Modeling supercapacitors with integrated conductors via molecular dynamics: optimization and impacts on energy efficiency

Abstract

This study employs molecular dynamics simulations to investigate the impact of embedded conductors on the energy efficiency and capacitance behavior of multilayer supercapacitors. By incorporating a conductive internal layer between the electrolyte and the external electrodes, we aim to analyze how the electric double layer (EDL) forms and how the presence of a metal alters the overall capacitance distribution. Traditional supercapacitors rely heavily on the surface interaction between electrodes and electrolytes to store energy; however, introducing a metallic conductor introduces new interfaces and complexities. These interfaces generate additional electric double layers, modifying the local electric fields, ion distribution, and ultimately, the device's performance. Our molecular dynamics approach enables a detailed exploration of ion behavior at the nanoscale, providing insights into how embedded conductors affect the capacitance and the potential distribution across the device. This work highlights the potential of internal conductors in fine-tuning the electrochemical properties of supercapacitors and suggests that interface engineering is key to maximizing the efficiency of these advanced energy storage devices. Our findings offer molecular-level guidance for the design and interface engineering of multilayer supercapacitors.