Applications of MXene-Containing Polypyrrole Nanocomposites in Electrochemical Energy Storage and Conversion.

The atomically thick two-dimensional (2D) materials are at the forefront of revolutionary technologies for energy storage devices. Due to their fascinating physical and chemical features, these materials have gotten a lot of attention. They are particularly appealing for a wide range of applications, including electrochemical storage systems, due to their simplicity of property tuning. The MXene is a type of 2D material that is widely recognized for its exceptional electrochemical characteristics. The use of these materials in conjunction with conducting polymers, notably polypyrrole (PPy), has opened new possibilities for lightweight, flexible, and portable electrodes. Therefore, herein we report a comprehensive review of recent achievements in the production of MXene/PPy nanocomposites. The structural-property relationship of this class of nanocomposites was taken into consideration with an elaborate discussion of the various characterizations employed. As a result, this research gives a narrative explanation of how PPy interacts with distinct MXenes to produce desirable high-performance nanocomposites. The effects of MXene incorporation on the thermal, electrical, and electrochemical characteristics of the resultant nanocomposites were discussed. Finally, it is critically reviewed and presented as an advanced composite material in electrochemical storage devices, energy conversion, electrochemical sensors, and electromagnetic interference shielding.

Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection.

In this paper, density functional theory (DFT) simulations are used to evaluate the possible use of a graphene oxide-based poly(ethylene glycol) (GO/PEG) nanocomposite as a drug delivery substrate for cephalexin (CEX), an antibiotic drug employed to treat wound infection. First, the stable configuration of the PEGylated system was generated with a binding energy of -25.67 kcal/mol at 1.62 Å through Monte Carlo simulation and DFT calculation for a favorable adsorption site. The most stable configuration shows that PEG interacts with GO through hydrogen bonding of the oxygen atom on the hydroxyl group of PEG with the hydrogen atom of the carboxylic group on GO. Similarly, for the interaction of the CEX drug with the GO/PEG nanocomposite excipient system, the adsorption energies are computed after determining the optimal and thermodynamically favorable configuration. The nitrogen atom from the amine group of the drug binds with a hydrogen atom from the carboxylic group of the GO/PEG nanocomposite at 1.75 Å, with an adsorption energy of -36.17 kcal/mol, in the most stable drug-excipient system. Drug release for tissue regeneration at the predicted target cell is more rapid in moist conditions than in the gas phase. The solubility of the suggested drug in the aqueous media around the open wound is shown by the magnitude of the predicted solvation energy. The findings from this study theoretically validate the potential use of a GO/PEG nanocomposite for wound treatment application as a drug carrier for sustained release of the CEX drug.

Numerical Investigation and Response Surface Optimization of the Effective Modulus and Electrical and Thermal Conductivities of the Borophene Nanoplatelet-Reinforced PEDOT:PSS Nanocomposite for Energy Storage Application.

Conductive organic nanocomposites have been widely employed to achieve a variety of purposes, particularly for energy storage applications, making it necessary to investigate transport properties such as electron and heat transport qualities based on geometric shapes and component materials. Due to the solid B-B bonds, unique atomic structure, and energy storage potential, borophene has received significant attention due to its reported ultrahigh mechanical modulus and metallic conduction. Herein, we investigated the effect and interaction of content materials (volume fraction) and geometric parameters such as the aspect ratio and orientation of borophene nanoplatelet (BNP) inclusions on the mechanical integrity and transport features (electrical and thermal conductivities) of a poly(3,4-ethylene dioxythiophene):poly(4-styrene sulfonate) (PEDOT:PSS) electrode. The boundary condition is crucial in developing the predictive models for the optimized mechanical and transport properties of the composites. The effective modulus, electrical conductivity, and thermal conductivity of the BNP-reinforced PEDOT:PSS-based nanocomposite are evaluated using the periodic boundary condition, the representative volume element-based finite element homogenization, and statistical analysis response surface techniques. The optimal parameters for the PEDOT:PSS/BNP nanocomposite for energy storage application are predicted based on the desirability function to have a 13.96% volume fraction of BNPs, having an aspect ratio of 0.04 at 45° inclination. The desirability value achieved for the material hinges was 0.78 with a predicted Young's modulus of 6.73 GPa, the electrical conductivity was 633.85 S/cm, and the thermal conductivity was 1.96 W/m K at a generally high predictive performance of <0.03 error. The effective thermal conductivity of the nanocomposite was determined by considering Kapitsa nanoeffects, which exhibit an interfacial thermal resistance of 2.42 × 10-9 m2 K/W. Based on these improved findings, the enhanced PEDOT:PSS/BNP nanocomposite electrode would be a promising material for metal-ion batteries.

Morphological, Thermal, and Mechanical Properties of Electrospun Recycled Poly(ethylene terephthalate)/Graphene Oxide Composite Nanofiber Membranes.

This study investigates the influence of graphene oxide (GO) on the properties of electrospun recycled poly(ethylene terephthalate) (rPET) composite nanofiber membranes. GO nanosheet layers, with good hydrophilic properties, were incorporated at various loadings (0-8 wt %) during electrospinning. The surface morphological analysis revealed that GO loadings of less than 0.5 wt % lead to smoother fiber surfaces due to less agglomeration, as shown by the scanning electron microscope images. The smooth fiber surface shows that the nanosheets are intact within the rPET polymer matrix at low GO loadings. The differential scanning calorimetry results reveal that nucleation increases linearly with GO content as observed by the change in crystallization peak temperature (T c) of rPET from 184 to 200 °C. Both the T c and characteristic rPET crystallization peak in the X-ray diffraction pattern indicate the presence of a physical interaction between the GO sheets and the rPET polymer matrix. A decrease of up to 10° in the water contact angle at 0.5 wt % GO loading; beyond this, it starts to increase due to the agglomeration of GO sheets. From this study, it is preferable to maintain the GO content to a maximum of 0.5 wt % to maximize hydrophilicity. This has the implication of enhanced filtration permeation flux in applications where hydrophilic membranes are desired.