Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics
Equilibrium positions on the Li+-PEO and on the Cu++-PEO ground state potential energy surfaces have been determined by ab initio molecular dynamics. Our results confirm the previously proposed jump mechanism for ion diffusion in polymer electrolytes. The energy barriers for Li+ and Cu++ ionic diffusion along the PEO chain have been estimated. (C) 1998 American Institute of Physics.
Record created on 2009-10-08, modified on 2016-08-08