Weiwei Chu

Designing high energy density batteries with low energy loss are an import aspect of efficient use of energy. Lithium batteries are promising to meet certain standards due to their high energy densities, low self-discharge rates, high open circuit potentials, and minimal memory effects. Lithium batteries utilizing solid block copolymer electrolytes have gained considerable interest due to their mechanical, electrochemical, and thermal stabilities. Besides these, it is necessary for such batteries to have sufficient ion conductivity. Ion conductivity is related to the thermodynamics of the lithium salt/block copolymer mixture and the distribution of ions in the block copolymer domains. One primary research interest is the order-to-disorder transition (ODT) of the block copolymers. Based on the theoretically informed coarse-grained (TICG) model, we introduced inhomogeneous dielectric constant to deal with the interaction between ions and polymers. The Hamiltonian for our model includes bonded energy, nonbonded energy, Born solvation energy and Coulomb energy. By solving Poisson’s equation with discrete Fourier transform and Green’s function, we get the electrostatic potential and thus Born solvation energy and Coulomb energy. Through this model, we can study the microphase separation behavior and salt distribution of the system.