Formation Of Interfacial Bonds Research Articles

Enhancing Interfacial Interactions Through Microwave-Irradiated Reduction for the Recycling of Photovoltaic Silicon Waste for Lithium Storage.

The application of micro-nano size photovoltaic waste silicon (wSi) as an anode material for lithium-ion battery holds significant practical potential; However, it faces a series of challenges related to the volume expansion of Si during cycling. In this study, a simple, efficient, and eco-friendly microwave method is proposed for the rapid preparation of graphene-coated silicon materials (wSi@rGO) in just a few seconds, in which graphene as the stable interface mitigates structural failure caused by significant volume expansion, enhances electron and ion conductivity, inhibits undesirable side reactions between silicon and electrolyte, and promotes the stability of solid electrolyte interface (SEI). Importantly, the instantaneous high temperature generated by microwaves facilitates the formation of interfacial SiC chemical bonds, which strengthen the interaction between Si and graphene, thereby reducing Si delamination. The wSi@rGO anode exhibits remarkable cycling stability, maintaining a specific capacity of 1100mA h g-1 over 250 cycles. Furthermore, the assembled wSi@rGO//LiFePO4 full battery demonstrates robust performance, retaining a stable capacity of 150mA h g-1 after 80 cycles at 0.5 C. This research not only demonstrates a straightforward and efficient microwave technique for synthesizing wSi@rGO anode materials, but also offers an environmentally friendly and economical pathway for recycling photovoltaic waste silicon, contributing positively to carbon peaking and carbon neutrality.

Strong Metal‐Support Interaction Triggered by Molten Salts

AbstractStrong metal‐support interaction (SMSI) plays a vital role in tuning the geometric and electronic structures of metal species. Generally, a high‐temperature treatment (>500 °C) in reducing atmosphere is required for constructing SMSI, which may induce the sintering of metal species. Herein, we use molten salts as the reaction media to trigger the formation of high‐intensity SMSI at reduced temperatures. The strong ionic polarization of the molten salt promotes the breakage of Ti−O bonds in the TiO2 support, and hence decreases the energy barrier for the formation of interfacial bonds. Consequently, a high‐intensity SMSI state is achieved in TiO2 supported Ir nanoclusters, evidenced by a large number of Ir−Ti bonds at the interface, at a low temperature of 350 °C. Moreover, this method is applicable for triggering SMSI in various supported metal catalysts with different oxide supports including CeO2 and SnO2. This newly developed SMSI construction methodology opens a new avenue and holds significant potential for engineering advanced supported metal catalysts toward a broad range of applications.

Strong Metal-Support Interaction Triggered by Molten Salts.

Strong metal-support interaction (SMSI) plays a vital role in tuning the geometric and electronic structures of metal species. Generally, a high-temperature treatment (>500 °C) in reducing atmosphere is required for constructing SMSI, which may induce the sintering of metal species. Herein, we use molten salts as the reaction media to trigger the formation of high-intensity SMSI at reduced temperatures. The strong ionic polarization of the molten salt promotes the breakage of Ti-O bonds in the TiO2 support, and hence decreases the energy barrier for the formation of interfacial bonds. Consequently, a high-intensity SMSI state is achieved in TiO2 supported Ir nanoclusters, evidenced by a large number of Ir-Ti bonds at the interface, at a low temperature of 350 °C. Moreover, this method is applicable for triggering SMSI in various supported metal catalysts with different oxide supports including CeO2 and SnO2. This newly developed SMSI construction methodology opens a new avenue and holds significant potential for engineering advanced supported metal catalysts toward a broad range of applications.

Environment-dependent tribochemical reaction and wear mechanisms of Diamond-like carbon: A reactive molecular dynamics study

Diamond-like carbon (DLC) is widely utilized in various fields as a promising solid lubricating material. However, the lubricity and wear behaviors of DLC are highly sensitive to the environment, and the relevant mechanisms are hidden by complex tribochemical reactions at the friction interface. In this study, we performed reactive molecular dynamics (RMD) simulations of DLC to clarify the wear mechanisms in various environments (vacuum, water, and oxygen environments). Two types of tribochemical reaction-induced wear were observed: chemical wear induced by the triboemission of CxHy and CxHyOz compounds and mechanical wear induced by the formation of interfacial C–C bonds. Moreover, the results revealed that the environment affects the tribological behavior of DLC primarily through its impact on the surface chemical state, that is, the quantity and type of surface terminations. In terms of the number of surface terminations, the more surface terminations there are, the more chemical wear and less mechanical wear they cause. In particular, oxygen-containing terminations (e.g., C–OH and C=O) are more resistant than H terminations to interfacial bond formation and mechanical wear. The present work provides important insights into the wear mechanisms of DLC, aiding in the reduction of DLC wear by controlling the environment.

Interfacial chemical bonds and sulfur vacancies synergistically modulated charge transfer in ZnIn2S4/MoO2-C Ohmic-junction photocatalyst for efficient hydrogen evolution

The construction of an Ohmic contact with a strong built-in electric field is crucial for the photocatalytic hydrogen evolution performance. However, consciously modulating Ohmic contacts to facilitate charge transfer remains very difficult. Herein, a sulfur vacancies-rich ZnIn2S4/MoO2-C Ohmic contact structure was synthesized by solvothermal method. Experimental results and DFT calculations indicated that the structure of MoO2-C changes under high temperature and pressure conditions, leading to the formation of interfacial Mo-S bonds with sulfur-vacancy-rich ZnIn2S4 in close contact. Importantly, the electronic structure of the Ohmic junction was synergistically modulated by interfacial chemical bonds and sulfur vacancies, creating a strong built-in electric field that effectively facilitated charge transfer and exciton dissociation at the interface. The optimized ZnIn2S4/MoO2-C composite exhibited a photocatalytic hydrogen evolution rate of 59.9 µmol h−1, which was 12 times and 4.7 times higher than that of ZnIn2S4 without sulfur vacancies and with sulfur vacancies, respectively. This work presented a novel method of synergistically modulating charge transfer in Ohmic junctions, promising improved photocatalytic performance.

High Temperature Induced Low Friction and Wear in a-C:Si via Formation of a "H Passivation Layer/a-SiO2/H Passivation Layer" Structure in a Humid Environment.

Doping Si into amorphous carbon can decrease humidity sensitivity, improve thermal stability, and retain excellent friction performance. Experimental studies have shown that Si-doped amorphous carbon formed Si-OH structures and frictional oxides in high-temperature and humid environments. However, the formation process of Si-OH and frictional oxides, as well as their structure, formation conditions, and antifriction properties, remains unclear. In this paper, reactive force field molecular dynamics (ReaxFF MD) was used to investigate the frictional performance of a-C and a-C:Si (7.2 atom %) at temperatures of 300, 700, and 1500 K in H2O environments. The results showed that with increasing temperature, the friction force of a-C increases from 8.2 nN at 300 K to 15.51 nN at 1500 K, while that of a-C:Si decreases from 10.3 nN at 300 K to 5.6 nN at 1500 K. In H2O environments, a-C:Si formed a "H passivation layer/a-SiO2/H passivation layer" structure, which inhibited the formation of interfacial bonds between the upper and lower substrates and reduced the wear of the substrate while ensuring the antifriction and antiwear properties of a-SiO2. This paper reveals the mechanism behind the low friction characteristics of a-C:Si in high-temperature and humid environments, providing theoretical guidance for the application of a-C:Si under such conditions.

Study on mechanical properties and molecular simulation of nano‐SiO2‐modified hybrid fiber reinforced polymer bar under the dry and alkaline environment

AbstractFiber reinforced polymer (FRP) bars have received extensive promotion and application in the structural engineering. However, due to the limitations inherent in using single material, FRP reinforced concrete structures often encounter issues, such as brittle failure and inadequate energy dissipation, particularly in complex natural environments and under various loading conditions. In this study, the preparation of nano‐SiO2‐modified carbon/basalt hybrid FRP bars was carried out using the pultrusion‐winding process and ultrasonic treatment. The objective was to investigate the influence of the fiber volume ratio and mass fraction of nano‐SiO2 on the mechanical properties of FRP bars under drying and alkaline conditions. Molecular dynamics simulations were performed to construct interface models between fibers and epoxy resin in order to elucidate the toughening mechanism of nano‐SiO2 and the degradation mechanism in alkaline conditions. The research results show that elevating the substitution rate of carbon fibers and incorporating nano‐SiO2 doping bring about alterations in the brittle fracture characteristics of BFRP bars and enhance the post‐yield performance and interlaminar shear properties of hybrid FRP bars, concurrently mitigating the degradation of mechanical properties induced by exposure to alkaline solutions. MD simulations indicate that the addition of nano‐SiO2 improves the binding rate of hydrogen bonds between BF and epoxy resin, resulting in a higher interfacial energy between BF/epoxy resin compared to CF/epoxy resin. Moreover, nano‐SiO2 effectively mitigates the impact of alkaline solutions on the formation of interfacial hydrogen bonds. The findings of this study serve as a valuable reference for the design and application of FRP reinforced concrete structures.Highlights Nano‐SiO2 modified B/CFRP bars made via extrusion‐winding & ultrasonic treatment. Improved mechanical properties and plastic deformation in Nano‐SiO2 modified B/C FRP bars. Nano‐SiO2 inhibits B/CFRP bars degradation in alkaline solution. Nano‐SiO2 bind more at BF/epoxy than CF/epoxy interface. Nano‐SiO2 reduces alkaline solution effect on interfacial H‐bonding.

Nanoscale Adhesion and Material Transfer at 2D MoS2-MoS2 Interfaces Elucidated by In Situ Transmission Electron Microscopy and Atomistic Simulations.

Low-dimensional materials, such as MoS2, hold promise for use in a host of emerging applications, including flexible, wearable sensors due to their unique electrical, thermal, optical, mechanical, and tribological properties. The implementation of such devices requires an understanding of adhesive phenomena at the interfaces between these materials. Here, we describe combined nanoscale in situ transmission electron microscopy (TEM)/atomic force microscopy (AFM) experiments and simulations measuring the work of adhesion (Wadh) between self-mated contacts of ultrathin nominally amorphous and nanocrystalline MoS2 films deposited on Si scanning probe tips. A customized TEM/AFM nanoindenter permitted high-resolution imaging and force measurements in situ. The Wadh values for nanocrystalline and nominally amorphous MoS2 were 604 ± 323 mJ/m2 and 932 ± 647 mJ/m2, respectively, significantly higher than previously reported values for mechanically exfoliated MoS2 single crystals. Closely matched molecular dynamics (MD) simulations show that these high values can be explained by bonding between the opposing surfaces at defects such as grain boundaries. Simulations show that as grain size decreases, the number of bonds formed, the Wadh and its variability all increase, further supporting that interfacial covalent bond formation causes high adhesion. In some cases, sliding between delaminated MoS2 flakes during separation is observed, which further increases the Wadh and the range of adhesive interaction. These results indicate that for low adhesion, the MoS2 grains should be large relative to the contact area to limit the opportunity for bonding, whereas small grains may be beneficial, where high adhesion is needed to prevent device delamination in flexible systems.

Construction of La2O3/AgCl S-scheme heterojunction with interfacial chemical bond for efficient photocatalytic degradation of bisphenol A

The formation of interfacial chemical bonds in S-scheme heterostructure is a crucial factor to realize efficient interfacial charge transfer. High-energy mechanical ball-milling is an effective method to form interfacial chemical bonds. In this work, an S-scheme La2O3/AgCl heterojunction catalyst was designed and prepared by ball-milling method. XPS, FTIR and Raman measurements showed that La-Cl chemical bond was formed at the interface of La2O3 and AgCl and an S-scheme charge transfer path mechanism existed in the La2O3/AgCl composite. The results of electrochemistry, photo-electrochemistry, capture experiments, free radical measurement and EPR verified that the S-scheme heterojunction and the interfacial La-Cl bond significantly accelerated the charge transfer rate between La2O3 and AgCl, and enhanced the photocatalytic capability of the composite catalysts. The degradation rate of bisphenol A by La2O3/AgCl heterojunction composite (LA50) reached 99 % in 20 min, and it also had excellent anti-interference ability and cycling stability. The toxicity of the degradation intermediates of bisphenol A was much less than itself, as calculated by TEST simulation. This work provided a promising strategy for improving the performance of S-scheme heterojunction catalysts by introducing interfacial chemical bonds as charge transfer channels.

First-principles investigation on molecular adsorption on 2D perovskite toward optoelectronic application

Halide perovskite materials have received attention for optoelectronic applications, and it is promising to further engineer the perovskite systems via surface molecular adsorption to improve optoelectronic properties. In this study, we comprehensively investigate atomic structures and properties of surface molecule-modified low-dimensional halide perovskite systems represented by Cs2PbBr4 via first-principles calculations. The calculation pinpoints the effectiveness of molecular adsorption to fine tune the structural and electronic properties of low-dimensional halide perovskite material, which can be stabilized via interfacial secondary bonds such as anion···π, halogen bond and hydrogen bond interactions. Noteworthily, the anion···π interaction is almost ubiquitous in the aromatic molecule/perovskite systems in the present study assuming the adsorption mode is horizontal, signifying the versatility of anion···π interaction to functionalize low-dimensional halide perovskite surfaces. In addition, the amine-containing molecules tend to initiate molecule → perovskite interfacial charge transfer direction upon light excitation while most other organic molecules favors halogen → lead electron transfer process inside the perovskite substrate. Importantly, the polaron calculations suggest the possibility of forming large polarons to protect charge transport via effective electron- and hole-phonon coupling upon molecular adsorption. This study highlights the effectiveness of organic molecule adsorption to fine tune optoelectronic properties of low-dimensional perovskite systems via the formation of interfacial secondary bonds.

Comparing the Tribological Performance of Water-Based and Oil-Based Drilling Fluids in Diamond–Rock Contacts

Oil-based drilling fluids are usually assumed to provide lower friction compared to their water-based alternatives. However, clear evidence for this has only been presented for steel–rock and steel–steel contacts, which are representative of the interface between the drillstring and the borehole or casing. Another crucial interface that needs to be lubricated during drilling is that between the cutter (usually diamond) and the rock. Here, we present pin-on-disc tribometer experiments that show higher boundary friction for n-hexadecane-lubricated diamond–granite contacts than air- and water-lubricated contacts. Using nonequilibrium molecular dynamics simulations of a single-crystal diamond tip sliding on α-quartz, we show the same trend as in the experiments of increasing friction in the order: water < air < n-hexadecane. Analysis of the simulation results suggests that the friction differences between these systems are due to two factors: (i) the indentation depth of the diamond tip into the α-quartz substrate and (ii) the amount of interfacial bonding. The n-hexadecane system had the highest indentation depth, followed by air, and finally water. This suggests that n-hexadecane molecules reduce the hardness of α-quartz surfaces compared to water. The amount of interfacial bonding between the tip and the substrate is greatest for the n-hexadecane system, followed by air and water. This is because water molecules passivate terminate potential reactive sites for interfacial bonds on α-quartz by forming surface hydroxyl groups. The rate of interfacial bond formation increases exponentially with normal stress for all the systems. For each system, the mean friction force increases linearly with the mean number of interfacial bonds formed. Our results suggest that the expected tribological benefits of oil-based drilling fluids are not necessarily realised for cutter–rock interfaces. Further experimental studies should be conducted with fully formulated drilling fluids to assess their tribological performance on a range of rock types.Graphical

Spontaneous redox reaction-mediated interfacial charge transfer in titanium dioxide/graphene oxide nanoanodes for rapid and durable lithium storage.

Titanium dioxide (TiO2) anodes show significant advantages in ion storage owing to their low cost, abundant sources, and small volume change during cycling. However, their intrinsic low electronic conductivity and sluggish ion diffusion coefficient restrict the application of TiO2 anodes, especially at high current densities. The construction of a covalently-bonded interface in TiO2-based composite anodes is an effective approach to solve these issues. Covalent bonds are usually formed in situ during materials synthesis processes, such as high-energy ball milling, solvothermal reactions, plasma-assisted thermal treatment, and addition of a linking agent for covalent coupling. In this study, we demonstrate that a spontaneous redox reaction between defective TiO2 powder and an oxidative graphene oxide (GO) substate can be used to form interfacial covalent bonds in composites. Different structural characterization techniques confirmed the formation of interfacial covalent bonds. Electrochemical measurements on an optimized sample showed that a specific capacity of 281.3 mA h g-1 after 200 cycles can be achieved at a current density of 1 C (1 C = 168 mA g-1). Even at a high rate of 50 C, the electrode maintained a reversible capacity of 97.0 mA h g-1. The good lithium storage performance of the electrode is a result of the uniquely designed composite electrodes with strong interfacial chemical bonds.

Unraveling the origin of the high photocatalytic properties of earth-abundant TiO2/FeS2 heterojunctions: insights from first-principles density functional theory.

Herein, first-principles density functional theory calculations have been employed to unravel the interfacial geometries (composition and stability), electronic properties (density of states and differential charge densities), and charge carrier transfers (work function and energy band alignment) of a TiO2(001)/FeS2(100) heterojunction. Analyses of the structure and electronic properties reveal the formation of strong interfacial Fe-O and Ti-S ionic bonds, which stabilize the interface with an adhesion energy of -0.26 eV Å-2. The work function of the TiO2(001)/FeS2(100) heterojunction is predicted to be much smaller than those of the isolated FeS2(100) and TiO2(001) layers, indicating that less energy will be needed for electrons to transfer from the ground state to the surface to promote photochemical reactions. The difference in the work function between the FeS2(100) and TiO2(001) heterojunction components caused an electron density rearrangement at the heterojunction interface, which induces an electric field that separates the photo-generated electrons and holes. Consistently, a staggered band alignment is predicted at the interface with the conduction band edge and the valence-band edge of FeS2 lying 0.37 and 2.62 eV above those of anatase. These results point to efficient charge carrier separation in the TiO2(001)/FeS2(100) heterojunction, wherein photoinduced electrons would transfer from the FeS2 to the TiO2 layer. The atomistic insights into the mechanism of enhanced charge separation and transfer across the interface rationalize the observed high photocatalytic activity of the mixed TiO2(001)/FeS2(100) heterojunction over the individual components.

Enhanced kinetics of photocatalytic hydrogen evolution by interfacial Co-C bonded strongly coupled S-scheme inorganic perovskite/organic graphdiyne (CnH2n-2) heterojunction

The special intrinsic properties and structure of graphdiyne (GDY) bring new space for innovation in the field of photocatalysis. In this work, we utilized the in-situ high-temperature calcination strategy to induce the formation of Co-C chemical bonds at the interface of the catalyst and tightly bound organic GDY to inorganic perovskite CoTiO3 to form an S-scheme heterojunction with strong coupling of chemical bonds. Co-C chemically bonded strongly coupled S-scheme heterojunctions play an active role in promoting the effective separation of photo-induced carriers, lowering the hydrogen generation potential, reducing the resistance to photo-induced electron migration, delaying the lifetime of photogenerated electrons, and enhancing the photo-reduction ability. Kelvin probe force microscopy verifies the formation of built-in electric fields at the heterojunction interface. In situ irradiation XPS to verify the formation of S-scheme heterojunctions base on DFT as a guide for the theory and photo-Tafel as an aid. The in-situ irradiation XPS in-depth study and Kelvin probe force microscopy reveals the migration path of photogenerated carriers in 20%-GCTO. Among them, the introduction of Co-C chemical bond plays the role of a high-speed transfer channel for the migration of photogenerated electrons. This work provides a new strategy for designing in situ induced interfacial covalent bond formation in S-scheme heterojunctions and constructing inorganic/organic heterojunctions.

Interfacial chemical bond regulating the electronic coupling of ZnIn2S4−x-WO3−x for enhancing the photocatalytic pollutions degradation coupled with hydrogen evolution

Constructing Z-scheme heterostructure photocatalysts with a staggered band structure holds great potential to realize synergistic oxidation and reduction reactions. However, the Z-scheme heterostructure with interfacial vacancies significantly disturbs the behaviors of charge transfer and remains a challenging as well as urgent issue to exploit. Here, the ultrathin ZnIn2S4−x-WO3−x Z-scheme heterostructure (ZW) was synthesized via a facile in situ hydrothermal strategy. Experimental results and DFT calculations unveiled that the dual vacancies induced the formation of interfacial bonds. Importantly, the interfacial bonds tremendously modulate the electronic structure of heterostructure for enlarging the built-in electric field and reducing the aggregation effect of charge in the interface vacancies, which contributed to promoting charge transfer through the interface as well as exciton dissociation. Ultimately, the optimized ZW-4 exhibited an exceptional photocatalytic hydrogen evolution performance of 737.75 μmol g−1 h−1 and a pollution degradation rate greater than 99.99% without using any cocatalyst under visible light irradiation. Our work offers a deep insight into the ideal charge migration paths in highly efficient Z-scheme heterojunctions with vacancies.

Nanoscale Wear Triggered by Stress-Driven Electron Transfer.

Wear of sliding contacts causes device failure and energy costs; however, the microscopic principle in activating wear of the interfaces under stress is still open. Here, the typical nanoscale wear, in the case of silicon against silicon dioxide, is investigated by single-asperity wear experiments and density functional theory calculations. The tests demonstrate that the wear rate of silicon in ambient air increases exponentially with stress and does not obey classical Archard's law. Series calculations of atomistic wear reactions generally reveal that the mechanical stress linearly drives the electron transfer to activate the sequential formation and rupture of interfacial bonds in the atomistic wear process. The atomistic wear model is thus resolved by combining the present stress-driven electron transfer model with Maxwell-Boltzmann statistics. This work may advance electronic insights into the law of nanoscale wear for understanding and controlling wear and manufacturing of material surfaces.

Diffusion-Driven Frictional Aging in Silicon Carbide

Friction is the force resisting relative motion of objects. The force depends on material properties, loading conditions and external factors such as temperature and humidity, but also contact aging has been identified as a primary factor. Several aging mechanisms have been proposed, including increased “contact quantity” due to plastic or elastic creep and enhanced “contact quality” due to formation of strong interfacial bonds. However, comparatively less attention has been given to other mechanisms that enhance the “contact quantity”. In this study, we explore the influence of crystal faceting on the augmentation of “contact quantity” in cubic silicon carbide, driven by the minimization of surface free energy. Our observations reveal that the temporal evolution of the frictional aging effect follows a logarithmic pattern, akin to several other aging mechanisms. However, this particular mechanism is driven by internal capillary forces instead of the normal force typically associated with friction. Due to this fundamental distinction, existing frictional aging models fail to comprehensively explain the observed behavior. In light of these findings, we derive a model for the evolution of contact area caused by diffusion-driven frictional aging, drawing upon principles from statistical mechanics. Upon application of a normal force, the friction force is increased due to plastic creep. This investigation presents an alternative explanation for the logarithmic aging behavior observed and offers the potential to contribute to the development of more accurate friction models.Graphical

Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering

AbstractTo understand the interfacial bond formation between polycarbonate (PC) and magnetron‐sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, (Ti,Al)N) are comparatively investigated by ab initio simulations as well as X‐ray photoelectron spectroscopy. The simulations predict significant differences at the interface as N and Ti form bonds with all functional groups of the polymer, while Al reacts selectively only with the carbonate group of pristine PC. In good agreement with simulations, experimental data reveal that the PC | AlN and the PC | (Ti,Al)N interfaces are mainly defined by interfacial C─N bonds, whereas for PC | TiN, the interface formation is also characterized by numerous C─Ti and (C─O)─Ti bonds. Bond strength calculations combined with the measured interfacial bond density indicate the strongest interface for PC | (Ti,Al)N followed by PC | AlN, whereas the weakest is predicted for PC | TiN due to its lower density of strong interfacial C─N bonds. This study shows that the employed computational strategy enables prediction of the interfacial bond formation between PC and metal nitrides and that it is reasonable to assume that the research strategy proposed herein can be readily adapted to other organic | inorganic interfaces.

Quantum Mechanical Study of the Dielectric Response of V2C-ZnO/PPy Ternary Nanocomposite for Energy Storage Application

With the proliferation of electronic gadgets and the internet of things comes a great need for lightweight, affordable, sustainable, and long-lasting power devices to combat the depletion of fossil fuel energy and the pollution produced by chemical energy storage. The use of high-energy-density polymer/ceramic composites is generating more curiosity for future technologies, and they require a high dielectric constant and breakdown strength. Electric percolation and Interface polarization are responsible for the high dielectric constant. To create composite dielectrics, high-conductivity ceramic particles are combined with polymers to improve the dielectric constant. In this work, ternary nanocomposites with better dielectric characteristics are created using a nanohybrid filler of V2C Mxene-ZnO in a polypyrrole (PPy) matrix. Then, the bonding and the uneven charge distribution in the ceramic/ceramic contact area are investigated using quantum mechanical calculations. This non-uniform distribution of charges is intended to improve the ceramic/ceramic interface’s dipole polarization (dielectric response). The interfacial chemical bond formation can also improve the hybrid filler’s stability in terms of structure and, consequently, of the composite films. To comprehend the electron-transfer process, the density of state and electron localization function of the ceramic hybrid fillers are also studied. The polymer nanocomposite is suggested to provide a suitable dielectric response for energy storage applications.

Self-healing properties of augmented injectable hydrogels over time

&lt;abstract&gt; &lt;p&gt;Injectable polymers offer great benefits compared to other types of implants; however, they tend to suffer from increased mechanical wear and may need a replacement implant to restore these mechanical properties. The purpose of this experiment is to investigate an injectable hydrogel's self-healing ability to augment itself to a previously molded implant. This was accomplished by performing a tensile strength test to examine potential diminishing mechanical properties with increasing time, as well as dye penetration tests to examine the formation of interfacial bonds between healed areas of hydrogels. There were several time points in between injections that were explored, from 0 min between injections all the way up to 48 h in between injections. The tests showed no statistical differences of the increased injection times compared to the single injection for the tensile test. However, our results showed an increase of mechanical breaks at self-healed joints, as well as a linear regression test showed a decrease in dye diffusion rate as time between injections increase. These results show that the hydrogel has strong self-healing abilities, and as time between injections increase, they mechanical properties will slowly decrease. Based on this, the tests can be applied to other injectable implants and a noninvasive solution to a worn-down implant, as well as show scientific backing to a possibly unique and beneficial self-healing property.&lt;/p&gt; &lt;/abstract&gt;