MODELING OF ION TRANSPORT IN SOLID POLYMER ELECTROLYTES

摘要

Research is described wherein computational chemistry has been used to design novel polymer electrolytes with improved ion transport rates. The rapid advances in computational horsepower have allowed for the chemical modeling of large polymeric systems. We have been using the CERIUS~2 (Molecular Simulations, Inc., San Diego) computational chemistry software to design solid polymer electrolytes. Single polymer chains are first constructed followed by energy minimizations, molecular dynamics, and conformational searching. By putting together multiple chains in the presence of a given lithium salt, at known concentrations, boundary conditions are then imposed to simulate an infinite system. Using molecular dynamics ion transport as a function of electrolyte structure can then be calculated.