Contribution to a conference proceedings/Contribution to a book

FZJ-2014-01362

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Atomistic Modelling of Redox Reactions in Non-Equilibrium

Dapp, W. (Corresponding author)FZJ* ; Müser, M.FZJ*

2014
John von Neumann Institute for Computing Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/5933

Abstract: We developed a new atomistic method to model (non-equilibrium) redox reaction using empirical force fields for use in MD simulations. To this end, we added the (formal) ionisation state as a discrete variable into the “split charge equilibration” method (SQE). This extension allows atoms to swap integer charges across bonds, in addition to exchanging fractional charges. We call this method “redoxSQE”, and, in first steps, used it to study contact electrification and to set up a model rechargeable nano-battery that reproduces the generic features of the discharge of a macroscopic battery qualitatively. Other popular charge-transfer force fields fundamentallycannot describe any history-dependent effect because they calculate the charge distribution as a unique function of atomic positions. For similar reasons, state-of-the-art DFT-based methods fail to describe redox reactions in non-equilibrium.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2014

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Database coverage:

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