Effect of Electrolyte Composition on Structure and Transport Properties of Ions in Aqueous Zinc-Ion Batteries: A Molecular Dynamics Study
Bachelor’s Senior Project investigating the molecular dynamics of zinc-ion battery electrolytes using GROMACS simulation, analyzing the impact of different electrolyte compositions on ionic conductivity and solvation structures.
Project Overview
This Bachelor’s Senior Project employed molecular dynamics simulations to examine zinc sulfate, zinc triflate, and zinc triflimide in aqueous electrolytes at various concentrations (0.5, 1.0, and 1.5 M), along with manganese additives at 0.1 M concentration.
Key Findings
- Consistent solvation structure of Zn2+ ions surrounded by six water molecules at 2 Å
- Decreased ionic conductivity with increasing electrolyte concentration in all systems
- Impact of manganese additives on electrolyte performance and ion transport
- Molecular-level insights into battery electrolyte behavior
Methodology
- GROMACS simulation software for molecular dynamics calculations
- VMD visualization for analysis of molecular structures
- Systematic variation of electrolyte concentrations and additives
- Statistical analysis of ionic conductivity and solvation structures
Technical Details
The research provided fundamental understanding of how electrolyte composition affects the performance of aqueous zinc-ion batteries, contributing to the development of more efficient energy storage systems.
Impact
This research contributes to the growing field of sustainable energy storage by providing molecular-level insights into zinc-ion battery electrolytes, which are promising alternatives to lithium-ion batteries for grid-scale energy storage applications.