Component Of Free Energy Research Articles

Investigation of orientation behavior of nematic liquid crystals on UV-irradiated polyimide films

Abstract The orientation mechanism of liquid crystals (LCs) on surfaces remains unclear, despite several methods for controlling pretilt angles. This study investigates the relationship between the surface condition of polyimide films, whose pretilt angles can be controlled by UV dose, and LC orientation behavior. Absorbance at wavelength of 200 nm and 260 nm significantly decrease, while thickness reduces approximately 4 nm. A rubbing treatment further decreases the thickness by approximately 2 nm. Atomic force microscopy confirmed the change in molecular conformation by UV-irradiation and rubbing treatment. The dispersive and polar components of the surface free energy of UV-irradiated polyimide films are evaluated, it’s found that only the polar component changes with UV dose. Additionally, we confirm that the alignment of LCs transitions from homeotropic to planar with increased UV irradiation, demonstrating that pretilt angle distribution can be spatially controlled. These results contribute to establishing a photoalignment method for pretilt angle control.

Comparative study of surface preparation for paint adhesion on CF-PEKK composites: Plasma, Chemical, and Flame treatment

Polyether ketone-ketone (PEKK) is a high-performance thermoplastic, and its fiber composites have various engineering applications. Fiber reinforced composites in long-term applications require a protective layer of coatings to avoid environmental degradation. In this work, the surface energy of carbon fiber-PEKK composites was modified by flame, chemical, and plasma treatments to improve paint adhesion. A detailed study was carried out to understand the physical, morphological, and chemical surface characteristics due to different surface treatments. We found through XPS that highly active surface functionalities (− C-Ȯ/−C = Ȯ) due to oxidation at the ketone/ether groups were for surface adhesion. In support of the enhanced surface functionality, we have also evaluated the wetting behavior of paint with respect to different treated surfaces using drop shape analyzer and found that the polar component of the surface free energy increased for all treatments compared to pristine. Surface crystallinity after surface treatment was assessed using XRD; flame and plasma showed reduced surface crystallinities (25.92 % and 38.18 %, respectively), compared to pristine (46.78 %), and yielded a good adherend for coatings. Surfaces with good wettability and functionalities show good adhesion between the paint and PEKK composites as found through adhesion tests following ASTM D3359. The findings demonstrate that plasma surface treatment outperformed flame and chemical treatments in terms of adhesion of the paint to the surface.

Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation

GRK5 holds a pivotal role in cellular signaling pathways, with its overexpression in cardiomyocytes, neuronal cells, and tumor cells strongly associated with various chronic degenerative diseases, which highlights the urgent need for potential inhibitors. In this study, multiclass classification-based QSAR models were developed using diverse machine learning algorithms. These models were built from curated compounds with experimentally derived GRK5 inhibitory activity. Additionally, a pharmacophore model was constructed using active compounds from the dataset. Among the models, the SVM-based approach proved most effective and was initially used to screen DrugBank compounds within the applicability domain. Compounds showing significant GRK5 inhibitory potential underwent evaluation for key pharmacophoric features. Prospective compounds were subjected to molecular docking to assess binding affinity towards GRK5's key active site amino acid residues. Stability at the binding site was analyzed through 200 ns molecular dynamics simulations. MM-GBSA analysis quantified individual free energy components contributing to the total binding energy with respect to binding site residues. Metadynamics analysis, including PCA, FEL, and PDF, provided crucial insights into conformational changes of both apo and holo forms of GRK5 at defined energy states. The study identifies DB02844 (S-Adenosyl-1,8-Diamino-3-Thiooctane) and DB13155 (Esculin) as promising GRK5 inhibitors, warranting further in vitro and in vivo validation studies.

Simulation of Shear and Tensile Fractures Using Ductile Phase Field Modelling with the Calibration of P Wave Velocity Measurement and Moment Tensor Inversion

The appropriate understanding and formulation of rock discontinuities via FEM is still challenging for rock engineering, as continuous algorithms cannot handle the discontinuities in rock mass. Also, different failure modes of rock samples, containing tensile and shear failure, need to be computed separately. In this study, a novel double-phase field damage model was introduced with two independent phase field damage variables. The construction of the proposed model follows the thermodynamics framework from the overall Helmholtz free energy, with elastic, plastic and surface damage components. The proposed model is calibrated via traditional damage variables, based on ultrasonic wave velocity measurement and acoustic emission monitoring, and both show great consistency between simulation results and laboratory observations. Then the double-phase field damage model is applied to COMSOL software to simulate microcrack propagation in a pre-fractured rock sample. Both lateral and wing cracks are observed in this study, manifested as shear- and tensile-dominated cracks. We also observed different microcracking mechanisms in the proposed numerical models, such as tensile and shear cracking, the influence of plastic strain and the percolation between tensile and shear microcracks. Overall, this study provides valuable insights into the mechanics of microcracking in rocks, and the proposed model shows promising results in simulating crack propagation.

Wetting Behavior Driven by Surface Morphology Changes Induced by Picosecond Laser Texturing.

The laser surface texturing (LST) technique has recently been used to enhance adhesion bond strength in various coating applications and to create structures with controlled hydrophobic or superhydrophobic surfaces. The texturing processing parameters can be adjusted to tune the surface's polarity, thereby controlling the ratio between the polar and dispersed components of the surface free energy and determining its hydrophobic character. The aim of this work is to systematically select appropriate laser and scan head parameters for high-quality surface topography of metal-based materials. A correlation between texturing parameters and wetting properties was made in view of several technological applications, i.e., for the proper growth of conformal layers onto laser-textured metal surfaces. Surface analyses, carried out by scanning electron microscopy and profilometry, reveal the presence of periodic microchannels decorated with laser-induced periodic surface structures (LIPSS) in the direction parallel to the microchannels. The water contact angle varies widely from about 20° to 100°, depending on the treated material (titanium, nickel, etc.). Nowadays, reducing the wettability transition time from hydrophilicity to hydrophobicity, while also changing environmental conditions, remains a challenge. Therefore, the characteristics of environmental dust and its influence on the properties of the picosecond laser-textured surface (e.g., chemical bonding of samples) have been studied while monitoring ambient conditions.

Acid-base properties and modeling by quantum chemistry of adhesion interactions at the interface of thermoplastic-aluminum systems

Thermoplastic-aluminum systems are used in the manufacture of corrosion-resistant lightweight constructions in aerospace and automotive industries. The adhesion strength of such systems is determined by the mechanism of adhesion interaction. In this article, adhesion interactions between the surfaces of polyethylene terephthalate, poly(propylene carbonate), poly(methyl methacrylate), polystyrene, polypropylene and aluminum were studied to identify a correlation between the acid-base properties of the studied surfaces, the mechanism of adhesion interaction and energy characteristics in thermoplastic-aluminum systems using experimental and theoretical approaches. The experimental approach consisted of finding the values of the free surface energy components, the acidity parameters of thermoplastics and aluminum by the E.J. Berger and van Oss-Chaudhuery-Good methods. The theoretical approach consisted of the study of adhesion interactions in thermoplastic-aluminum systems using the quantum chemistry method B3LYP-GD3/6-31G(d,p). It was theoretically established the functional groups to be the active sites on the thermoplastics surface. At the same time, the strongest adhesion interaction is manifested in systems formed by a carbonyl oxygen atom.The experimental values of the components of the free surface energy of thermoplastics and aluminum are in good agreement with the theoretical values of the energy and force of the adhesion interaction of the systems under consideration.

Acrylonitrile‐butadiene‐lignin thermoplastic rubber adhesive for enhanced metal‐to‐metal joining

AbstractWith the growing requirement for lightweight structural materials in automotive, aerospace, and infrastructure applications, multi‐material joints made with adhesive have attracted intense research interest. Commercial thermoset adhesives are one‐time cures, and difficult to disassemble the bonded components for repair and recycling. Our prior work with a thermoplastic acrylonitrile‐butadiene‐lignin rubber (ABL) addresses this sustainability/recycling challenge, but the adhesive exhibits deficient joining strength compared to standard thermosets. Here, we modify the ABL matrix by loading particulate fillers to enhance its modulus and toughness. The goal is to manufacture a cure‐free thermoplastic adhesive system with a simple dispensing protocol and characteristic ductility combined with a high yield stress for improved shear strength of a bonded joint. Fumed silica (FS) and epoxidized glass spheres (EGS) were used as fillers in the ABL to promote the dispersion of lignin particles that tailored the functionalities and free energy components of the adhesive surface. With optimal loading of FS (5 wt%) and EGS (30 wt%) in the ABL adhesive matrix, the lap‐shear strength of the bonded aluminum joint was elevated by 128%, compared to the neat ABL, reaching 21 MPa, which is 90% of the performance of a commercial epoxy‐based adhesive.Highlights A partly renewable filler‐toughened thermoplastic adhesive has been developed. This thermoplastic gives nearly equivalent performance of adhesively bonded aluminum joint compared to standard thermosets. Experimental and simulation data help understand the adhesive reinforcing mechanism by the fillers.

Development of superior chitosan–EDTA microparticles as an adsorbent base for solidifying the self-emulsifying drug delivery systems

BackgroundThe present study focused on developing a superior adsorbent carrier (microparticles) to solidify the self-emulsifying drug delivery system. The two approaches, solvent evaporation and spray drying, were explored to synthesize the microparticles using chitosan (CH) and EDTA disodium. The 32 full factorial design was applied to optimize the microparticle process produced by both methods.ResultsThe various characterization evaluations of the microparticles revealed amide linkages between the CH and EDTA disodium, and XRD results showed that microparticles were amorphous. The SE-CHEM (C2) and SD-CHEM (Y1) optimized microparticles were free-flowing and had percentage yield (%), 96 ± 1.2 and 58 ± 1.1, zeta potential (mV), 9 ± 0.44 and 4 ± 0.13, and particle size (μm), 3 ± 0.57 and 2 ± 0.4, respectively. SEM images showed uneven surfaces with wide void spaces and flaky texture for optimized microparticles Y1 and C2, respectively. The SE-CHEM (C2) had an oil adsorption capacity (OAC %) of 46 ± 0.54 and 60 ± 0.77, and oil desorption capacity (ODC %), 38 ± 0.65 and 56 ± 0.86, for Labrafac and Cremophor RH 40, respectively. The SD-CHEM (Y1) had an oil adsorption capacity (OAC %) of 59 ± 0.71 and 68 ± 0.39, and oil desorption capacity (ODC %), 54 ± 0.11 and 65 ± 0.74, for Labrafac and Cremophor RH 40, respectively. In the surface free energy components analysis, the SE-CHEM (C2) had an enhanced dispersive component [γLW (mJ/m2)] of 32 ± 0.68 and 37 ± 0.47 for Labrafac and Cremophor RH 40, respectively. The SD-CHEM (Y1) had an enhanced dispersive component [γLW (mJ/m2)] of 48 ± 0.7 and 52 ± 0.41 for Labrafac and Cremophor RH 40, respectively. The SE-CHEM (C2) had enhanced dynamic advancing contact angles [θa (°)] of 75 ± 0.19 and 78 ± 0.75 for Labrafac and Cremophor RH 40, respectively. The SD-CHEM (Y1) had enhanced dynamic advancing contact angles [θa (°)] of 74 ± 0.6 and 80 ± 0.21 for Labrafac and Cremophor RH 40, respectively.ConclusionAll the findings indicate that the microparticles have superior characteristics to serve as the adsorbent base for solid self-emulsifying drug delivery systems.

Preparation of bioactive film based on chitosan and essential oils mixture for enhanced preservation of food products

Recently, the concept of biodegradable and bioactive packaging and surface coating has become a trend. In this work, the bioactive films of chitosan were elaborated following the casting method. Contrary to the films containing the Cinnamomum zeylanicum Blume, Thymus satureioides Cosson, and Syzygium aromaticum essential oils (EOs) mixtures, the control film was thin, colorless, and showed high moisture content, swelling degree, and elongation at break. Concerning the physicochemical parameters, the incorporation of the EOs mixtures minimized the hydrophobicity of the material (θw < 65°) and modified randomly its surface free energy components (γ−; γ+; γLW). The theoretical prediction of Aspergillus sp. and Rhizopus sp. adherence to the chitosan-based films was relatively correlated to the experimental results (r = −0.601). The latter showed that 6.80 % and 19.02 % of the control film surface was covered by Aspergillus sp. and Rhizopus sp. spores, respectively. In contrast, no fungal adherence was noticed in the case of the film incorporating the triple EOs mixture. These promising results revealed that chitosan film containing C. zeylanicum, T. satureioides, and S. aromaticum EOs mixtures could be utilized as a surface coating or bioactive packaging in the food industry.

Investigation and drug design for novel molecules from natural products as inhibitors for controlling multiple myeloma disease using in-silico tools

Multiple myeloma (MM) is a disease that causes plasma cell growth in the bone marrow and immune globulin buildup in blood and urine. Despite recent advances in MM therapy, many still die due to its high mortality rate. A study using computational simulations analyzed 100 natural ingredients from the SANC database to determine if they inhibited the IgH domain, a known cause of multiple myeloma. Natural component Diospyrin inhibited the IgH enzyme with the best binding energy of −10.3 kcal/mol and three carbon-hydrogen bonds, followed by Parviflorone F complex with a binding energy of −10.1 kcal/mol and two conventional-hydrogen bonds. As a result, the Molecular Dynamic simulation was used to test the stability of the two complexes. During the simulation, the Diospyrin molecule dissociated from the protein at roughly 67.5 ns, whereas the Parviflorone F molecule stayed attached to the protein throughout. The latter was the subject of the investigation. The analysis of the production run data revealed that the Parviflorone F molecule exhibits a variety of conformations within the binding pocket while keeping a relatively constant distance from the protein’s center of mass. The analysis of the production run data revealed that the Parviflorone F molecule exhibited a variety of conformations within the binding pocket while keeping a relatively constant distance from the protein’s center of mass. The root mean square deviation (RMSD) plots for both the protein and complex showed a stable and steady average value of 4.4 Å for the first 82 nanoseconds of manufacture. As a result, the average value increased to 8.3 Å. Furthermore, the components of the binding free energy, as computed by MM-GBSA, revealed that the mean binding energy of the Parviflorone F molecule was −23.88 kcal/mol. Finally, after analyzing all of the examination data, Parviflorone F was identified as a powerful inhibitor of the IgH domain and hence of the MM disease, which requires further in-vivo conformation. Communicated by Ramaswamy H. Sarma

Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation.

The Poisson-Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to the accurate representation of the molecular surface and partial charges, and exact enforcement of the boundary conditions at infinity. However, the boundary element method is limited to linear equations and piecewise constant variations of the material properties. In this work, we present a scheme that couples finite and boundary elements for the linearised Poisson-Boltzmann equation, where the finite element method is applied in a confined solute region and the boundary element method in the external solvent region. As a proof-of-concept exercise, we use the simplest methods available: Johnson-Nédélec coupling with mass matrix and diagonal preconditioning, implemented using the Bempp-cl and FEniCSx libraries via their Python interfaces. We showcase our implementation by computing the polar component of the solvation free energy of a set of molecules using a constant and a Gaussian-varying permittivity. As validation, we compare against well-established finite difference solvers for an extensive binding energy data set, and with the finite difference code APBS (to 0.5%) for Gaussian permittivities. We also show scaling results from protein G B1 (955 atoms) up to immunoglobulin G (20,148 atoms). For small problems, the coupled method was efficient, outperforming a purely boundary integral approach. For Gaussian-varying permittivities, which are beyond the applicability of boundary elements alone, we were able to run medium to large-sized problems on a single workstation. The development of better preconditioning techniques and the use of distributed memory parallelism for larger systems remains an area for future work. We hope this work will serve as inspiration for future developments that consider space-varying field parameters, and mixed linear-nonlinear schemes for molecular electrostatics with implicit solvent models.

Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds.

ConspectusAlkanes play a pivotal role in industrial, environmental, and biological processes. They are characterized by their carbon-carbon single-bond structure, remarkable stability, and conformational diversity. Fluorination of such compounds imparts unique physicochemical properties that often enhance pharmacokinetic profiles, metabolic stability, and receptor interactions while keeping beneficial properties. However, such per- and polyfluoroalkyl substances (PFAS) show a persistent presence in the environment and potential adverse health effects, which propelled them to the forefront of global environmental and health discussions. Alkyl compounds are also prototypical for stereoelectronic (SE) effects that are widely applied in chemistry. Substituents are typically described as electron-density-donating/withdrawing and/or responsible for sterically interacting with reagents or strategic groups in the molecule. That alkane branching can result in higher stability compared to less-branched isomers has been investigated in detail also by testing quantum chemical methods, in particular density functional theory (DFT). Alkane branching results in spatially compact structures with close intramolecular contacts so that at a specific size the detailed balance of attractive London dispersion and covalent versus repulsive Pauli exchange interactions shifts to new, chemically unfragile situations. This may lead to dissociation at room temperature and opens the central question: what is the smallest crowed alkane that cannot be made synthetically? In this Account, we try to shed light on the interplay among the various (free) energy components for crowded (fluoro)alkane dissociation. In this context, homolytic cleavage of the central C-C bond in a series of model alkanes of increasing size with tert-butyl (tBu), adamantyl (Ad), and [1.1.1]propellanyl (Prop) substituents is investigated. Reference energies are calculated at the PNO-LCCSD(T)-F12b level and used to benchmark the performance of contemporary DFT functionals. In line with previous conclusions, the application of dispersion corrections to density functionals is mandatory. For crowed structures, the accurate description of the midrange correlation effects, specifically repulsive van der Waals interactions, is crucial, and we observed that the density-dependent VV10 correction is superior to D4 in this context, although the asymptotic region is better described by the latter. The best available dispersion-inclusive functionals show systematic and reasonably small residual errors and can be safely applied to large systems (>100 atoms), for which coupled cluster methods with large basis sets are not computationally feasible anymore. For qualitatively correct predictions of synthetic accessibility under equilibrium conditions (free energy), the inclusion of thermostatistical (entropy) contributions is also essential. According to our results, tetra-tert-butylmethane (C17tBu) is the largest and most crowded system with a positive dissociation free energy and should be synthesizable. The difference between hydrogenated and perfluorinated systems originates from the increase in the steric repulsion of spatially close substituents, which is not compensated to the same extent by attractive orbital and dispersion interactions. A sometimes-assumed similar steric demand for fluorine and hydrogen atoms is not corroborated by our investigations on crowded systems. Perfluorination is found to substantially decrease thermal stability, rendering perfluorinated hexamethylethane (C8tBuF) the last potentially stable representative.

Estimation of the Surface Free Energy Components for Solid Surfaces: A Machine Learning Approach

Estimation of the Surface Free Energy Components for Solid Surfaces: A Machine Learning Approach

Heterogeneities in the Cohesion of the Deposits of the 2021 Tajogaite Eruption of La Palma (Canary Islands, Spain)

The present study analyzes the electrical and thermodynamic properties of the volcanic ash deposits from the recent eruption that started on 19 September 2021 in the Cumbre Vieja area on the island of La Palma. This work compares the analysis of the zeta potential and the surface free energy components of representative samples of unaltered tephra deposits with samples affected by the fumarolic activity near the emission zone, where sulfurous vapors were present. The results show that fumarolic activity modifies both the zeta potential and the surface free energy components of volcanic ash, decreasing its surface electrical charge and conferring less hydrophilicity on the deposit. Based on this, the interaction energies between ash particles in an aqueous medium have been calculated, in order to analyze the cohesion of the deposit and, where appropriate, its rheological properties, ending with the analysis of the effect produced by different chemical species on the surface charge and free energy of the ashes, and their influence on the cohesion of the deposit. The results confirm an attractive interaction energy between the ash particles and therefore greater stability to the deposit affected by fumarolic activity.

Hybrid green bionanocomposites based on chitosan/starch/gelatin and metallic nanoparticles for biological applications

Multicomponent composites based on natural biopolymers: chitosan, starch and gelatin in two different ratios (0.5:1:1 and 1:1:1) were in situ crosslinked by intermolecular interactions and used as matrices for zinc oxide and magnetite fillers. The bionanocomposite films have been evaluated by spectral and microscopy methods: Fourier-Transform Infrared spectrometry (FT-IR), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM) confirming the electrostatic and hydrogen bonding interactions between the components of the polymeric matrices and the inorganic fillers and the crosslinking process. AFM and SEM images showed a compact, non-porous and homogenous morphology of the hybrid films, proving a good miscibility of the blends. At lower concentrations of embedded filler, the composites were less hardened and more ductile due to the interaction with the polymeric matrix. Increased amounts of inorganic NPs led to the reduced mechanical properties of the prepared materials and increased thermal stability. The bionanocomposites revealed a similar behavior of the dielectric constant with frequency and increased values at higher temperatures. The wettability of the films' surface and the values of the water sorption capacity revealed a slight hydrophilicity of the bionanocomposites as compared with the initial matrices. The biocompatibility, evaluated by means of the surface free energy components and the interfacial tension with blood, and the hemolysis analysis demonstrated that the bionanocomposites possess a low risk of thrombosis, being promising materials for in vivo biomedical applications.

The investigation of surface free energy components and moisture sensitivity damage of asphalt mixes modified with carbon black using the sessile drop method

Asphalt pavement is vulnerable to moisture damage when water infiltrates the asphalt-aggregate interface and weakens their bond. To prevent this problem, researchers have explored the use of additives to increase resistance against moisture damage. The moisture sensitivity of asphalt mixtures can be assessed by measuring their basic properties related to the mechanism of moisture damage. One effective approach to this is using the surface free energy method, which calculates bond energies between different materials’ surfaces and identifies the most appropriate combination of asphalt and aggregate. High cohesion or adhesion bonding is crucial for the proper performance of asphalt mixtures, such as moisture damage resistance. This study aimed to investigate the effect of carbon black additive on moisture damage resistance using surface free energy methods, comparing results with the Tensile Strength Ratio (TSR) test. Modified asphalts containing 4, 8, 12, and 16% carbon black were tested, with natural base asphalt as a control sample. The study used surface free energy theory to determine moisture sensitivity parameters of asphalt mixtures by obtaining surface free energy components of the raw materials and testing the ratio of tensile strength. Results showed that adding 8% carbon black to the asphalt mixture improved moisture sensitivity, and increasing additive content up to 16% reduced it but still provided better results than samples made with pure asphalt. The study concluded that the surface free energy method can determine the suitable combination of asphalt and aggregate materials for resistance against moisture damage.

Study on the adsorption characteristics of organic contaminants on alumina surface coated with clean graphene and the influence of amorphous carbon on wetting behavior

This paper investigates the adsorption performance of clean graphene coated on an alumina (Al2O3) substrate towards two common industrial organic contaminants, dibutyl phthalate (DBP), and n-dodecane. The adsorption effects were examined through contact angle measurements. We have observed that the alumina exhibits enhanced adsorption capacity for both organic contaminants, DBP and n-dodecane, after being coated with clean graphene. The presence of graphene significantly enhances the polar component of the surface free energy of alumina, resulting in the extraordinary attraction of the substrate towards the liquids with highly polar components in surface tension. In our experiments, we observed that although graphene was not contaminated by hydrocarbons in the air, the presence of amorphous carbon on its surface still had an impact on the wettability of the substrate. Molecular dynamics simulations are utilized to explore the adsorption behavior of the two organic contaminants on graphene with varying degrees of amorphous carbon present on its surface. The presence of amorphous carbon also reduces the adhesion energy and desorption free energy between organic contaminants and the substrate, weakening the interaction between the liquid and the substrate and increasing the risk of spontaneous desorption. These findings lay the foundation for graphene-based alumina materials in the field of adsorption of organic contaminants.

Indole-functionalized polythiourethane/tetrapodal shaped ZnO nanocomposites for eco-friendly marine biofouling control

Antifouling coatings for marine use are a widely employed method for controlling the settlement and growth of unwanted aquatic organisms on surfaces. In this study, indole derivative N-(1H-5-bromo indole-3-ylmethyl) acrylamide (BIAM)-functionalized polythiourethane (PTU)/tetrapodal shaped zinc oxide (t-ZnO) nanocomposites (PTU/BIAM/t-ZnO) were synthesized through a Friedel–Crafts Alkylation reaction, thiol-ene click reaction and polyaddition reaction. Nanocomposites' surface characteristics, such as surface free energy, chemical composition, and surface morphology were investigated here. The mechanical characteristics and antifouling properties of the coating materials were also considered. These nanocomposites exhibited not only superior mechanical properties, due to the presence of both PTU and t-ZnO, but also promising antifouling properties owing to the incorporation of BIAM on their surfaces. The adhesion strength of the nanocomposites increased from 0.26 MPa to 0.68 MPa due to the incorporation of t-ZnO particles. Benefiting from the PTU matrix, the tensile strength of nanocomposite can reach over 57 MPa. The PTU/BIAM/t-ZnO nanocomposites demonstrated improved algae resistance and marine antifouling performance compared to the reference PTU/t-ZnO nanocomposite without indole derivative. The PTU/BIAM/t-ZnO nanocomposites exhibit resistance to fouling organisms due to the synergistic effect of the easy-to-clean characteristic of the PTU/t-ZnO and the reduction of the polar component of the surface free energy resulting from the inclusion of indole derivative BIAM on the surface. This, in turn, reduces the interaction between fouling organisms and the material surface. Furthermore, BIAM interferes with the homeostasis of cellular calcium ions, thereby hindering the attachment of fouling organisms. Under the combined action of PTU, BIAM, and t-ZnO, the synergistic effect of good antifouling properties, environmental compatibility, good mechanical properties and strong adhesion to the substrate was achieved.

Metal-pattern preparation based on selective deposition using soft organofluorine surfaces

Metal-pattern formation using vacuum evaporation is a critical process from basic research to industrial mass-production. Selective metal deposition using metal-atom desorption from an organic surface is a promising metal-patterning method by maskless vacuum deposition. In this study, we demonstrate metal-pattern formation by maskless deposition for various metal species using a vacuum-depositable and printable perfluoropolyether (PFPE) based material. A PFPE-based film has a low dispersion component of surface free energy and surface softness, and its surface has the ability to efficiently desorb for various metals. This method, which enables metal-pattern formation using maskless vacuum deposition for a variety of metal species with a high melting point and low intrinsic vapor pressure, including Ag, Cr, and Ni, can be applied to such applications as electrode-pattern formations.

Statistical evaluation of the changes in cellulose properties caused by the stepwise solvent exchange and esterification

The objective of the research was to empirically confirm the changes in cellulose reactivity caused by the pre-treatment with solvents of different polarity. Therefore, 5 solvents varying in their polar component of surface tension from 0 to 4.6 mN/m were chosen. Their impact on the biopolymer properties was carefully analysed concerning chemical structure, crystallinity and surface characteristics. It was revealed that the length of 6OH⋯O3′ intermolecular H-bonds increased upon each solvent-exchange from (0.2748 ± 0.0001) nm to approx. 0.2760 nm for non-polar solvents, hence, potentially affecting cellulose structure and availability of active centres capable of reaction. As a consequence of structural variations, dioxane- and toluene-exchanged cellulose exhibited, respectively, the lowest (around 0.6 mJ/m2) and the highest (approx. 3.1 mJ/m2) polar component of surface free energy. Therefore, these samples were esterified. Further investigation successfully confirmed expected differences. Toluene-exchanged sample exhibited degree of substitution oscillating around 20%, while dioxane-exchanged specimen – approx. 7%.