In recent years, organics have gain increasing interest due to their promising application as cathode materials for Li-ion batteries. Unlike conventional inorganic cathode materials that are made from increasingly scarce metals such as cobalt, organics are composed from earth-abundant precursors and require a relatively <i>greener chemistry</i> for their synthesis. In our past investigations, we developed a hybrid framework consisting of machine learning and density functional theory for predicting and analyzing the reduction-oxidation potentials of novel organic electrode materials for use in lithium-ion batteries. Although predicting the electrochemical activity is necessary for designing and discovering high energy density cathode materials, one of the most detrimental challenges facing the widescale application of organic cathode materials is their tendency to be dissolved and disintegrated by conventional liquid electrolytes that are commonly used. Therefore, it is critical to study several strategies to hinder this undesirable dissolution of the organic materials by the electrolyte. In our fundamental study, we employ density functional theory (DFT) and molecular dynamics (MD) simulations to investigate novel carbonate-based solid-polymer electrolytes (SPE) and compare their performance to their conventional liquid carbonate electrolyte counterparts. Particularly, our MD simulations model how the nanophase morphology of the amorphous polycarbonates is affected by molecular design of the polymer chain with carbonate pendant groups, while comparing them with their liquid electrolyte counterparts such as dimethyl carbonate and ethylene carbonate. In particular, our study will elucidate how the nanostructure, glass transition temperature (T<sub>g</sub>), and Li-ion transport propertiesare affected by using aliphatic vs aromatic carbonate sidechains and mixing of the carbonate pendant group types. In this way, our investigation can provide necessary insight to design new polymeric materials to achieve nanophase morphologies for desirable ion transport.

Effect of molecular design of polymer electrolyte on nanostructure and transport properties for Li-ion batteries

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