Classical molecular dynamics simulations have been used to study chemical properties of electrode materials and electrolytes at an atomistic level for future applications in electrochemistry, specifically towards the development of supercapacitors. Different models have been used to study bulk solutions, interface chemistry, and deep pore dynamics within slit pores and carbon nanotubes. Ion-ion, ion-water, and water-water interactions were performed for a variety of aqueous solutions (NaCl, LiCl, KCl, CsCl, MgCl2, CaCl2, KF, NaF, LiF) over a range of concentrations, temperatures and pore widths. Radial distribution functions along with diffusion constants have been obtained to investigate how temperature, concentration, ion specificity, and confinement affect fluid structure, molecular interactions and dynamics. Structural and chemical modifications to graphene electrodes have also been investigated. Clear structural trends are observed within the first solvation shell with respect to co-ion, temperature, and graphene interactions. A breakdown in hydrogen bonding, as well as an increase in ion-pair formation, was seen at elevated temperatures and when a solution is confined within a pore.

Molecular dynamics study on confinement effects of aqueous electrolytes with graphene based electrodes towards the development of enhanced supercapacitor materials

247th National Meeting (2014)

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