Molecular dynamics simulation of inorganic ions in PEO aqueous solution using on quantum-chemistry-based force field

Solid polymer electrolytes are the basic components of polymer batteries. A molecular dynamics study of inorganic ions in polyethylene oxide (PEO) aqueous solution and the competitive solvation of ions between water and polymer oxygen was presented. To accurately compute the intermolecular interactions, polarizabilty was considered via the dynamic shell model and a polarizable force field was developed using quantum chemistry calculations. The developed force field was tested against experimental thermodynamic data and consequently used to study structure and dynamics of PEO/water/salt ternary mixtures. The structure was compared to neutron diffraction experiments and dynamics to conductivity measurements. Complexation of Li⁺ ions was studied and related to the mechanism of their diffusion. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake City, UT 11/4-9/2007).