TY  - CONF
AU  - Dapp, Wolfgang
AU  - Müser, Martin
TI  - Atomistic Modelling of Redox Reactions in Non-Equilibrium
VL  - 47
CY  - Jülich
PB  - John von Neumann Institute for Computing
M1  - FZJ-2014-01362
T2  - NIC Series
SP  - 25-32
PY  - 2014
AB  - 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.
T2  - NIC Symposium 2014
CY  - 12 Feb 2014 - 13 Feb 2014, Jülich (Germany)
Y2  - 12 Feb 2014 - 13 Feb 2014
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/151396
ER  -