Molecular Modeling Study of Supercapacitors: Insights into Electrodes, Electrolytes, and Performance Optimization

Abstract

The shift towards electricity as the primary energy source has heightened the need for efficient and affordable electrical energy storage systems. This demand is driven by the proliferation of portable electronics, electric vehicles, and electric grids, coupled with growing concerns over air pollution and greenhouse gas emissions. Supercapacitors, with their rapid charge storage capability and long cycle lifetimes, are at the forefront of this technological evolution. Their performance enhancement has been facilitated by exploring novel materials for electrolytes and electrodes and gaining a deeper understanding of charging/ discharging mechanisms, through various theoretical approaches including molecular dynamics simulations that offer insights into molecular-level interactions at electrode/electrolyte interfaces.

This dissertation conducts an extensive molecular modeling and simulation study of supercapacitors, examining the dynamic interaction between electrodes and electrolytes and their collective influence on performance optimization. It scrutinizes how different electrolyte compositions impact supercapacitor efficiency, emphasizing the critical role of material choice. A significant contribution of this work is the development of a novel modeling technique for studying complex electrode behaviors, which enhances our comprehension of charge storage and charging dynamics in supercapacitors. The research also explores the influence of cosolvents and concentrated salt on charge transport within electrolyte solutions, broadening our understanding of molecular-scale dynamics that govern supercapacitor functionality. These insights form the basis for developing strategies aimed at optimizing supercapacitor performance. By merging theoretical simulations with practical observations, the dissertation offers an important perspective on supercapacitors, paving the way for future innovations in the realm of energy storage systems.