Simulation Studies of Protein-Particle Interactions in Battery Applications

Chunhui Li

As the need for the high-energy battery systems grows, environmental concern rises, there is an increasing interest in designing and fabricating a "green" advanced energy storage devices (ESDs). However, there are persistent and critical issues to be addressed, especially for the ultrahigh-energy battery systems. The overall performance of a battery system is restricted by the materials and structures of each component. Natural proteins have been great candidates for the development of the next-generation safe energy storage devices due to the several advantages compared with conventional synthetic polymers: richness in functional residues, low cost, abundance on earth and environmental benignity. As a result, bio-inspired technology has become a promising strategy and has been applied in various components of the battery. However, the fundamental transport mechanisms and molecular details are largely unexplored so far. In this dissertation, we systematically investigate the crucial roles and fundamental mechanisms of proteins in different battery components through simulations of different scales. Specifically, we first performed molecular dynamics simulations on soy protein functionalized nanofiller for solid polymer electrolytes. By simulating a controllable denaturation process, we found that, with the presence of ceramic nanoparticles, soy protein can open more functional groups, which has strong interaction with particle, enabling additional ion conduction pathways on the nanoparticle surface. Secondly, molecular dynamics simulations on protein-based nanofiller for trapping lithium polysulfides are performed. Simulation results prove that gelatin has a strong ability to absorb lithium polysulfides due to the strong electrostatic interaction between Li atoms and oxygens on gelatin. Moreover, the uniqueness of gelatin enables rich, accessible "active sites" for trapping lithium polysulfides. Lastly, we performed a series of dissipative dynamics particle simulations to conduct the protein-directed assembly of nanoparticles in solution. We confirmed that self-assembled structures highly depend on the coating materials and solvent conditions. Under a proper solvent condition, protein-coated nanoparticles can form favorable structures. The simulation results are consistent with various experimental observations and demonstrate the enormous potential of utilizing natural protein in the development of high-performance energy devices.

Simulation Studies of Protein-Particle Interactions in Battery Applications

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