits exceptional light absorption, holding significant promise for optoelectronic applications. However, achieving self‐powered photodetection performance in black Ge is challenging due to its high surface recombination rate. Herein, this challenge is addressed by demonstrating self‐powered Graphene (Gr)/black‐Ge Schottky photodiodes, achieved through simultaneous nanotexturing and high‐quality self‐passivation. This approach involves utilizing reactive ion etching with Cl2 and BCl3 to achieve Cl‐passivated black Ge. Optical analysis reveals excellent optical characteristics in both Cl2‐treated and BCl3‐treated samples, including a high aspect ratio of 1.9 and a low reflectance of 1.5%. Notably, the Cl2‐treated black Ge exhibits a higher carrier lifetime of 20.4 µs compared to the 11.7 µs lifetime of the BCl3‐treated black Ge, attributed to the self‐passivation induced by Cl2 plasma, effectively mitigating defects. Surface composition analysis further confirms the substantial role of Cl in passivation. Significantly, these improved properties translate into notable advancements in device performance, including an enhancement in responsivity from 21 to 276 mA W−1 when compared to planar Gr/Ge devices. These findings underscore the potential of Cl2 RIE for developing high‐performance Ge‐based optoelectronic devices. [ABSTRACT FROM AUTHOR]

The title compound, [Sn(C6H5)Cl3(C12H8N2)], which was obtained by the reaction between 1,10-phenanthroline and phenyltin trichloride in methanol, exhibits intramolecular hydrogen-bonding interactions involving the chlorine and hydrogen atoms. Crystal cohesion is ensured by intermolecular C—H...Cl hydrogen bonds, as well as Y—X...π and π-stacking interactions involving three different aromatic rings with centroid–centroid distances of 3.6605 (13), 3.9327 (14) and 3.6938 (12) A˚ ]. Hirshfeld surface analysis and the associated two-dimensional fingerprint plots reveal significant contributions from H...H (30.7%), Cl...H/H...Cl (32.4%), and C...H/H...C (24.0%) contacts to the crystal packing while the C...C (6.2%), C...Cl/Cl...C (4.1%), and N...H/ H...N (1.7%) interactions make smaller contributions. [ABSTRACT FROM AUTHOR]

The benzimidazole moiety in the title molecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H...O hydrogen bonds link the molecules into a network structure. There are noμ-μinteractions present but two weak C—H...π(ring) interactions are observed. A Hirshfield surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (62.0%), H...C/ C...H (16.1%), H...N/N...H (13.7%) and H...O/O...H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title salt, C7H8N3 + ·C7H5O6S- comprises two 1,3- dihydro-2H-benzimidazol-2-iminium cations and two 2-hydroxy-5-sulfobenzoate anions (Z' = 2). In the crystal, the molecules interact through N—H...O, O—H...O hydrogen bonds and C—O...π contacts. The hydrogen bonding interactions lead to the formation of layers parallel to (101). Hirshfield surface analysis revealed that H...H contacts contribute to most of the crystal packing with 38.9%, followed by H...O contacts with 36.2% [ABSTRACT FROM AUTHOR]

The two molecules in the asymmetric unit of the title compound, C23H24N2O2S, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and intermolecular C—H...O hydrogen bonds are responsible for the cohesion of the crystal packing. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis. The molecular structure optimized by density functional theory (DFT) at the B3LYP/6–311++G(d,p) level is compared with the experimentally determined molecular structure in the solid state. [ABSTRACT FROM AUTHOR]

In the title compound, C27H19O3N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C—O—C—C torsion angle in the benzyloxy benzene fragment is 179.1 (2)°. In the crystal, the molecules are linked by weak C—H...O interactions forming S(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H...H (32.4%) and C...H/H...C (37.0%) contacts. [ABSTRACT FROM AUTHOR]

The crystal structure of the title compound C20H17NO2S features hydrogenbonding and C—H...π interactions. Hirshfeld surface analysis revealed that H...H, C...H/H...C and O...H/H...O interactions make a major contribution to the crystal packing. Docking studies were carried out to determine the binding affinity and interaction profile of the title compound with EGFR kinase, a member of the ErbB family of receptor tyrosine kinases, which is crucial for processes such as cell proliferation and differentiation. The title compound shows a strong binding affinity with EGFR kinase, with the most favourable conformation having a binding energy of 8.27 kcal mol 1 and a predicted IC50 of 870.34 nM, indicating its potential as a promising candidate for targeted lung cancer therapy. [ABSTRACT FROM AUTHOR]