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Modelling proton transport

In this chapter we will review the recent developments in simulating and modelling proton transport. We will put a special emphasis on studies employing classical and quantum molecular-dynamics simulations, but also include basic studies that have focussed on model systems using accurate quantum-chemical methods. Proton-transport and diffusion phenomena in liquids – such as water, inorganic acids, or organic liquids – will be discussed as well as in biomolecules, solid-state materials, and at the solid-liquid interface. Many of these materials are used in proton-transporting fuel-cell membranes, so that membrane materials will be the focus of the last section.

Publication details

Print publication date
05 Oct 2010
Copyright year
2010
Print ISBN
978-1-84755-075-0
PDF eISBN
978-1-84973-088-4

From the book series:
SPR - Chemical Modelling