Response surface optimization and finite element homogenization study of the effective elastic modulus and electrical conductivity of MXene‐polypyrrole hybrid nanocomposite as electrode material for electronic energy storage devices

Abstract Electrical energy storage devices are crucial for energy storage and distribution purposes. MXene (MX), a 2D material, and conductive organic polymers, such as polypyrrole (PPy), have been widely used as electrode material in electronic energy storage devices. This work calculated the elastic modulus and the electrical conductivity of a MX/PPy nanocomposite electrode using a finite element model. Response Surface Methodology (RSM) was used to optimize the electrical conductivity and elastic modulus response variables based on the finite element (FE) simulation findings. By assigning appropriate weights to these response factors in the optimization technique, the impacts of mass fraction and aspect ratio (AR) of MX inclusion on the electrical conductivity values and elastic modulus of the electrode were analyzed. When compared to the experimental findings, the results demonstrated that the suggested finite element model could provide a satisfactory estimate of the electrical conductivity and elastic modulus of the electrodes made of MX and PPy. However, these response variables might be optimized by using the response surface approach. Therefore, when RSM was employed, both electrical conductivity and Youngs modulus could be adjusted to close to their respective maximum optimal values, with a predicted electrical conductivity of 474.33 S/m and an elastic modulus of 3.24 GPa, at 50% mass fraction of the MX and the AR of 0.2. Based on these results, if a MX/PPy nanocomposite electrode could be built to achieve this modulus and electrical conductivity, such electrode would be a viable material for metal‐ion batteries.