Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 58: Computational Physics of Soft Matter II

CPP 58.10: Talk

Wednesday, March 18, 2015, 18:15–18:30, PC 203

Development of the extended ReaxFF+ approach to accurately model ionic system — •Oliver Böhm, Stephan Pfadenhauer, and Philipp Plänitz — AQcomputare GmbH, 09125 Chemnitz, Germany

In order to be able to describe ionic systems within a liquid environment we have extended the original bond order dependend reactive force field (ReaxFF) of the van Duin group [1]. The new approach is called ReaxFF+ [2]. It uses a new charge equilibrium scheme which is able to model ionic as well as neutral systems. The main goal is the correct description of the ionic and and covalent behaviour of bonds. This is realized by a bond order dependent Coloumb screening and an electronegativity which is a function of the over- and undercoordination. This allows the simulation of reactions in basic and acid solutions as well as the charge transfer in bond breaking reactions of neutral molecules. The accuracy of the scheme is demonstrated for different ionic molecules.

[1] A. van Duin et al., J. Phys. Chem. A, 105, 9396 (2001); J. Phys. Chem. A, 107, 3803 (2003)

[2] O. Böhm et al., J. Am. Chem. Soc. (2015) submitted