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.
Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics / Palma, A; Pasquarello, A; Ciccotti, Giovanni; Car, R.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 108:(1998), pp. 9933-9936. [10.1063/1.476432]
Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics
CICCOTTI, Giovanni;
1998
Abstract
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.File allegati a questo prodotto
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