PhD Dissertation Proposal Defense by Ahmed Abdulai "Toward Next-Generation Redox Flow Batteries: Predictive Modeling of Electrolyte Transport and Redox-Targeting Materials"
Non-aqueous redox flow batteries (NRFBs) are promising solutions for long-duration energy storage, offering enhanced efficiency, extended cycle life, and improved safety. However, achieving higher energy density remains challenging due to increased viscosity at higher concentrations of redox-active material (RAM), affecting other transport properties such as the self-diffusion coefficient and ionic conductivity. One attractive approach to enhance energy density involves using solid charge storage materials (boosters) in the tanks to reversibly reduce or oxidize dissolved electrolyte species through redox-targeting reactions that are external to the electrochemical circuit. In this work, we propose to develop a computational framework to (i) predict electrolyte transport properties and identify key design features that enhance transport performance; and (ii) investigate metal hexacyanometallates as potential redox booster materials, aiming to provide a first-principles understanding of their thermodynamics, kinetics, and ion intercalation behavior. Our approach integrates quantum chemical and molecular dynamics (MD) methods: (1) parametrizing the force field for the novel RAM of interest, vanadium IV bis-hydroxyiminodiacetate and (2) performing fully atomistic equilibrium and non-equilibirum MD simulations using Green-Kubo formalism and the small large liquid-solid molecular dynamics (SLLOD) algorithm to calculate transport properties such as viscosity, self diffusion coefficient, and ionic conductivities. In parallel, we will use periodic density functional theory to study the ion intercalation behavior of various metal hexacyanometallates. The computational framework that will be developed is expected to accelerate and inform the rational design of electrolyte systems of high-performance NRFBs, advancing next-generation energy storage solutions.
Dr. Maricris L. Mayes (Research Advisor, Committee Chair) Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth
Dr. Patrick J. Cappillino (Dissertation Committee member) Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth
Dr. Ertan Agar (Dissertation Committee member) Department of Mechanical Engineering, University of Massachusetts Lowell
SENG 311 & via Zoom https://umassd.zoom.us/j/98658164459?pwd=j32zcJbKN4Y3aaaGnSSYabkFfRj0Ad.1 Meeting ID: 986 5816 4459 Passcode: 971184