Understanding the intrinsic (evaluation of redox potentials, molecular level structure changes upon redox process), dynamic (interaction with solutes or electrolyte components) and reactive aspects (chemical reactivity, degradation) associated with the materials are essential for designing electrolyte systems. Development of approaches incorporating atomistic simulations that include dynamics of realistic electrolyte/interphases and representation of probable reactivity indices would provide guidelines that required for the design of the electrolyte systems for energy storage systems (beyond lithium concepts). Here, utilization of atomistic simulations to understand reactivity and stability of organic solvents in Li-O2, Li-S and non-aqueous redox flow energy storage systems will be presented. <br/>

Simulation of reactivity of organic molecules in beyond Li-ion energy storage systems

2019 Spring National Meeting

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