Title: Coupled ion and network dynamics in polymer electrolytes : Monte Carlo study of a lattice model
Authors : Dürr, Oliver
Dieterich, W.
Nitzan, A.
Published in : The journal of chemical physics
Volume(Issue) : 121
Issue : 24
Publisher / Ed. Institution : American Institute of Physics
Issue Date: 2004
License (according to publishing contract) : Licence according to publishing contract
Type of review: Peer review (Publication)
Language : English
Subject (DDC) : 540: Chemistry
Abstract: Monte Carlo simulations are used to study ion and polymer chain dynamic properties in a simplified lattice model with only one species of mobile ions. The ions interact attractively with specific beads in the host chains, while polymer beads repel each other. Cross linking of chains by the ions reduces chain mobilities which in turn suppresses ionic diffusion. Diffusion constants for ions and chains as a function of temperature follow the Vogel-Tammann-Fulcher (VTF) law with a common VTF temperature at low ion concentration, but both decouple at higher concentrations, in agreement with experimental observations. Our model allows us to introduce pressure as an independent variable through calculations of the equation of state using the quasichemical approximation, and to detect an exponential pressure dependence of the ionic diffusion.
Departement: School of Engineering
Organisational Unit: Institute of Data Analysis and Process Design (IDP)
Publication type: Article in scientific Journal
DOI : 10.1063/1.1825371
ISSN: 0021-9606
URI: https://digitalcollection.zhaw.ch/handle/11475/13896
Appears in Collections:Publikationen School of Engineering

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