Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations
Citations Over TimeTop 10% of 2006 papers
Abstract
The mechanisms of lithium cation (Li+) and bis(trifluoromethane)sulfonamide anion (TFSI-) transport in poly(ethylene oxide) (PEO, Mw = 2380) melts were examined using molecular dynamics (MD) simulations over a wide range of salt concentrations and temperatures. MD simulations using a quantum-chemistry-based many-body polarizable force field yielded ion self-diffusion coefficients, electrolyte conductivity, ion aggregation, and the coordination environment of Li+ in good agreement with experiment. Lithium transport was found to arise from a combination of the subdiffusive Li+ motion along PEO chains, motion together with PEO segments and intersegmental Li+ hops from one PEO segment to another. The rate of intersegmental hops was found to correlate well with times at which Li+ motion crosses over from subdiffusive to diffusive behavior. The contribution of Li+ motion along PEO chains to the total Li+ transport was found to be approximately equal to the contribution from Li+ moving together with PEO segments. Diffusion of both Li+ and TFSI- was found to be strongly coupled to PEO ether oxygen atom displacements and PEO conformational dynamics.
Related Papers
- → Effects of Poly(Propylene Oxide)–Poly(Ethylene Oxide)–Poly(Propylene Oxide) Triblock Copolymer on the Gelation of Poly(Ethylene Oxide)–Poly(Propylene Oxide)–Poly(Ethylene Oxide) Aqueous Solutions(2012)11 cited
- → Preparation of gold nanosheets using poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) block copolymers via photoreduction(2007)12 cited
- → Clouding Behavior of Ethylene Oxide‐Propylene Oxide Block Copolymer P85: The Effect of Additives(2006)9 cited
- → Melting behavior of ethylene oxide–propylene oxide (sym‐PEP) block copolymers(1973)22 cited
- Application progress of the ethylene oxide and propylene oxide copolymer(2010)