Dresden 2011 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Postersitzung I
MM 12.10: Poster
Montag, 14. März 2011, 17:30–19:00, P5
Generation of polarizable force fields for molecular dynamics simulations of metal oxide systems with long-range interactions — •Philipp Beck, Peter Brommer, and Hans-Rainer Trebin — Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Germany
The simulation of oxide systems is computationally much more demanding than that of metals or covalent materials due to long-range electrostatic interactions.
We use the Wolf [1] direct, pairwise r−1 summation method with spherical truncation for Coulomb interactions
and in addition extend it to dipolar interactions.
The polarizable oxygen atoms are described
with the Tangney-Scandalo [2] (TS) interaction force field
where the dipole moments are determined by iteration to a self-consistent solution.
After first simulation results [3] for microstructural and thermodynamic properties of silica with the
original TS force field, we now present a method to develop polarizable force fields which reparametrize the potentials
of the TS approach. The method can be applied to arbitrary metal oxides.
Our results agree with experiment and former simulation issues, but reduce the simulation time dramatically due to the linear scaling properties of the Wolf summation.
[1] D. Wolf et al., J. Chem. Phys. 110, 8254 (1999).
[2] P. Tangney and S. Scandalo, J. Chem. Phys. 117, 8898 (2002).
[3] P. Brommer, P. Beck, A. Chatzopoulos, F. Gähler, J. Roth and
H.-R. Trebin, J. Chem. Phys. 132, 194109 (2010).