Molecular dynamics simulations of Li ion and H-conduction in polymer electrolytes

Molecular dynamics simulations of Li ion and H-conduction in polymer electrolytes 

Abstract This chapter describes the use of molecular dynamics (MD) simulations to understand structure and transport processes in polymer electrolytes for energy storage and conversion applications. For batteries, the polymer electrolytes studied with MD techniques have generally been of poly(ethylene oxide) (PEO)-type, while the fuel cell polymer electrolytes have been perfluorosulphonic acid (PFSA) membrane materials. The MD methodology, its benefits and its limitations are explained in the chapter, together with a review of some significant MD studies of polymer electrolytes. 

Key words computational chemistry, molecular dynamics, poly(ethylene oxide), Li mobility mechanism, perfluorosulphonic acid membranes. Nation, proton transport, battery, fuel cell. 

MD can be considered an especially helpful computational tool for studying polymer electrolytes. Polymers are usually too large for more complex simulation techniques using less approximation. MD gives insight into both structural and dynamical properties, and how these are related to 

At least two recent trends within computational chemistry, depending on the increasing computational strength and on algorithm development, can be identified first, the exploration of the domain between electronic structure calculations and molecular level simulations using methods such as QM/MM, Car-Parrinello, reactive force fields, etc. second, multiscale modelling, where results from complex level calculations are used as input in more macroscopic approaches in a coupled model.  

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